Method for dose-reduced 3D catheter tracking on a scanning-beam digital x-ray system using dynamic electronic collimation

NASA Astrophysics Data System (ADS)

Dunkerley, David A. P.; Funk, Tobias; Speidel, Michael A.

2016-03-01

Scanning-beam digital x-ray (SBDX) is an inverse geometry x-ray fluoroscopy system capable of tomosynthesis-based 3D catheter tracking. This work proposes a method of dose-reduced 3D tracking using dynamic electronic collimation (DEC) of the SBDX scanning x-ray tube. Positions in the 2D focal spot array are selectively activated to create a regionof- interest (ROI) x-ray field around the tracked catheter. The ROI position is updated for each frame based on a motion vector calculated from the two most recent 3D tracking results. The technique was evaluated with SBDX data acquired as a catheter tip inside a chest phantom was pulled along a 3D trajectory. DEC scans were retrospectively generated from the detector images stored for each focal spot position. DEC imaging of a catheter tip in a volume measuring 11.4 cm across at isocenter required 340 active focal spots per frame, versus 4473 spots in full-FOV mode. The dose-area-product (DAP) and peak skin dose (PSD) for DEC versus full field-of-view (FOV) scanning were calculated using an SBDX Monte Carlo simulation code. DAP was reduced to 7.4% to 8.4% of the full-FOV value, consistent with the relative number of active focal spots (7.6%). For image sequences with a moving catheter, PSD was 33.6% to 34.8% of the full-FOV value. The root-mean-squared-deviation between DEC-based 3D tracking coordinates and full-FOV 3D tracking coordinates was less than 0.1 mm. The 3D distance between the tracked tip and the sheath centerline averaged 0.75 mm. Dynamic electronic collimation can reduce dose with minimal change in tracking performance.

Quantitative measurement of eyestrain on 3D stereoscopic display considering the eye foveation model and edge information.

PubMed

Heo, Hwan; Lee, Won Oh; Shin, Kwang Yong; Park, Kang Ryoung

2014-05-15

We propose a new method for measuring the degree of eyestrain on 3D stereoscopic displays using a glasses-type of eye tracking device. Our study is novel in the following four ways: first, the circular area where a user's gaze position exists is defined based on the calculated gaze position and gaze estimation error. Within this circular area, the position where edge strength is maximized can be detected, and we determine this position as the gaze position that has a higher probability of being the correct one. Based on this gaze point, the eye foveation model is defined. Second, we quantitatively evaluate the correlation between the degree of eyestrain and the causal factors of visual fatigue, such as the degree of change of stereoscopic disparity (CSD), stereoscopic disparity (SD), frame cancellation effect (FCE), and edge component (EC) of the 3D stereoscopic display using the eye foveation model. Third, by comparing the eyestrain in conventional 3D video and experimental 3D sample video, we analyze the characteristics of eyestrain according to various factors and types of 3D video. Fourth, by comparing the eyestrain with or without the compensation of eye saccades movement in 3D video, we analyze the characteristics of eyestrain according to the types of eye movements in 3D video. Experimental results show that the degree of CSD causes more eyestrain than other factors.

Joint positions matter for ultrasound examination of RA patients-increased power Doppler signal in neutral versus flat position of hands.

PubMed

Husic, Rusmir; Lackner, Angelika; Stradner, Martin H; Hermann, Josef; Dejaco, Christian

2017-08-01

Position of joints might influence the result of US examination in patients with RA. The purpose of this work was to compare grey-scale (GS) and power Doppler (PWD) findings obtained in neutral vs flat position of hands. A cross-sectional study of 42 RA patients with active disease. Two dimensional and 3D sonography of wrists and MCP joints were conducted in two different joint positions: neutral position, which is a slight flexion of the fingers with relaxed extensor muscles; and flat position, where all palm and volar sides of fingers touch the Table. Two dimensional GS synovitis (GSS) and PWD signals were scored semi-quantitatively (0-3). For 3D sonography, the percentage of PWD voxels within a region of interest was calculated. GSS was not quantified using 3D sonography. Compared with neutral position, 2D PWD signals disappeared in 28.3% of joints upon flattening. The median global 2D PWD score (sum of all PWD scores of an individual patient) decreased from 8 to 3 ( P < 0.001), and the global 3D PWD voxel score from 3.8 to 0.9 ( P < 0.001). The reduction of PWD scores was similar in all joints (2D: minus 50%, 3D: minus 66.4-80.1%). Inter- and intrareader agreement of PWD results was good (intraclass correlation coefficient: 0.75-0.82). In RA, a neutral position of the hands is linked to a higher sensitivity of 2D and 3D sonography in detecting PWD signals at wrists and MCP joints, compared with a flat position. Standardization of the scanning procedure is essential for obtaining comparable US results in RA patients in trials and clinical routines. © The Author 2017. Published by Oxford University Press on behalf of the British Society for Rheumatology. All rights reserved. For Permissions, please email: journals.permissions@oup.com

An Evaluation of Two Internal Surrogates for Determining the Three-Dimensional Position of Peripheral Lung Tumors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Spoelstra, Femke; Soernsen de Koste, John R. van; Vincent, Andrew

2009-06-01

Purpose: Both carina and diaphragm positions have been used as surrogates during respiratory-gated radiotherapy. We studied the correlation of both surrogates with three-dimensional (3D) tumor position. Methods and Materials: A total of 59 repeat artifact-free four-dimensional (4D) computed tomography (CT) scans, acquired during uncoached breathing, were identified in 23 patients with Stage I lung cancer. Repeat scans were co-registered to the initial 4D CT scan, and tumor, carina, and ipsilateral diaphragm were manually contoured in all phases of each 4D CT data set. Correlation between positions of carina and diaphragm with 3D tumor position was studied by use of log-likelihoodmore » ratio statistics. Models to predict 3D tumor position from internal surrogates at end inspiration (EI) and end expiration (EE) were developed, and model accuracy was tested by calculating SDs of differences between predicted and actual tumor positions. Results: Motion of both the carina and diaphragm significantly correlated with tumor motion, but log-likelihood ratios indicated that the carina was more predictive for tumor position. When craniocaudal tumor position was predicted by use of craniocaudal carina positions, the SDs of the differences between the predicted and observed positions were 2.2 mm and 2.4 mm at EI and EE, respectively. The corresponding SDs derived with the diaphragm positions were 3.7 mm and 3.9 mm at EI and EE, respectively. Prediction errors in the other directions were comparable. Prediction accuracy was similar at EI and EE. Conclusions: The carina is a better surrogate of 3D tumor position than diaphragm position. Because residual prediction errors were observed in this analysis, additional studies will be performed using audio-coached scans.« less

3D Surface Reconstruction and Volume Calculation of Rills

NASA Astrophysics Data System (ADS)

Brings, Christine; Gronz, Oliver; Becker, Kerstin; Wirtz, Stefan; Seeger, Manuel; Ries, Johannes B.

2015-04-01

We use the low-cost, user-friendly photogrammetric Structure from Motion (SfM) technique, which is implemented in the Software VisualSfM, for 3D surface reconstruction and volume calculation of an 18 meter long rill in Luxembourg. The images were taken with a Canon HD video camera 1) before a natural rainfall event, 2) after a natural rainfall event and before a rill experiment and 3) after a rill experiment. Recording with a video camera results compared to a photo camera not only a huge time advantage, the method also guarantees more than adequately overlapping sharp images. For each model, approximately 8 minutes of video were taken. As SfM needs single images, we automatically selected the sharpest image from 15 frame intervals. The sharpness was estimated using a derivative-based metric. Then, VisualSfM detects feature points in each image, searches matching feature points in all image pairs, recovers the camera positions and finally by triangulation of camera positions and feature points the software reconstructs a point cloud of the rill surface. From the point cloud, 3D surface models (meshes) are created and via difference calculations of the pre and post models a visualization of the changes (erosion and accumulation areas) and quantification of erosion volumes are possible. The calculated volumes are presented in spatial units of the models and so real values must be converted via references. The outputs are three models at three different points in time. The results show that especially using images taken from suboptimal videos (bad lighting conditions, low contrast of the surface, too much in-motion unsharpness), the sharpness algorithm leads to much more matching features. Hence the point densities of the 3D models are increased and thereby clarify the calculations.

The accuracy of a 2D and 3D dendritic tip scaling parameter in predicting the columnar to equiaxed transition (CET)

NASA Astrophysics Data System (ADS)

Seredyński, M.; Rebow, M.; Banaszek, J.

2016-09-01

The dendrite tip kinetics model accuracy relies on the reliability of the stability constant used, which is usually experimentally determined for 3D situations and applied to 2D models. The paper reports authors' attempts to cure the situation by deriving 2D dendritic tip scaling parameter for aluminium-based alloy: Al-4wt%Cu. The obtained parameter is then incorporated into the KGT dendritic growth model in order to compare it with the original 3D KGT counterpart and to derive two-dimensional and three-dimensional versions of the modified Hunt's analytical model for the columnar-to-equiaxed transition (CET). The conclusions drawn from the above analysis are further confirmed through numerical calculations of the two cases of Al-4wt%Cu metallic alloy solidification using the front tracking technique. Results, including the porous zone-under-cooled liquid front position, the calculated solutal under-cooling and a new predictor of the relative tendency to form an equiaxed zone, are shown, compared and discussed two numerical cases. The necessity to calculate sufficiently precise values of the tip scaling parameter in 2D and 3D is stressed.

Quantitative Measurement of Eyestrain on 3D Stereoscopic Display Considering the Eye Foveation Model and Edge Information

PubMed Central

Heo, Hwan; Lee, Won Oh; Shin, Kwang Yong; Park, Kang Ryoung

2014-01-01

We propose a new method for measuring the degree of eyestrain on 3D stereoscopic displays using a glasses-type of eye tracking device. Our study is novel in the following four ways: first, the circular area where a user's gaze position exists is defined based on the calculated gaze position and gaze estimation error. Within this circular area, the position where edge strength is maximized can be detected, and we determine this position as the gaze position that has a higher probability of being the correct one. Based on this gaze point, the eye foveation model is defined. Second, we quantitatively evaluate the correlation between the degree of eyestrain and the causal factors of visual fatigue, such as the degree of change of stereoscopic disparity (CSD), stereoscopic disparity (SD), frame cancellation effect (FCE), and edge component (EC) of the 3D stereoscopic display using the eye foveation model. Third, by comparing the eyestrain in conventional 3D video and experimental 3D sample video, we analyze the characteristics of eyestrain according to various factors and types of 3D video. Fourth, by comparing the eyestrain with or without the compensation of eye saccades movement in 3D video, we analyze the characteristics of eyestrain according to the types of eye movements in 3D video. Experimental results show that the degree of CSD causes more eyestrain than other factors. PMID:24834910

System and Method for Measuring Skin Movement and Strain and Related Techniques

NASA Technical Reports Server (NTRS)

Newman, Dava J. (Inventor); Wessendorf, Ashley M. (Inventor)

2015-01-01

Described herein are systems and techniques for a motion capture system and a three-dimensional (3D) tracking system used to record body position and/or movements/motions and using the data to measure skin strain (a strain field) all along the body while a joint is in motion (dynamic) as well as in a fixed position (static). The data and technique can be used to quantify strains, calculate 3D contours, and derive patterns believed to reveal skin's properties during natural motions.

Shading of a computer-generated hologram by zone plate modulation.

PubMed

Kurihara, Takayuki; Takaki, Yasuhiro

2012-02-13

We propose a hologram calculation technique that enables reconstructing a shaded three-dimensional (3D) image. The amplitude distributions of zone plates, which generate the object points that constitute a 3D object, were two-dimensionally modulated. Two-dimensional (2D) amplitude modulation was determined on the basis of the Phong reflection model developed for computer graphics, which considers the specular, diffuse, and ambient reflection light components. The 2D amplitude modulation added variable and constant modulations: the former controlled the specular light component and the latter controlled the diffuse and ambient components. The proposed calculation technique was experimentally verified. The reconstructed image showed specular reflection that varied depending on the viewing position.

Three-dimensional motion of the uncovertebral joint during head rotation.

PubMed

Nagamoto, Yukitaka; Ishii, Takahiro; Iwasaki, Motoki; Sakaura, Hironobu; Moritomo, Hisao; Fujimori, Takahito; Kashii, Masafumi; Murase, Tsuyoshi; Yoshikawa, Hideki; Sugamoto, Kazuomi

2012-10-01

The uncovertebral joints are peculiar but clinically important anatomical structures of the cervical vertebrae. In the aged or degenerative cervical spine, osteophytes arising from an uncovertebral joint can cause cervical radiculopathy, often necessitating decompression surgery. Although these joints are believed to bear some relationship to head rotation, how the uncovertebral joints work during head rotation remains unclear. The purpose of this study is to elucidate 3D motion of the uncovertebral joints during head rotation. Study participants were 10 healthy volunteers who underwent 3D MRI of the cervical spine in 11 positions during head rotation: neutral (0°) and 15° increments to maximal head rotation on each side (left and right). Relative motions of the cervical spine were calculated by automatically superimposing a segmented 3D MR image of the vertebra in the neutral position over images of each position using the volume registration method. The 3D intervertebral motions of all 10 volunteers were standardized, and the 3D motion of uncovertebral joints was visualized on animations using data for the standardized motion. Inferred contact areas of uncovertebral joints were also calculated using a proximity mapping technique. The 3D animation of uncovertebral joints during head rotation showed that the joints alternate between contact and separation. Inferred contact areas of uncovertebral joints were situated directly lateral at the middle cervical spine and dorsolateral at the lower cervical spine. With increasing angle of rotation, inferred contact areas increased in the middle cervical spine, whereas areas in the lower cervical spine slightly decreased. In this study, the 3D motions of uncovertebral joints during head rotation were depicted precisely for the first time.

Ab initio study of nitrogen and position-specific oxygen kinetic isotope effects in the NO + O3 reaction

NASA Astrophysics Data System (ADS)

Walters, Wendell W.; Michalski, Greg

2016-12-01

Ab initio calculations have been carried out to investigate nitrogen (k15/k14) and position-specific oxygen (k17/k16O & k18/k16) kinetic isotope effects (KIEs) for the reaction between NO and O3 using CCSD(T)/6-31G(d) and CCSD(T)/6-311G(d) derived frequencies in the complete Bigeleisen equations. Isotopic enrichment factors are calculated to be -6.7‰, -1.3‰, -44.7‰, -14.1‰, and -0.3‰ at 298 K for the reactions involving the 15N16O, 14N18O, 18O16O16O, 16O18O16O, and 16O16O18O isotopologues relative to the 14N16O and 16O3 isotopologues, respectively (CCSD(T)/6-311G(d)). Using our oxygen position-specific KIEs, a kinetic model was constructed using Kintecus, which estimates the overall isotopic enrichment factors associated with unreacted O3 and the oxygen transferred to NO2 to be -19.6‰ and -22.8‰, respectively, (CCSD(T)/6-311G(d)) which tends to be in agreement with previously reported experimental data. While this result may be fortuitous, this agreement suggests that our model is capturing the most important features of the underlying physics of the KIE associated with this reaction (i.e., shifts in zero-point energies). The calculated KIEs will useful in future NOx isotopic modeling studies aimed at understanding the processes responsible for the observed tropospheric isotopic variations of NOx as well as for tropospheric nitrate.

Development of a four-dimensional Monte Carlo dose calculation system for real-time tumor-tracking irradiation with a gimbaled X-ray head.

PubMed

Ishihara, Yoshitomo; Nakamura, Mitsuhiro; Miyabe, Yuki; Mukumoto, Nobutaka; Matsuo, Yukinori; Sawada, Akira; Kokubo, Masaki; Mizowaki, Takashi; Hiraoka, Masahiro

2017-03-01

To develop a four-dimensional (4D) dose calculation system for real-time tumor tracking (RTTT) irradiation by the Vero4DRT. First, a 6-MV photon beam delivered by the Vero4DRT was simulated using EGSnrc. A moving phantom position was directly measured by a laser displacement gauge. The pan and tilt angles, monitor units, and the indexing time indicating the phantom position were also extracted from a log file. Next, phase space data at any angle were created from both the log file and particle data under the dynamic multileaf collimator. Irradiation both with and without RTTT, with the phantom moving, were simulated using several treatment field sizes. Each was compared with the corresponding measurement using films. Finally, dose calculation for each computed tomography dataset of 10 respiratory phases with the X-ray head rotated was performed to simulate the RTTT irradiation (4D plan) for lung, liver, and pancreatic cancer patients. Dose-volume histograms of the 4D plan were compared with those calculated on the single reference respiratory phase without the gimbal rotation [three-dimensional (3D) plan]. Differences between the simulated and measured doses were less than 3% for RTTT irradiation in most areas, except the high-dose gradient. For clinical cases, the target coverage in 4D plans was almost identical to that of the 3D plans. However, the doses to organs at risk in the 4D plans varied at intermediate- and low-dose levels. Our proposed system has acceptable accuracy for RTTT irradiation in the Vero4DRT and is capable of simulating clinical RTTT plans. Copyright © 2017 Associazione Italiana di Fisica Medica. Published by Elsevier Ltd. All rights reserved.

Gaze3DFix: Detecting 3D fixations with an ellipsoidal bounding volume.

PubMed

Weber, Sascha; Schubert, Rebekka S; Vogt, Stefan; Velichkovsky, Boris M; Pannasch, Sebastian

2017-10-26

Nowadays, the use of eyetracking to determine 2-D gaze positions is common practice, and several approaches to the detection of 2-D fixations exist, but ready-to-use algorithms to determine eye movements in three dimensions are still missing. Here we present a dispersion-based algorithm with an ellipsoidal bounding volume that estimates 3D fixations. Therefore, 3D gaze points are obtained using a vector-based approach and are further processed with our algorithm. To evaluate the accuracy of our method, we performed experimental studies with real and virtual stimuli. We obtained good congruence between stimulus position and both the 3D gaze points and the 3D fixation locations within the tested range of 200-600 mm. The mean deviation of the 3D fixations from the stimulus positions was 17 mm for the real as well as for the virtual stimuli, with larger variances at increasing stimulus distances. The described algorithms are implemented in two dynamic linked libraries (Gaze3D.dll and Fixation3D.dll), and we provide a graphical user interface (Gaze3DFixGUI.exe) that is designed for importing 2-D binocular eyetracking data and calculating both 3D gaze points and 3D fixations using the libraries. The Gaze3DFix toolkit, including both libraries and the graphical user interface, is available as open-source software at https://github.com/applied-cognition-research/Gaze3DFix .

Formation Dirac point and the topological surface states for HgCdTe-QW and mixed 3D HgCdTe TI

NASA Astrophysics Data System (ADS)

Marchewka, Michał

2017-01-01

In this paper the results of numerical calculations based on the finite difference method (FDM) for the 2D and 3D TI with and without uniaxial tensile strain for mixed Hg1-xCdxTe structures are presented. The numerical calculations were made using the 8×8 model for x from 0 up to 0.155 and for the wide range for the thickness from a few nm for 2D up to 150 nm for 3D TI as well as for different mismatch of the lattice constant and different barrier potential in the case of the QW. For the investigated region of the Cd composition (x value) the negative energy gap (Eg=Γ8-Γ6) in the Hg1-xCdxTe is smaller than in the case of pure HgTe which, as it turns out, has a significant influence on the topological surface states (TSS) and the position of the Dirac point for QW as well as for 3D TI. The results show that the strained gap and the position of the Dirac point against the Γ8 is a function of the x-Cd compounds in the case of the 3D TI as well as the critical width of the mixed Hg1-xCdxTe QW.

The Minimum Binding Energy and Size of Doubly Muonic D3 Molecule

NASA Astrophysics Data System (ADS)

Eskandari, M. R.; Faghihi, F.; Mahdavi, M.

The minimum energy and size of doubly muonic D3 molecule, which two of the electrons are replaced by the much heavier muons, are calculated by the well-known variational method. The calculations show that the system possesses two minimum positions, one at typically muonic distance and the second at the atomic distance. It is shown that at the muonic distance, the effective charge, zeff is 2.9. We assumed a symmetric planar vibrational model between two minima and an oscillation potential energy is approximated in this region.

Electronic structure of LiGaS 2

NASA Astrophysics Data System (ADS)

Atuchin, V. V.; Isaenko, L. I.; Kesler, V. G.; Lobanov, S.; Huang, H.; Lin, Z. S.

2009-04-01

X-ray photoelectron spectroscopy (XPS) measurement has been performed to determine the valence band structure of LiGaS 2 crystals. The experimental measurement is compared with the electronic structure obtained from the density functional calculations. It is found that the Ga 3d states in the XPS spectrum are much higher than the calculated results. In order to eliminate this discrepancy, the LDA+ U method is employed and reasonable agreement is achieved. Further calculations show that the difference of the linear and nonlinear optical coefficients between LDA and LDA+ U calculations is negligibly small, indicating that the Ga 3d states are actually independent of the excited properties of LiGaS 2 crystals since they are located at a very deep position in the valence bands.

Thin Shell Model for NIF capsule stagnation studies

NASA Astrophysics Data System (ADS)

Hammer, J. H.; Buchoff, M.; Brandon, S.; Field, J. E.; Gaffney, J.; Kritcher, A.; Nora, R. C.; Peterson, J. L.; Spears, B.; Springer, P. T.

2015-11-01

We adapt the thin shell model of Ott et al. to asymmetric ICF capsule implosions on NIF. Through much of an implosion, the shell aspect ratio is large so the thin shell approximation is well satisfied. Asymmetric pressure drive is applied using an analytic form for ablation pressure as a function of the x-ray flux, as well as time-dependent 3D drive asymmetry from hohlraum calculations. Since deviations from a sphere are small through peak velocity, we linearize the equations, decompose them by spherical harmonics and solve ODE's for the coefficients. The model gives the shell position, velocity and areal mass variations at the time of peak velocity, near 250 microns radius. The variables are used to initialize 3D rad-hydro calculations with the HYDRA and ARES codes. At link time the cold fuel shell and ablator are each characterized by a density, adiabat and mass. The thickness, position and velocity of each point are taken from the thin shell model. The interior of the shell is filled with a uniform gas density and temperature consistent with the 3/2PV energy found from 1D rad-hydro calculations. 3D linked simulations compare favorably with integrated simulations of the entire implosion. Through generating synthetic diagnostic data, the model offers a method for quickly testing hypothetical sources of asymmetry and comparing with experiment. Prepared by LLNL under Contract DE-AC52-07NA27344.

Constructing a Database from Multiple 2D Images for Camera Pose Estimation and Robot Localization

NASA Technical Reports Server (NTRS)

Wolf, Michael; Ansar, Adnan I.; Brennan, Shane; Clouse, Daniel S.; Padgett, Curtis W.

2012-01-01

The LMDB (Landmark Database) Builder software identifies persistent image features (landmarks) in a scene viewed multiple times and precisely estimates the landmarks 3D world positions. The software receives as input multiple 2D images of approximately the same scene, along with an initial guess of the camera poses for each image, and a table of features matched pair-wise in each frame. LMDB Builder aggregates landmarks across an arbitrarily large collection of frames with matched features. Range data from stereo vision processing can also be passed to improve the initial guess of the 3D point estimates. The LMDB Builder aggregates feature lists across all frames, manages the process to promote selected features to landmarks, and iteratively calculates the 3D landmark positions using the current camera pose estimations (via an optimal ray projection method), and then improves the camera pose estimates using the 3D landmark positions. Finally, it extracts image patches for each landmark from auto-selected key frames and constructs the landmark database. The landmark database can then be used to estimate future camera poses (and therefore localize a robotic vehicle that may be carrying the cameras) by matching current imagery to landmark database image patches and using the known 3D landmark positions to estimate the current pose.

Dynamic motion analysis of dart throwers motion visualized through computerized tomography and calculation of the axis of rotation.

PubMed

Edirisinghe, Y; Troupis, J M; Patel, M; Smith, J; Crossett, M

2014-05-01

We used a dynamic three-dimensional (3D) mapping method to model the wrist in dynamic unrestricted dart throwers motion in three men and four women. With the aid of precision landmark identification, a 3D coordinate system was applied to the distal radius and the movement of the carpus was described. Subsequently, with dynamic 3D reconstructions and freedom to position the camera viewpoint anywhere in space, we observed the motion pathways of all carpal bones in dart throwers motion and calculated its axis of rotation. This was calculated to lie in 27° of anteversion from the coronal plane and 44° of varus angulation relative to the transverse plane. This technique is a safe and a feasible carpal imaging method to gain key information for decision making in future hand surgical and rehabilitative practices.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, M; Suh, T; Cho, W

Purpose: A potential validation tool for compensating patient positioning error was developed using 2D/3D and 3D/3D image registration. Methods: For 2D/3D registration, digitally reconstructed radiography (DRR) and three-dimensional computed tomography (3D-CT) images were applied. The ray-casting algorithm is the most straightforward method for generating DRR. We adopted the traditional ray-casting method, which finds the intersections of a ray with all objects, voxels of the 3D-CT volume in the scene. The similarity between the extracted DRR and orthogonal image was measured by using a normalized mutual information method. Two orthogonal images were acquired from a Cyber-Knife system from the anterior-posterior (AP)more » and right lateral (RL) views. The 3D-CT and two orthogonal images of an anthropomorphic phantom and head and neck cancer patient were used in this study. For 3D/3D registration, planning CT and in-room CT image were applied. After registration, the translation and rotation factors were calculated to position a couch to be movable in six dimensions. Results: Registration accuracies and average errors of 2.12 mm ± 0.50 mm for transformations and 1.23° ± 0.40° for rotations were acquired by 2D/3D registration using an anthropomorphic Alderson-Rando phantom. In addition, registration accuracies and average errors of 0.90 mm ± 0.30 mm for transformations and 1.00° ± 0.2° for rotations were acquired using CT image sets. Conclusion: We demonstrated that this validation tool could compensate for patient positioning error. In addition, this research could be the fundamental step for compensating patient positioning error at the first Korea heavy-ion medical accelerator treatment center.« less

Usefulness of image morphing techniques in cancer treatment by conformal radiotherapy

NASA Astrophysics Data System (ADS)

Atoui, Hussein; Sarrut, David; Miguet, Serge

2004-05-01

Conformal radiotherapy is a cancer treatment technique, that targets high-energy X-rays to tumors with minimal exposure to surrounding healthy tissues. Irradiation ballistics is calculated based on an initial 3D Computerized Tomography (CT) scan. At every treatment session, the random positioning of the patient, compared to the reference position defined by the initial 3D CT scan, can generate treatment inaccuracies. Positioning errors potentially predispose to dangerous exposure to healthy tissues as well as insufficient irradiation to the tumor. A proposed solution would be the use of portal images generated by Electronic Portal Imaging Devices (EPID). Portal images (PI) allow a comparison with reference images retained by physicians, namely Digitally Reconstructed Radiographs (DRRs). At present, physicians must estimate patient positional errors by visual inspection. However, this may be inaccurate and consumes time. The automation of this task has been the subject of many researches. Unfortunately, the intensive use of DRRs and the high computing time required have prevented real time implementation. We are currently investigating a new method for DRR generation that calculates intermediate DRRs by 2D deformation of previously computed DRRs. We approach this investigation with the use of a morphing-based technique named mesh warping.

Rapid 3D Reconstruction for Image Sequence Acquired from UAV Camera

PubMed Central

Qu, Yufu; Huang, Jianyu; Zhang, Xuan

2018-01-01

In order to reconstruct three-dimensional (3D) structures from an image sequence captured by unmanned aerial vehicles’ camera (UAVs) and improve the processing speed, we propose a rapid 3D reconstruction method that is based on an image queue, considering the continuity and relevance of UAV camera images. The proposed approach first compresses the feature points of each image into three principal component points by using the principal component analysis method. In order to select the key images suitable for 3D reconstruction, the principal component points are used to estimate the interrelationships between images. Second, these key images are inserted into a fixed-length image queue. The positions and orientations of the images are calculated, and the 3D coordinates of the feature points are estimated using weighted bundle adjustment. With this structural information, the depth maps of these images can be calculated. Next, we update the image queue by deleting some of the old images and inserting some new images into the queue, and a structural calculation of all the images can be performed by repeating the previous steps. Finally, a dense 3D point cloud can be obtained using the depth–map fusion method. The experimental results indicate that when the texture of the images is complex and the number of images exceeds 100, the proposed method can improve the calculation speed by more than a factor of four with almost no loss of precision. Furthermore, as the number of images increases, the improvement in the calculation speed will become more noticeable. PMID:29342908

Rapid 3D Reconstruction for Image Sequence Acquired from UAV Camera.

PubMed

Qu, Yufu; Huang, Jianyu; Zhang, Xuan

2018-01-14

In order to reconstruct three-dimensional (3D) structures from an image sequence captured by unmanned aerial vehicles' camera (UAVs) and improve the processing speed, we propose a rapid 3D reconstruction method that is based on an image queue, considering the continuity and relevance of UAV camera images. The proposed approach first compresses the feature points of each image into three principal component points by using the principal component analysis method. In order to select the key images suitable for 3D reconstruction, the principal component points are used to estimate the interrelationships between images. Second, these key images are inserted into a fixed-length image queue. The positions and orientations of the images are calculated, and the 3D coordinates of the feature points are estimated using weighted bundle adjustment. With this structural information, the depth maps of these images can be calculated. Next, we update the image queue by deleting some of the old images and inserting some new images into the queue, and a structural calculation of all the images can be performed by repeating the previous steps. Finally, a dense 3D point cloud can be obtained using the depth-map fusion method. The experimental results indicate that when the texture of the images is complex and the number of images exceeds 100, the proposed method can improve the calculation speed by more than a factor of four with almost no loss of precision. Furthermore, as the number of images increases, the improvement in the calculation speed will become more noticeable.

DOE Office of Scientific and Technical Information (OSTI.GOV)

S. Bays; W. Skerjanc; M. Pope

A comparative analysis and comparison of results obtained between 2-D lattice calculations and 3-D full core nodal calculations, in the frame of MOX fuel design, was conducted. This study revealed a set of advantages and disadvantages, with respect to each method, which can be used to guide the level of accuracy desired for future fuel and fuel cycle calculations. For the purpose of isotopic generation for fuel cycle analyses, the approach of using a 2-D lattice code (i.e., fuel assembly in infinite lattice) gave reasonable predictions of uranium and plutonium isotope concentrations at the predicted 3-D core simulation batch averagemore » discharge burnup. However, it was found that the 2-D lattice calculation can under-predict the power of pins located along a shared edge between MOX and UO2 by as much as 20%. In this analysis, this error did not occur in the peak pin. However, this was a coincidence and does not rule out the possibility that the peak pin could occur in a lattice position with high calculation uncertainty in future un-optimized studies. Another important consideration in realistic fuel design is the prediction of the peak axial burnup and neutron fluence. The use of 3-D core simulation gave peak burnup conditions, at the pellet level, to be approximately 1.4 times greater than what can be predicted using back-of-the-envelope assumptions of average specific power and irradiation time.« less

Scop3D: three-dimensional visualization of sequence conservation.

PubMed

Vermeire, Tessa; Vermaere, Stijn; Schepens, Bert; Saelens, Xavier; Van Gucht, Steven; Martens, Lennart; Vandermarliere, Elien

2015-04-01

The integration of a protein's structure with its known sequence variation provides insight on how that protein evolves, for instance in terms of (changing) function or immunogenicity. Yet, collating the corresponding sequence variants into a multiple sequence alignment, calculating each position's conservation, and mapping this information back onto a relevant structure is not straightforward. We therefore built the Sequence Conservation on Protein 3D structure (scop3D) tool to perform these tasks automatically. The output consists of two modified PDB files in which the B-values for each position are replaced by the percentage sequence conservation, or the information entropy for each position, respectively. Furthermore, text files with absolute and relative amino acid occurrences for each position are also provided, along with snapshots of the protein from six distinct directions in space. The visualization provided by scop3D can for instance be used as an aid in vaccine development or to identify antigenic hotspots, which we here demonstrate based on an analysis of the fusion proteins of human respiratory syncytial virus and mumps virus. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Development of a patient positioning error compensation tool for Korea Heavy-Ion Medical Accelerator Treatment Center

NASA Astrophysics Data System (ADS)

Kim, Min-Joo; Suh, Tae-Suk; Cho, Woong; Jung, Won-Gyun

2015-07-01

In this study, a potential validation tool for compensating for the patient positioning error was developed by using 2D/3D and 3D/3D image registration. For 2D/3D registration, digitallyreconstructed radiography (DRR) and three-dimensional computed tomography (3D-CT) images were applied. The ray-casting algorithm is the most straightforward method for generating DRR, so we adopted the traditional ray-casting method, which finds the intersections of a ray with all objects, voxels of the 3D-CT volume in the scene. The similarity between the extracted DRR and the orthogonal image was measured by using a normalized mutual information method. Two orthogonal images were acquired from a Cyber-knife system from the anterior-posterior (AP) and right lateral (RL) views. The 3D-CT and the two orthogonal images of an anthropomorphic phantom and of the head and neck of a cancer patient were used in this study. For 3D/3D registration, planning CT and in-room CT images were applied. After registration, the translation and the rotation factors were calculated to position a couch to be movable in six dimensions. Registration accuracies and average errors of 2.12 mm ± 0.50 mm for transformations and 1.23 ° ± 0.40 ° for rotations were acquired by using 2D/3D registration with the anthropomorphic Alderson-Rando phantom. In addition, registration accuracies and average errors of 0.90 mm ± 0.30 mm for transformations and 1.00 ° ± 0.2 ° for rotations were acquired by using CT image sets. We demonstrated that this validation tool could compensate for patient positioning errors. In addition, this research could be a fundamental step in compensating for patient positioning errors at the Korea Heavy-ion Medical Accelerator Treatment Center.

Two-Dimensional Ffowcs Williams/Hawkings Equation Solver

NASA Technical Reports Server (NTRS)

Lockard, David P.

2005-01-01

FWH2D is a Fortran 90 computer program that solves a two-dimensional (2D) version of the equation, derived by J. E. Ffowcs Williams and D. L. Hawkings, for sound generated by turbulent flow. FWH2D was developed especially for estimating noise generated by airflows around such approximately 2D airframe components as slats. The user provides input data on fluctuations of pressure, density, and velocity on some surface. These data are combined with information about the geometry of the surface to calculate histories of thickness and loading terms. These histories are fast-Fourier-transformed into the frequency domain. For each frequency of interest and each observer position specified by the user, kernel functions are integrated over the surface by use of the trapezoidal rule to calculate a pressure signal. The resulting frequency-domain signals are inverse-fast-Fourier-transformed back into the time domain. The output of the code consists of the time- and frequency-domain representations of the pressure signals at the observer positions. Because of its approximate nature, FWH2D overpredicts the noise from a finite-length (3D) component. The advantage of FWH2D is that it requires a fraction of the computation time of a 3D Ffowcs Williams/Hawkings solver.

SU-F-I-11: Software Development for 4D-CBCT Research of Real-Time-Image Gated Spot Scanning Proton Therapy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fujii, T; Fujii, Y; Shimizu, S

Purpose: To acquire correct information for inside the body in patient positioning of Real-time-image Gated spot scanning Proton Therapy (RGPT), utilization of tomographic image at exhale phase of patient respiration obtained from 4-dimensional Cone beam CT (4D-CBCT) has been desired. We developed software named “Image Analysis Platform” for 4D-CBCT researches which has technique to segment projection-images based on 3D marker position in the body. The 3D marker position can be obtained by using two axes CBCT system at Hokkaido University Hospital Proton Therapy Center. Performance verification of the software was implemented. Methods: The software calculates 3D marker position retrospectively bymore » using matching positions on pair projection-images obtained by two axes fluoroscopy mode of CBCT system. Log data of 3D marker tracking are outputted after the tracking. By linking the Log data and gantry-angle file of projection-image, all projection-images are equally segmented to spatial five-phases according to marker 3D position of SI direction and saved to specified phase folder. Segmented projection-images are used for CBCT reconstruction of each phase. As performance verification of the software, test of segmented projection-images was implemented for sample CT phantom (Catphan) image acquired by two axes fluoroscopy mode of CBCT. Dummy marker was added on the images. Motion of the marker was modeled to move in 3D space. Motion type of marker is sin4 wave function has amplitude 10.0 mm/5.0 mm/0 mm, cycle 4 s/4 s/0 s for SI/AP/RL direction. Results: The marker was tracked within 0.58 mm accuracy in 3D for all images, and it was confirmed that all projection-images were segmented and saved to each phase folder correctly. Conclusion: We developed software for 4D-CBCT research which can segment projection-image based on 3D marker position. It will be helpful to create high quality of 4D-CBCT reconstruction image for RGPT.« less

Effect of Receiver Choosing on Point Positions Determination in Network RTK

NASA Astrophysics Data System (ADS)

Bulbul, Sercan; Inal, Cevat

2016-04-01

Nowadays, the developments in GNSS technique allow to determinate point positioning in real time. Initially, point positioning was determined by RTK (Real Time Kinematic) based on a reference station. But, to avoid systematic errors in this method, distance between the reference points and rover receiver must be shorter than10 km. To overcome this restriction in RTK method, the idea of setting more than one reference point had been suggested and, CORS (Continuously Operations Reference Systems) was put into practice. Today, countries like ABD, Germany, Japan etc. have set CORS network. CORS-TR network which has 146 reference points has also been established in 2009 in Turkey. In CORS-TR network, active CORS approach was adopted. In Turkey, CORS-TR reference stations covering whole country are interconnected and, the positions of these stations and atmospheric corrections are continuously calculated. In this study, in a selected point, RTK measurements based on CORS-TR, were made with different receivers (JAVAD TRIUMPH-1, TOPCON Hiper V, MAGELLAN PRoMark 500, PENTAX SMT888-3G, SATLAB SL-600) and with different correction techniques (VRS, FKP, MAC). In the measurements, epoch interval was taken as 5 seconds and measurement time as 1 hour. According to each receiver and each correction technique, means and differences between maximum and minimum values of measured coordinates, root mean squares in the directions of coordinate axis and 2D and 3D positioning precisions were calculated, the results were evaluated by statistical methods and the obtained graphics were interpreted. After evaluation of the measurements and calculations, for each receiver and each correction technique; the coordinate differences between maximum and minimum values were measured to be less than 8 cm, root mean squares in coordinate axis directions less than ±1.5 cm, 2D point positioning precisions less than ±1.5 cm and 3D point positioning precisions less than ±1.5 cm. In the measurement point, it has been concluded that VRS correction technique is generally better than other corrections techniques.

A Vision-Aided 3D Path Teaching Method before Narrow Butt Joint Welding

PubMed Central

Zeng, Jinle; Chang, Baohua; Du, Dong; Peng, Guodong; Chang, Shuhe; Hong, Yuxiang; Wang, Li; Shan, Jiguo

2017-01-01

For better welding quality, accurate path teaching for actuators must be achieved before welding. Due to machining errors, assembly errors, deformations, etc., the actual groove position may be different from the predetermined path. Therefore, it is significant to recognize the actual groove position using machine vision methods and perform an accurate path teaching process. However, during the teaching process of a narrow butt joint, the existing machine vision methods may fail because of poor adaptability, low resolution, and lack of 3D information. This paper proposes a 3D path teaching method for narrow butt joint welding. This method obtains two kinds of visual information nearly at the same time, namely 2D pixel coordinates of the groove in uniform lighting condition and 3D point cloud data of the workpiece surface in cross-line laser lighting condition. The 3D position and pose between the welding torch and groove can be calculated after information fusion. The image resolution can reach 12.5 μm. Experiments are carried out at an actuator speed of 2300 mm/min and groove width of less than 0.1 mm. The results show that this method is suitable for groove recognition before narrow butt joint welding and can be applied in path teaching fields of 3D complex components. PMID:28492481

A Vision-Aided 3D Path Teaching Method before Narrow Butt Joint Welding.

PubMed

Zeng, Jinle; Chang, Baohua; Du, Dong; Peng, Guodong; Chang, Shuhe; Hong, Yuxiang; Wang, Li; Shan, Jiguo

2017-05-11

For better welding quality, accurate path teaching for actuators must be achieved before welding. Due to machining errors, assembly errors, deformations, etc., the actual groove position may be different from the predetermined path. Therefore, it is significant to recognize the actual groove position using machine vision methods and perform an accurate path teaching process. However, during the teaching process of a narrow butt joint, the existing machine vision methods may fail because of poor adaptability, low resolution, and lack of 3D information. This paper proposes a 3D path teaching method for narrow butt joint welding. This method obtains two kinds of visual information nearly at the same time, namely 2D pixel coordinates of the groove in uniform lighting condition and 3D point cloud data of the workpiece surface in cross-line laser lighting condition. The 3D position and pose between the welding torch and groove can be calculated after information fusion. The image resolution can reach 12.5 μm. Experiments are carried out at an actuator speed of 2300 mm/min and groove width of less than 0.1 mm. The results show that this method is suitable for groove recognition before narrow butt joint welding and can be applied in path teaching fields of 3D complex components.

Giant Faraday effect due to Pauli exclusion principle in 3D topological insulators.

PubMed

Paudel, Hari P; Leuenberger, Michael N

2014-02-26

Experiments using ARPES, which is based on the photoelectric effect, show that the surface states in 3D topological insulators (TI) are helical. Here we consider Weyl interface fermions due to band inversion in narrow-bandgap semiconductors, such as Pb1-xSnxTe. The positive and negative energy solutions can be identified by means of opposite helicity in terms of the spin helicity operator in 3D TI as ĥ(TI) = (1/ |p|_ |) β (σ|_ x p|_ ) · z^, where β is a Dirac matrix and z^ points perpendicular to the interface. Using the 3D Dirac equation and bandstructure calculations we show that the transitions between positive and negative energy solutions, giving rise to electron-hole pairs, obey strict optical selection rules. In order to demonstrate the consequences of these selection rules, we consider the Faraday effect due to the Pauli exclusion principle in a pump-probe setup using a 3D TI double interface of a PbTe/Pb₀.₃₁Sn₀.₆₉Te/PbTe heterostructure. For that we calculate the optical conductivity tensor of this heterostructure, which we use to solve Maxwell's equations. The Faraday rotation angle exhibits oscillations as a function of probe wavelength and thickness of the heterostructure. The maxima in the Faraday rotation angle are of the order of mrds.

Fiducial-based fusion of 3D dental models with magnetic resonance imaging.

PubMed

Abdi, Amir H; Hannam, Alan G; Fels, Sidney

2018-04-16

Magnetic resonance imaging (MRI) is widely used in study of maxillofacial structures. While MRI is the modality of choice for soft tissues, it fails to capture hard tissues such as bone and teeth. Virtual dental models, acquired by optical 3D scanners, are becoming more accessible for dental practice and are starting to replace the conventional dental impressions. The goal of this research is to fuse the high-resolution 3D dental models with MRI to enhance the value of imaging for applications where detailed analysis of maxillofacial structures are needed such as patient examination, surgical planning, and modeling. A subject-specific dental attachment was digitally designed and 3D printed based on the subject's face width and dental anatomy. The attachment contained 19 semi-ellipsoidal concavities in predetermined positions where oil-based ellipsoidal fiducial markers were later placed. The MRI was acquired while the subject bit on the dental attachment. The spatial position of the center of mass of each fiducial in the resultant MR Image was calculated by averaging its voxels' spatial coordinates. The rigid transformation to fuse dental models to MRI was calculated based on the least squares mapping of corresponding fiducials and solved via singular-value decomposition. The target registration error (TRE) of the proposed fusion process, calculated in a leave-one-fiducial-out fashion, was estimated at 0.49 mm. The results suggest that 6-9 fiducials suffice to achieve a TRE of equal to half the MRI voxel size. Ellipsoidal oil-based fiducials produce distinguishable intensities in MRI and can be used as registration fiducials. The achieved accuracy of the proposed approach is sufficient to leverage the merged 3D dental models with the MRI data for a finer analysis of the maxillofacial structures where complete geometry models are needed.

Acute effect of intravenously applied alcohol in the human striatal and extrastriatal D2 /D3 dopamine system.

PubMed

Pfeifer, Philippe; Tüscher, Oliver; Buchholz, Hans Georg; Gründer, Gerhard; Vernaleken, Ingo; Paulzen, Michael; Zimmermann, Ulrich S; Maus, Stephan; Lieb, Klaus; Eggermann, Thomas; Fehr, Christoph; Schreckenberger, Mathias

2017-09-01

Investigations on the acute effects of alcohol in the human mesolimbic dopamine D 2 /D 3 receptor system have yielded conflicting results. With respect to the effects of alcohol on extrastriatal D 2 /D 3 dopamine receptors no investigations have been reported yet. Therefore we applied PET imaging using the postsynaptic dopamine D 2 /D 3 receptor ligand [ 18 F]fallypride addressing the question, whether intravenously applied alcohol stimulates the extrastriatal and striatal dopamine system. We measured subjective effects of alcohol and made correlation analyses with the striatal and extrastriatal D 2 /D 3 binding potential. Twenty-four healthy male μ-opioid receptor (OPRM1)118G allele carriers underwent a standardized intravenous and placebo alcohol administration. The subjective effects of alcohol were measured with a visual analogue scale. For the evaluation of the dopamine response we calculated the binding potential (BP ND ) by using the simplified reference tissue model (SRTM). In addition, we calculated distribution volumes (target and reference regions) in 10 subjects for which metabolite corrected arterial samples were available. In the alcohol condition no significant dopamine response in terms of a reduction of BP ND was observed in striatal and extrastriatal brain regions. We found a positive correlation for 'liking' alcohol and the BP ND in extrastriatal brain regions (Inferior frontal cortex (IFC) (r = 0.533, p = 0.007), orbitofrontal cortex (OFC) (r = 0.416, p = 0.043) and prefrontal cortex (PFC) (r = 0.625, p = 0.001)). The acute alcohol effects on the D 2 /D 3 dopamine receptor binding potential of the striatal and extrastriatal system in our experiment were insignificant. A positive correlation of the subjective effect of 'liking' alcohol with cortical D 2 /D 3 receptors may hint at an addiction relevant trait. © 2016 Society for the Study of Addiction.

Non-invasive volumetric analysis of asymptomatic hands using a 3-D scanner

PubMed Central

Shinkai, Hiroki; Yamamoto, Michiro; Tatebe, Masahiro; Iwatsuki, Katsuyuki; Kurimoto, Shigeru; Hirata, Hitoshi

2017-01-01

Hand swelling is one of the symptoms often seen in practice, but none of the available morphometric methods can quickly and efficiently quantify hand volume in an objective manner, and the current gold-standard volume measurement requires immersion in water, which can be difficult to use. Therefore, we aimed to analyze the accuracy of using 3-dimensional (3-D) scanning to measure hand volume. First, we compared the hand volume calculated using the 3-D scanner to that calculated from the conventional method among 109 volunteers to determine the reliability of 3-D measurements. We defined the beginning of the hand as the distal wrist crease, and 3-D forms of the hands were captured by the 3-D scanning system. Second, 238 volunteers (87 men, 151 women) with no disease or history of hand surgery underwent 3-D scanning. Data collected included age, height, weight, and shoe size. The wrist circumference (WC) and the distance between distal wrist crease and tip of middle finger (DDT) were measured. Statistical analyses were performed using linear regression to investigate the relationship between the hand volume and these parameters. In the first study, a significantly strong positive correlation was observed [R = 0.98] between the hand volume calculated via 3-D scanning and that calculated via the conventional method. In the second study, no significant differences between the volumes, WC or DDT of right and left hands were found. The correlations of hand volume with weight, WC, and DDT were strong. We created a formula to predict the hand volume using these parameters; these variables explained approximately 80% of the predicted volume. We confirmed that the new 3-D scanning method, which is performed without touching the hand and can record the form of the hand, yields an accurate volumetric analysis of an asymptomatic hand. PMID:28796816

3D gain modeling of LMJ and NIF amplifiers

NASA Astrophysics Data System (ADS)

LeTouze, Geoffroy; Cabourdin, Olivier; Mengue, J. F.; Guenet, Mireille; Grebot, Eric; Seznec, Stephane E.; Jancaitis, Kenneth S.; Marshall, Christopher D.; Zapata, Luis E.; Erlandson, A. E.

1999-07-01

A 3D ray-trace model has been developed to predict the performance of flashlamp pumped laser amplifiers. The computer program, written in C++, includes a graphical display option using the Open Inventor library, as well as a parser and a loader allowing the user to easily model complex multi-segment amplifier systems. It runs both on a workstation cluster at LLNL, and on the T3E Cray at CEA. We will discuss how we have reduce the required computation time without changing precision by optimizing the parameters which set the discretization level of the calculation. As an example, the sample of calculation points is chosen to fit the pumping profile through the thickness of amplifier slabs. We will show the difference in pump rates with our latest model as opposed to those produced by our earlier 2.5D code AmpModel. We will also present the results of calculations which model surfaces and other 3D effects such as top and bottom refelcotr positions and reflectivity which could not be included in the 2.5D model. This new computer model also includes a full 3D calculation of the amplified spontaneous emission rate in the laser slab, as opposed to the 2.5D model which tracked only the variation in the gain across the transverse dimensions of the slab. We will present the impact of this evolution of the model on the predicted stimulated decay rate and the resulting gain distribution. Comparison with most recent AmpLab experimental result will be presented, in the different typical NIF and LMJ configurations.

Comparison of Analysis Results Between 2D/1D Synthesis and RAPTOR-M3G in the Korea Standard Nuclear Plant (KSNP)

NASA Astrophysics Data System (ADS)

Joung Lim, Mi; Maeng, Young Jae; Fero, Arnold H.; Anderson, Stanwood L.

2016-02-01

The 2D/1D synthesis methodology has been used to calculate the fast neutron (E > 1.0 MeV) exposure to the beltline region of the reactor pressure vessel. This method uses the DORT 3.1 discrete ordinates code and the BUGLE-96 cross-section library based on ENDF/B-VI. RAPTOR-M3G (RApid Parallel Transport Of Radiation-Multiple 3D Geometries) which performs full 3D calculations was developed and is based on domain decomposition algorithms, where the spatial and angular domains are allocated and processed on multi-processor computer architecture. As compared to traditional single-processor applications, this approach reduces the computational load as well as the memory requirement per processor. Both methods are applied to surveillance test results for the Korea Standard Nuclear Plant (KSNP)-OPR (Optimized Power Reactor) 1000 MW. The objective of this paper is to compare the results of the KSNP surveillance program between 2D/1D synthesis and RAPTOR-M3G. Each operating KSNP has a reactor vessel surveillance program consisting of six surveillance capsules located between the core and the reactor vessel in the downcomer region near the reactor vessel wall. In addition to the In-Vessel surveillance program, an Ex-Vessel Neutron Dosimetry (EVND) program has been implemented. In order to estimate surveillance test results, cycle-specific forward transport calculations were performed by 2D/1D synthesis and by RAPTOR-M3G. The ratio between measured and calculated (M/C) reaction rates will be discussed. The current plan is to install an EVND system in all of the Korea PWRs including the new reactor type, APR (Advanced Power Reactor) 1400 MW. This work will play an important role in establishing a KSNP-specific database of surveillance test results and will employ RAPTOR-M3G for surveillance dosimetry location as well as positions in the KSNP reactor vessel.

Three-dimensional analysis of implanted magnetic-resonance-visible meshes.

PubMed

Sindhwani, Nikhil; Feola, Andrew; De Keyzer, Frederik; Claus, Filip; Callewaert, Geertje; Urbankova, Iva; Ourselin, Sebastien; D'hooge, Jan; Deprest, Jan

2015-10-01

Our primary objective was to develop relevant algorithms for quantification of mesh position and 3D shape in magnetic resonance (MR) images. In this proof-of-principle study, one patient with severe anterior vaginal wall prolapse was implanted with an MR-visible mesh. High-resolution MR images of the pelvis were acquired 6 weeks and 8 months postsurgery. 3D models were created using semiautomatic segmentation techniques. Conformational changes were recorded quantitatively using part-comparison analysis. An ellipticity measure is proposed to record longitudinal conformational changes in the mesh arms. The surface that is the effective reinforcement provided by the mesh is calculated using a novel methodology. The area of this surface is the effective support area (ESA). MR-visible mesh was clearly outlined in the images, which allowed us to longitudinally quantify mesh configuration between 6 weeks and 8 months after implantation. No significant changes were found in mesh position, effective support area, conformation of the mesh's main body, and arm length during the period of observation. Ellipticity profiles show longitudinal conformational changes in posterior arms. This paper proposes novel methodologies for a systematic 3D assessment of the position and morphology of MR-visible meshes. A novel semiautomatic tool was developed to calculate the effective area of support provided by the mesh, a potentially clinically important parameter.

A novel dual-camera calibration method for 3D optical measurement

NASA Astrophysics Data System (ADS)

Gai, Shaoyan; Da, Feipeng; Dai, Xianqiang

2018-05-01

A novel dual-camera calibration method is presented. In the classic methods, the camera parameters are usually calculated and optimized by the reprojection error. However, for a system designed for 3D optical measurement, this error does not denote the result of 3D reconstruction. In the presented method, a planar calibration plate is used. In the beginning, images of calibration plate are snapped from several orientations in the measurement range. The initial parameters of the two cameras are obtained by the images. Then, the rotation and translation matrix that link the frames of two cameras are calculated by using method of Centroid Distance Increment Matrix. The degree of coupling between the parameters is reduced. Then, 3D coordinates of the calibration points are reconstructed by space intersection method. At last, the reconstruction error is calculated. It is minimized to optimize the calibration parameters. This error directly indicates the efficiency of 3D reconstruction, thus it is more suitable for assessing the quality of dual-camera calibration. In the experiments, it can be seen that the proposed method is convenient and accurate. There is no strict requirement on the calibration plate position in the calibration process. The accuracy is improved significantly by the proposed method.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lin, H; Gao, Y; Liu, T

Purpose: To develop quantitative clinical guidelines between supine Deep Inspiratory Breath Hold (DIBH) and prone free breathing treatments for breast patients, we applied 3D deformable phantoms to perform Monte Carlo simulation to predict corresponding Dose to the Organs at Risk (OARs). Methods: The RPI-adult female phantom (two selected cup sizes: A and D) was used to represent the female patient, and it was simulated using the MCNP6 Monte Carlo code. Doses to OARs were investigated for supine DIBH and prone treatments, considering two breast sizes. The fluence maps of the 6-MV opposed tangential fields were exported. In the Monte Carlomore » simulation, the fluence maps allow each simulated photon particle to be weighed in the final dose calculation. The relative error of all dose calculations was kept below 5% by simulating 3*10{sup 7} photons for each projection. Results: In terms of dosimetric accuracy, the RPI Adult Female phantom with cup size D in DIBH positioning matched with a DIBH treatment plan of the patient. Based on the simulation results, for cup size D phantom, prone positioning reduced the cardiac dose and the dose to other OARs, while cup size A phantom benefits more from DIBH positioning. Comparing simulation results for cup size A and D phantom, dose to OARs was generally higher for the large breast size due to increased scattering arising from a larger portion of the body in the primary beam. The lower dose that was registered for the heart in the large breast phantom in prone positioning was due to the increase of the distance between the heart and the primary beam when the breast was pendulous. Conclusion: Our 3D deformable phantom appears an excellent tool to predict dose to the OARs for the supine DIBH and prone positions, which might help quantitative clinical decisions. Further investigation will be conducted. National Institutes of Health R01EB015478.« less

Is There Any Relationship between Plasma 25-Hydroxyvitamin D3, Adipokine Profiles and Excessive Body Weight in Type 2 Diabetic Patients?

PubMed Central

Dziemidok, Piotr; Kiełczykowska, Małgorzata; Kurzepa, Jacek; Szcześniak, Grzegorz; Musik, Irena

2017-01-01

A growing interest in the role of vitamin D in metabolic diseases led us to study the relationships between 25-hydroxyvitamin D3 (25(OH)D3) and the profiles of selected adipokines in type 2 diabetic (T2DM) patients. The study comprised 92 type 2 diabetics divided into quartiles regarding 25(OH)D3 concentration. Each group was divided into male and female subgroups. All the studied patients had their anthropometric and biochemical parameters determined. Plasma 25-hydroxyvitamin D3 concentration was determined by HPLC, while the selected adipokines (leptin, adiponectin, resistin and visfatin) by ELISA methods. The ratio of leptin to adiponectin (L/A) was calculated for all the patients. In 85.3% of diabetics a full (<20 ng/mL) or moderate (20–30 ng/mL) vitamin D deficit was found. Irrespective of sex, plasma leptin concentration decreased across increasing quartiles of 25(OH)D3 level. In women, 25(OH)D3 was negatively correlated with BMI, leptin level as well as L/A ratio, and positively with adiponectin concentration. In men, 25(OH)D3 was positively correlated with HDL and negatively with systolic blood pressure (SBP), leptin level and L/A ratio. Considering all the patients, there ocurred a significant negative correlation between 25(OH)D3 and SBP, BMI, WHR, TG, leptin and L/A ratio and positive ones between 25(OH)D3 and both adiponectin and HDL. The results of the study support the existence of the relationship among vitamin D, obesity and leptin in type 2 diabetic patients. PMID:29295491

Study of X(3872) from effective field theory with pion-exchange interaction.

PubMed

Wang, P; Wang, X G

2013-07-26

We study DD[over ¯]* (D*D[over ¯]) scattering in the framework of unitarized heavy meson chiral perturbation theory with pion exchange and a contact interaction. 3S1-3D1 mixing effects are taken into account. A loosely bound state X(3872), with the pole position being Mpole}=(3871.70-i0.39)  MeV, is found. The result is not sensitive to the strength of the contact interaction. Our calculation provides a theoretical confirmation of the existence of the 1++ state X(3872). The light quark mass dependence of the pole position indicates it has a predominately DD[over ¯]* (D*D[over ¯]) molecular nature. When the π mass is larger than 142 MeV, the pole disappears, which makes impossible the lattice simulation of this state at large quark mass.

Thermodynamics of superconducting Nb3Al, Nb3Ge, Nb3Sn, and V3Ga

NASA Astrophysics Data System (ADS)

Mitrović, B.; Schachinger, E.; Carbotte, J. P.

1984-06-01

We have calculated the superconducting thermodynamic properties for several high-transition-temperature A15 compounds: Nb-Al, Nb-Ge, Nb-Sn, and V-Ga. In our calculations we have used the tunneling electron-phonon-coupling spectra α2F for all four systems considered, and in the case of Nb-Al and Nb-Ge we have also used α2F=CG, where G is the measured generalized phonon density of states and C is a constant. We find that all Nb-based A15 compounds display similar thermodynamic properties, which do not depend explicitly on the band density of states: 2Δ0κBTc≅4.6, ΔCγTc≅2.5-2.6,-Tc[dHc(T)dT]TcHc(0)≅2.1, γ[TcHc(0)]2≅0.134, and positive D(t)'s with the maximum value around 0.02. For Nb3Sn we find good agreement between the calculated properties and the old specific-heat experimental results (γ≅52 mJ/mol K2). The same applies to V3Ga, where the theoretical results have been compared with the experiments of Junod et al. However, we do not find good agreement between calculated ΔCγTc, - Tc[dHc(T)dT]TcHc(0), γ[TcHc(0)]2, and experimental values for Nb3Al and Nb3Ge, presumably due to broadened transitions. It is argued that the tunneling experiments underestimate the value of the gap which should be associated with the inverted α2F.

An ab initio MO study of heavy atom effects on the zero-field splitting tensors of high-spin nitrenes: how the spin-orbit contributions are affected.

PubMed

Sugisaki, Kenji; Toyota, Kazuo; Sato, Kazunobu; Shiomi, Daisuke; Kitagawa, Masahiro; Takui, Takeji

2014-05-21

The CASSCF and the hybrid CASSCF-MRMP2 methods are applied to the calculations of spin-spin and spin-orbit contributions to the zero-field splitting tensors (D tensors) of the halogen-substituted spin-septet 2,4,6-trinitrenopyridines, focusing on the heavy atom effects on the spin-orbit term of the D tensors (D(SO) tensors). The calculations reproduced experimentally determined |D| values within an error of 15%. Halogen substitutions at the 3,5-positions are less influential in the spin-spin dipolar (D(SS)) term of 2,4,6-trinitrenopyridines, although the D(SO) terms are strongly affected by the introduction of heavier halogens. The absolute sign of the D(SO) value (D = D(ZZ) - (D(XX) + D(YY))/2) of 3,5-dibromo derivative 3 is predicted to be negative, which contradicts the Pederson-Khanna (PK) DFT result previously reported. The large negative contributions to the D(SO) value of 3 arise from the excited spin-septet states ascribed mainly to the excitations of in-plane lone pair of bromine atoms → SOMO of π nature. The importance of the excited states involving electron transitions from the lone pair orbital of the halogen atom is also confirmed in the D(SO) tensors of halogen-substituted para-phenylnitrenes. A new scheme based on the orbital region partitioning is proposed for the analysis of the D(SO) tensors as calculated by means of the PK-DFT approach.

Structural characterization of two novel potential anticholinesterasic agents

NASA Astrophysics Data System (ADS)

Oliveira, Paulo R.; Wiectzycosky, Franciele; Basso, Ernani A.; Gonçalves, Regina A. C.; Pontes, Rodrigo M.

2003-09-01

Two novel compounds with possible anticholinesterase activity have been synthesized containing a carbamate and a dimethylamine group in 1,2-positions of a cyclohexane ring ( cis and trans isomers). Conformer populations were established by a combination of NMR 1H coupling constant analysis and DFT (B3LYP/6-311+G(d,p)) calculations. 13C chemical shifts were calculated in order to confirm signal attributions. The cis isomer adopts a conformation in which the carbamate group lies at the axial position (>99%), whereas the trans isomer adopts a diequatorial arrangement (98%). These preferences have been explained in terms of syn-1,3-diaxial interactions of the individual groups.

Three-dimensional coordinates of individual atoms in materials revealed by electron tomography

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Rui; Chen, Chien-Chun; Wu, Li

Crystallography, the primary method for determining the 3D atomic positions in crystals, has been fundamental to the development of many fields of science. However, the atomic positions obtained from crystallography represent a global average of many unit cells in a crystal. In this paper, we report, for the first time, the determination of the 3D coordinates of thousands of individual atoms and a point defect in a material by electron tomography with a precision of ~19 pm, where the crystallinity of the material is not assumed. From the coordinates of these individual atoms, we measure the atomic displacement field andmore » the full strain tensor with a 3D resolution of ~1 nm 3 and a precision of ~10 -3, which are further verified by density functional theory calculations and molecular dynamics simulations. Finally, the ability to precisely localize the 3D coordinates of individual atoms in materials without assuming crystallinity is expected to find important applications in materials science, nanoscience, physics, chemistry and biology.« less

Three-dimensional coordinates of individual atoms in materials revealed by electron tomography

DOE PAGES

Xu, Rui; Chen, Chien-Chun; Wu, Li; ...

2015-09-21

Crystallography, the primary method for determining the 3D atomic positions in crystals, has been fundamental to the development of many fields of science. However, the atomic positions obtained from crystallography represent a global average of many unit cells in a crystal. In this paper, we report, for the first time, the determination of the 3D coordinates of thousands of individual atoms and a point defect in a material by electron tomography with a precision of ~19 pm, where the crystallinity of the material is not assumed. From the coordinates of these individual atoms, we measure the atomic displacement field andmore » the full strain tensor with a 3D resolution of ~1 nm 3 and a precision of ~10 -3, which are further verified by density functional theory calculations and molecular dynamics simulations. Finally, the ability to precisely localize the 3D coordinates of individual atoms in materials without assuming crystallinity is expected to find important applications in materials science, nanoscience, physics, chemistry and biology.« less

3D surface reconstruction and visualization of the Drosophila wing imaginal disc at cellular resolution

NASA Astrophysics Data System (ADS)

Bai, Linge; Widmann, Thomas; Jülicher, Frank; Dahmann, Christian; Breen, David

2013-01-01

Quantifying and visualizing the shape of developing biological tissues provide information about the morphogenetic processes in multicellular organisms. The size and shape of biological tissues depend on the number, size, shape, and arrangement of the constituting cells. To better understand the mechanisms that guide tissues into their final shape, it is important to investigate the cellular arrangement within tissues. Here we present a data processing pipeline to generate 3D volumetric surface models of epithelial tissues, as well as geometric descriptions of the tissues' apical cell cross-sections. The data processing pipeline includes image acquisition, editing, processing and analysis, 2D cell mesh generation, 3D contourbased surface reconstruction, cell mesh projection, followed by geometric calculations and color-based visualization of morphological parameters. In their first utilization we have applied these procedures to construct a 3D volumetric surface model at cellular resolution of the wing imaginal disc of Drosophila melanogaster. The ultimate goal of the reported effort is to produce tools for the creation of detailed 3D geometric models of the individual cells in epithelial tissues. To date, 3D volumetric surface models of the whole wing imaginal disc have been created, and the apicolateral cell boundaries have been identified, allowing for the calculation and visualization of cell parameters, e.g. apical cross-sectional area of cells. The calculation and visualization of morphological parameters show position-dependent patterns of cell shape in the wing imaginal disc. Our procedures should offer a general data processing pipeline for the construction of 3D volumetric surface models of a wide variety of epithelial tissues.

D autoionization states of He and ionic H

NASA Technical Reports Server (NTRS)

Bhatia, A. K.

1972-01-01

Positions of the lowest 1,3De autoionization states of He and H(-) below the n = 2 level of the He(+) and H were calculated variationally, using Feshbach's Q-operator formalism. The trial wave function is of the Hylleraas-type with appropriate angular momentum factors. The widths and the shifts of the states have also been calculated. The shifts are found to be positive for all the states calculated here. The results with 112 terms for most states are lower than any previously calculated. The calculated lowest autoionization states of the He and H(-) (relative to the ground states of He and H respectively) are 59.902 eV and 10.1185 eV, in good agreement with the observed values of 59.9 eV and 10.13 + or 0.015 eV.

Parametric study of the 5d3, 5d2 6 s and 5d2 6 p configurations in the Lu I isoelectronic sequence (Ta III-Hg X) using orthogonal operators

NASA Astrophysics Data System (ADS)

Azarov, Vladimir I.

2018-01-01

Data available on the 5d3, 5d26s and 5d26p configurations in the Lu I isoelectronic sequence have been critically reviewed by means of calculations with the orthogonal operators. The study included spectra from Ta III through Hg X. The calculations agree very well with the experimental data. The isoelectronic behavior of parameters and deviations of the experimental levels from the calculated positions, ΔE = (Eexp -Ecalc), show regular trends. Three missing 5d26s levels have been accurately predicted theoretically and confirmed experimentally: the level (3P)2P3/2 in Pt VIII and the levels (3P)4P5/2 and (3P)2P1/2 in Os VI have been determined in the study. The research suggested revision of the published initial analyses of the Re V and Hg X spectra. The recently completed revised analysis of Re V has confirmed the issues noticed in the initial analysis and has resulted in the data that fit very well in the current parametric study. The isoelectronic evolution of the higher order interactions was studied for the first time in the Lu I sequence. The study included the parameters Ac, A3-A6 describing two-particle magnetic interaction of the dd-type, the parameter Amso describing two-particle magnetic ds-type effect, the parameter Tdds describing 3-particle electrostatic ds-type interaction, and the effective parameters S1 and S2 of the dp-type.

A novel image encryption algorithm based on the chaotic system and DNA computing

NASA Astrophysics Data System (ADS)

Chai, Xiuli; Gan, Zhihua; Lu, Yang; Chen, Yiran; Han, Daojun

A novel image encryption algorithm using the chaotic system and deoxyribonucleic acid (DNA) computing is presented. Different from the traditional encryption methods, the permutation and diffusion of our method are manipulated on the 3D DNA matrix. Firstly, a 3D DNA matrix is obtained through bit plane splitting, bit plane recombination, DNA encoding of the plain image. Secondly, 3D DNA level permutation based on position sequence group (3DDNALPBPSG) is introduced, and chaotic sequences generated from the chaotic system are employed to permutate the positions of the elements of the 3D DNA matrix. Thirdly, 3D DNA level diffusion (3DDNALD) is given, the confused 3D DNA matrix is split into sub-blocks, and XOR operation by block is manipulated to the sub-DNA matrix and the key DNA matrix from the chaotic system. At last, by decoding the diffused DNA matrix, we get the cipher image. SHA 256 hash of the plain image is employed to calculate the initial values of the chaotic system to avoid chosen plaintext attack. Experimental results and security analyses show that our scheme is secure against several known attacks, and it can effectively protect the security of the images.

The role of the dendritic growth model dimensionality in predicting the Columnar to Equiaxed Transition (CET)

NASA Astrophysics Data System (ADS)

Seredyński, M.; Rebow, M.; Banaszek, J.

2017-06-01

The dendrite tip kinetics model accuracy relies on the reliability of the stability constant used, which is usually experimentally determined for 3D situations and applied to 2D models. The paper reports authors` attempts to cure the situation by deriving 2D dendritic tip scaling parameter for aluminium-based alloy: Al-4wt%Cu. The obtained parameter is then incorporated into the KGT dendritic growth model in order to compare it with the original 3D KGT counterpart and to derive two-dimensional and three-dimensional versions of the modified Hunt's analytical model for the columnar-to-equiaxed transition (CET). The conclusions drawn from the above analysis are further confirmed through numerical calculations of the two cases of Al-4wt%Cu metallic alloy solidification using the front tracking technique. Results, including the porous zone-under-cooled liquid front position, the calculated solutal under-cooling, the average temperature gradient at a front of the dendrite tip envelope and a new predictor of the relative tendency to form an equiaxed zone, are shown, compared and discussed for two numerical cases. The necessity to calculate sufficiently precise values of the tip scaling parameter in 2D and 3D is stressed.

Comparison of the calculated absorbed dose using the Cadplan™ treatment planning software and Tld-100 measurements in an Alderson-Rando phantom for a bronchogenic treatment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gutiérrez Castillo, J. G., E-mail: jggc59@hotmail.com; Álvarez Romero, J. T., E-mail: trinidad.alvarez@inin.gob.mx, E-mail: fisarmandotorres@gmail.com, E-mail: victor.tovar@inin.gob.mx; Calderón, A. Torres, E-mail: trinidad.alvarez@inin.gob.mx, E-mail: fisarmandotorres@gmail.com, E-mail: victor.tovar@inin.gob.mx

2014-11-07

To verify the accuracy of the absorbed doses D calculated by a TPS Cadplan for a bronchogenic treatment (in an Alderson-Rando phantom) are chosen ten points with the following D's and localizations. Point 1, posterior position on the left edge with 136.4 Gy. Points: 2, 3 and 4 in the left lung with 104.9, 104.3 and 105.8 Gy, respectively; points 5 and 6 at the mediastinum with 192.4 and 173.5 Gy; points 7, 8 and 9 in the right lung with 105.8, 104.2 and 104.7 Gy, and 10 at posterior position on right edge with 143.7 Gy. IAEA type capsulesmore » with TLD 100 powder are placed, planned and irradiated. The evaluation of the absorbed dose is carried out a curve of calibration for the LiF response (nC) {sup vs} {sup DW}, to several cavity theories. The traceability for the DW is obtained with a secondary standard calibrated at the NRC (Canada). The dosimetric properties for the materials considered are determined from the Hounsfield numbers reported by the TPS. The stopping power ratios are calculated for nominal spectrum to 6 MV photons. The percent variations among the planned and determined D in all the cases they are < ± 3%.« less

Motion-aware stroke volume quantification in 4D PC-MRI data of the human aorta.

PubMed

Köhler, Benjamin; Preim, Uta; Grothoff, Matthias; Gutberlet, Matthias; Fischbach, Katharina; Preim, Bernhard

2016-02-01

4D PC-MRI enables the noninvasive measurement of time-resolved, three-dimensional blood flow data that allow quantification of the hemodynamics. Stroke volumes are essential to assess the cardiac function and evolution of different cardiovascular diseases. The calculation depends on the wall position and vessel orientation, which both change during the cardiac cycle due to the heart muscle contraction and the pumped blood. However, current systems for the quantitative 4D PC-MRI data analysis neglect the dynamic character and instead employ a static 3D vessel approximation. We quantify differences between stroke volumes in the aorta obtained with and without consideration of its dynamics. We describe a method that uses the approximating 3D segmentation to automatically initialize segmentation algorithms that require regions inside and outside the vessel for each temporal position. This enables the use of graph cuts to obtain 4D segmentations, extract vessel surfaces including centerlines for each temporal position and derive motion information. The stroke volume quantification is compared using measuring planes in static (3D) vessels, planes with fixed angulation inside dynamic vessels (this corresponds to the common 2D PC-MRI) and moving planes inside dynamic vessels. Seven datasets with different pathologies such as aneurysms and coarctations were evaluated in close collaboration with radiologists. Compared to the experts' manual stroke volume estimations, motion-aware quantification performs, on average, 1.57% better than calculations without motion consideration. The mean difference between stroke volumes obtained with the different methods is 7.82%. Automatically obtained 4D segmentations overlap by 85.75% with manually generated ones. Incorporating motion information in the stroke volume quantification yields slight but not statistically significant improvements. The presented method is feasible for the clinical routine, since computation times are low and essential parts run fully automatically. The 4D segmentations can be used for other algorithms as well. The simultaneous visualization and quantification may support the understanding and interpretation of cardiac blood flow.

Three-dimensional radiochromic film dosimetry for volumetric modulated arc therapy using a spiral water phantom.

PubMed

Tanooka, Masao; Doi, Hiroshi; Miura, Hideharu; Inoue, Hiroyuki; Niwa, Yasue; Takada, Yasuhiro; Fujiwara, Masayuki; Sakai, Toshiyuki; Sakamoto, Kiyoshi; Kamikonya, Norihiko; Hirota, Shozo

2013-11-01

We validated 3D radiochromic film dosimetry for volumetric modulated arc therapy (VMAT) using a newly developed spiral water phantom. The phantom consists of a main body and an insert box, each of which has an acrylic wall thickness of 3 mm and is filled with water. The insert box includes a spiral film box used for dose-distribution measurement, and a film holder for positioning a radiochromic film. The film holder has two parallel walls whose facing inner surfaces are equipped with spiral grooves in a mirrored configuration. The film is inserted into the spiral grooves by its side edges and runs along them to be positioned on a spiral plane. Dose calculation was performed by applying clinical VMAT plans to the spiral water phantom using a commercial Monte Carlo-based treatment-planning system, Monaco, whereas dose was measured by delivering the VMAT beams to the phantom. The calculated dose distributions were resampled on the spiral plane, and the dose distributions recorded on the film were scanned. Comparisons between the calculated and measured dose distributions yielded an average gamma-index pass rate of 87.0% (range, 91.2-84.6%) in nine prostate VMAT plans under 3 mm/3% criteria with a dose-calculation grid size of 2 mm. The pass rates were increased beyond 90% (average, 91.1%; range, 90.1-92.0%) when the dose-calculation grid size was decreased to 1 mm. We have confirmed that 3D radiochromic film dosimetry using the spiral water phantom is a simple and cost-effective approach to VMAT dose verification.

Mechanism and kinetics of the atmospheric degradation of 2-formylcinnamaldehyde with O3 and hydroxyl OH radicals - a theoretical study

NASA Astrophysics Data System (ADS)

Thangamani, D.; Shankar, R.; Vijayakumar, S.; Kolandaivel, P.

2016-10-01

In the present investigation, the reaction mechanism and kinetics of 2-formylcinnamaldehyde (2-FC) with O3 and hydroxyl OH radicals were studied. The reaction of 2-FC with O3 radical are initiated by the formation of primary ozonide, whereas the reaction of 2-FC with the hydroxyl OH radical are initiated by two different ways: (1). H-atom abstraction by hydroxyl OH radical from the -CHO and -CH = CHCHO group of 2-FC (2). Hydroxyl OH addition to the -CH = CHCHO group to the ring-opened 2-FC. These reactions lead to the formation of an alkyl radical. The reaction pathways corresponding to the reactions between 2-FC with O3 and hydroxyl OH radicals have been analysed using density functionals of B3LYP and M06-2X level of methods with the 6-31+G(d,p) basis set. Single-point energy calculations for the most favourable reactive species are determined by B3LYP/6-311++G(d,p) and CCSD(T)/6-31+G(d,p) levels of theory. From the obtained results, the hydroxyl OH addition at C8 position of 2-FC are most favourable than the C9 position of 2-FC. The subsequent reactions of the alkyl radicals, formed from the hydroxyl OH addition at C8 position, are analysed in detail. The individual and overall rate constant for the most favourable reactions are calculated by canonical variational transition theory with small-curvature tunnelling corrections over the temperature range of 278-350 K. The calculated theoretical rate constants are in good agreement with the available experimental data. The Arrhenius plot of the rate constants with the temperature are fitted and the atmospheric lifetimes of the 2-FC with hydroxyl OH radical reaction in the troposphere calculate for the first time, which can be applied to the study on the atmospheric implications. The condensed Fukui function has been verified for the most favourable reaction sites. This study can be regarded as an attempt to investigate the O3-initiated and hydroxyl OH-initiated reaction mechanisms of 2-FC in the atmosphere.

Impact of Aircraft Emissions on Reactive Nitrogen over the North Atlantic Flight Corridor Region

NASA Technical Reports Server (NTRS)

Koike, M.; Kondo, Y.; Ikeda, H.; Gregory, G. L.; Anderson, B. E.; Sachse, G. W.; Blake, D.; Liu, S. C.; Singh, H. B.; Thompson, A.

1999-01-01

The impact of aircraft emissions on reactive nitrogen in the upper troposphere (UT) and lowermost stratosphere (LS) was estimated using the NO(y)-O3 correlation obtained during the SASS Ozone and NO(x) Experiment (SONEX) carried out over the US continent and North Atlantic Flight Corridor (NAFC) region in October and November 1997. To evaluate the large scale impact, we made a reference NO(y)-O3 relationship in air masses, upon which aircraft emissions were considered to have little impact. For this purpose, the integrated input of NO(x) from aircraft into an air mass along a 10-d back trajectory (DELTA-NO(y)) was calculated based on the ANCAT/EC2 emission inventory. The excess NO(y) (dNO(y)) was calculated from the observed NO(y) and the reference NO(y)-O3 relationship. As a result, a weak positive correlation was found between the dNO(y) and DELTA-NO(y), and dNO(y) and NO(x)/NO(y) values, while no positive correlation between the dNO(y) and CO values was found, suggesting that dNO(y) values can be used as a measure of the NO(x) input from aircraft emissions. The excess NO(y) values calculated from another NO(y)-O3 reference relationship made using in-situ CN data also agreed with these dNO(y) values, within the uncertainties. At the NAFC region (45 N - 60 N), the median value of dNO(y) in the troposphere increased with altitude above 9 km and reached 70 pptv (20% of NO(y)) at 11 km. The excess NO(x) was estimated to be about half of the dNO(y) values, corresponding to 30% of the observed NO(x) level. Higher dNO(y) values were generally found in air masses where O3 = 75 - 125 ppbv, suggesting a more pronounced effect around the tropopause. The median value of dNO(y) in the stratosphere at the NAFC region at 8.5 - 11.5 km was about 120 pptv. The higher dNO(y) values in the LS were probably due to the accumulated effect of aircraft emissions, given the long residence time of affected air in the LS. Similar dNO(y) values were also obtained in air masses sampled over the US continent.

A fully automated non-external marker 4D-CT sorting algorithm using a serial cine scanning protocol.

PubMed

Carnes, Greg; Gaede, Stewart; Yu, Edward; Van Dyk, Jake; Battista, Jerry; Lee, Ting-Yim

2009-04-07

Current 4D-CT methods require external marker data to retrospectively sort image data and generate CT volumes. In this work we develop an automated 4D-CT sorting algorithm that performs without the aid of data collected from an external respiratory surrogate. The sorting algorithm requires an overlapping cine scan protocol. The overlapping protocol provides a spatial link between couch positions. Beginning with a starting scan position, images from the adjacent scan position (which spatial match the starting scan position) are selected by maximizing the normalized cross correlation (NCC) of the images at the overlapping slice position. The process was continued by 'daisy chaining' all couch positions using the selected images until an entire 3D volume was produced. The algorithm produced 16 phase volumes to complete a 4D-CT dataset. Additional 4D-CT datasets were also produced using external marker amplitude and phase angle sorting methods. The image quality of the volumes produced by the different methods was quantified by calculating the mean difference of the sorted overlapping slices from adjacent couch positions. The NCC sorted images showed a significant decrease in the mean difference (p < 0.01) for the five patients.

Semi-3D dosimetry of high dose rate brachytherapy using a novel Gafchromic EBT3 film-array water phantom

NASA Astrophysics Data System (ADS)

Palmer, A. L.; Nisbet, A.; Bradley, D. A.

2013-06-01

There is a need to modernise clinical brachytherapy dosimetry measurement beyond traditional point dose verification to enable appropriate quality control within 3D treatment environments. This is to keep pace with the 3D clinical and planning approaches which often include significant patient-specific optimisation away from 'standard loading patterns'. A multi-dimension measurement system is required to provide assurance of the complex 3D dose distributions, to verify equipment performance, and to enable quality audits. However, true 3D dose measurements around brachytherapy applicators are often impractical due to their complex shapes and the requirement for close measurement distances. A solution utilising an array of radiochromic film (Gafchromic EBT3) positioned within a water filled phantom is presented. A calibration function for the film has been determined over 0 to 90Gy dose range using three colour channel analysis (FilmQAPro software). Film measurements of the radial dose from a single HDR source agree with TPS and Monte Carlo calculations within 5 % up to 50 mm from the source. Film array measurements of the dose distribution around a cervix applicator agree with TPS calculations generally within 4 mm distance to agreement. The feasibility of film array measurements for semi-3D dosimetry in clinical HDR applications is demonstrated.

La NLPC en décubitus dorsal modifié : notre expérience.

PubMed

El Harrech, Youness; Ghoundale, Omar; Zaini, Rachid; Moufid, Kamal; Touiti, Driss

2011-08-01

RéSUMé: INTRODUCTION ET OBJECTIF :: La NLPC est conventionnellement réalisée en décubitus ventral. Cette position présente de nombreux inconvénients. Notre objectif était d'évaluer de façon prospective le caractère sûr et efficace de la NLPC en position de décubitus dorsal modifié (DDM). MATéRIEL ET MéTHODES :: Entre novembre 2004 et janvier 2010, 159 NLPC ont été réalisées en DDM. Le patient a été mis en décubitus dorsal avec un billot sous le flanc permettant une rotation de 45 degrés du côté opposé. Une position de lithotomie modifiée était associée si un double accès antérograde et rétrograde simultané était nécessaire. Après ponction rénale, la dilatation a été faite selon la technique « one shot » ou en utilisant les dilatateurs d'Alken. Les caractéristiques des patients et des calculs, la durée opératoire, le séjour hospitalier, les complications et le taux d'absence de calculs résiduels (« stone free ») ont été analysés. RéSULTATS :: L'âge moyen des patients était de 47 ± 13,1 ans (22-70). Vingt-et-un patients avaient des ATCD de chirurgie rénale du même côté. Vingt-six patients avaient un rein unique anatomique ou fonctionnel. Un patient avait un rein en fer à cheval et deux patients avaient une malrotation rénale. Le diamètre moyen des calculs était de 3,4 ± 1,9 cm (1,3-5,4) et 20 patients avaient des calculs coralliformes. Dix patients avaient des calculs urétéraux et ont eu une urétéroscopie simultanée. La durée moyenne de l'intervention était de 60 ± 29 min. Deux interventions ont été interrompues en raison d'un saignement important. Trois cas de fièvre postopératoire et 2 cas de fistule urinaire traités par sonde en double J ont été notés. Aucune plaie vasculaire ou viscérale n'a été rapportée ni de plaie pleuropulmonaire. Huit patients ont eu une seconde séance de NLPC durant la même hospitalisation. Après trois mois le taux d'absence de calculs résiduels était de 91,8 %. La NLPC en DDM a permis de traiter de façon sûre et efficace les calculs rénaux. Elle a offert plusieurs avantages : facilité d'installation et non-nécessité de changer la position, pas de compression thoracique, moins de contraintes anesthésiques, réduction du risque de plaie colique et possibilité d'accès simultané antérograde et rétrograde.

T-Opt: A 3D Monte Carlo simulation for light delivery design in photodynamic therapy (Conference Presentation)

NASA Astrophysics Data System (ADS)

Honda, Norihiro; Hazama, Hisanao; Awazu, Kunio

2017-02-01

The interstitial photodynamic therapy (iPDT) with 5-aminolevulinic acid (5-ALA) is a safe and feasible treatment modality of malignant glioblastoma. In order to cover the tumour volume, the exact position of the light diffusers within the lesion is needed to decide precisely. The aim of this study is the development of evaluation method of treatment volume with 3D Monte Carlo simulation for iPDT using 5-ALA. Monte Carlo simulations of fluence rate were performed using the optical properties of the brain tissue infiltrated by tumor cells and normal tissue. 3-D Monte Carlo simulation was used to calculate the position of the light diffusers within the lesion and light transport. The fluence rate near the diffuser was maximum and decreased exponentially with distance. The simulation can calculate the amount of singlet oxygen generated by PDT. In order to increase the accuracy of simulation results, the parameter for simulation includes the quantum yield of singlet oxygen generation, the accumulated concentration of photosensitizer within tissue, fluence rate, molar extinction coefficient at the wavelength of excitation light. The simulation is useful for evaluation of treatment region of iPDT with 5-ALA.

Fast Grasp Contact Computation for a Serial Robot

NASA Technical Reports Server (NTRS)

Hargrave, Brian (Inventor); Shi, Jianying (Inventor); Diftler, Myron A. (Inventor)

2015-01-01

A system includes a controller and a serial robot having links that are interconnected by a joint, wherein the robot can grasp a three-dimensional (3D) object in response to a commanded grasp pose. The controller receives input information, including the commanded grasp pose, a first set of information describing the kinematics of the robot, and a second set of information describing the position of the object to be grasped. The controller also calculates, in a two-dimensional (2D) plane, a set of contact points between the serial robot and a surface of the 3D object needed for the serial robot to achieve the commanded grasp pose. A required joint angle is then calculated in the 2D plane between the pair of links using the set of contact points. A control action is then executed with respect to the motion of the serial robot using the required joint angle.

A new low temperature solid modification in 1-isothiocyanato-4-(trans-4-propylcyclohexyl)benzene (3CHBT) probed by Raman spectroscopy and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Vikram, K.; Singh, Ranjan K.; Gupta, Satyendra Nath

2018-02-01

Raman spectra of 1-isothiocyanato-4-(trans 4-propylcyclohexyl)benzene (3CHBT) were studied in the region, 1450-2300 cm- 1 at twenty two different temperatures in the range, 83-293 K in cooling and heating cycles. All bands in this region were critically evaluated in term of linewidth, peak position and relative intensity. Raman bands at 2085 cm- 1 and 2120 cm- 1 shows clear evidence of a solid modification through anomaly in temperature dependence peak positions and linewidths variation in the temperature range 173-203 K. A detailed analysis of the variation of the linewidth and peak position of the two component bands leads to the conclusion that the molecular/dimer arrangement in crystalline packing changed between 173 K and 203 K. This solid modification was also analyzed at the molecular level. The 2085 cm- 1 and 2120 cm- 1 bands were corresponded as parallel and anti-parallel dimers of 3CHBT, which are identified as dimer I (D1) and dimer II (D2), respectively. The structures of both the dimers have been optimized by quantum chemical calculations employing density functional theoretic (DFT) methods.

Validity of a quantitative clinical measurement tool of trunk posture in idiopathic scoliosis.

PubMed

Fortin, Carole; Feldman, Debbie E; Cheriet, Farida; Labelle, Hubert

2010-09-01

Concurrent validity between postural indices obtained from digital photographs (two-dimensional [2D]), surface topography imaging (three-dimensional [3D]), and radiographs. To assess the validity of a quantitative clinical postural assessment tool of the trunk based on photographs (2D) as compared to a surface topography system (3D) as well as indices calculated from radiographs. To monitor progression of scoliosis or change in posture over time in young persons with idiopathic scoliosis (IS), noninvasive and nonionizing methods are recommended. In a clinical setting, posture can be quite easily assessed by calculating key postural indices from photographs. Quantitative postural indices of 70 subjects aged 10 to 20 years old with IS (Cobb angle, 15 degrees -60 degrees) were measured from photographs and from 3D trunk surface images taken in the standing position. Shoulder, scapula, trunk list, pelvis, scoliosis, and waist angles indices were calculated with specially designed software. Frontal and sagittal Cobb angles and trunk list were also calculated on radiographs. The Pearson correlation coefficients (r) was used to estimate concurrent validity of the 2D clinical postural tool of the trunk with indices extracted from the 3D system and with those obtained from radiographs. The correlation between 2D and 3D indices was good to excellent for shoulder, pelvis, trunk list, and thoracic scoliosis (0.81>r<0.97; P<0.01) but fair to moderate for thoracic kyphosis, lumbar lordosis, and thoracolumbar or lumbar scoliosis (0.30>r<0.56; P<0.05). The correlation between 2D and radiograph spinal indices was fair to good (-0.33 to -0.80 with Cobb angles and 0.76 for trunk list; P<0.05). This tool will facilitate clinical practice by monitoring trunk posture among persons with IS. Further, it may contribute to a reduction in the use of radiographs to monitor scoliosis progression.

Interrelationships Between 3 Keratoconic Cone Parameters.

PubMed

Tu, Kyaw L; Tourkmani, Abdo K; Srinivas, Singaram

2017-09-01

To find out the interrelationships between 3 parameters of the keratoconic cone. A total of 101 keratoconic eyes of 58 patients were included in this retrospective case series study. A complete eye examination was performed. Kmax (K) and pachymetry at the thinnest point (T) were obtained from the Pentacam tomographer. The vertex to thinnest pachymetry distance (D for decentration) was calculated using trigonometry. Pearson correlation coefficients between T and D, between T and K, and between D and K were calculated. There is a statistically significant positive correlation between thinnest point pachymetry and decentration (R = 0.366, P = 0.0002) and also statistically significant negative correlation between thinnest point pachymetry and Kmax (R = -0.719, P < 0.00001) and decentration and Kmax (R = -0.281, P = 0.0044). The interrelationships between the 3 keratoconic cone parameters suggest that the thinner cones are largely central, that is, decenter less, but show greater steepening.

Rigorous analysis of an electric-field-driven liquid crystal lens for 3D displays

NASA Astrophysics Data System (ADS)

Kim, Bong-Sik; Lee, Seung-Chul; Park, Woo-Sang

2014-08-01

We numerically analyzed the optical performance of an electric field driven liquid crystal (ELC) lens adopted for 3-dimensional liquid crystal displays (3D-LCDs) through rigorous ray tracing. For the calculation, we first obtain the director distribution profile of the liquid crystals by using the Erickson-Leslie motional equation; then, we calculate the transmission of light through the ELC lens by using the extended Jones matrix method. The simulation was carried out for a 9view 3D-LCD with a diagonal of 17.1 inches, where the ELC lens was slanted to achieve natural stereoscopic images. The results show that each view exists separately according to the viewing position at an optimum viewing distance of 80 cm. In addition, our simulation results provide a quantitative explanation for the ghost or blurred images between views observed from a 3D-LCD with an ELC lens. The numerical simulations are also shown to be in good agreement with the experimental results. The present simulation method is expected to provide optimum design conditions for obtaining natural 3D images by rigorously analyzing the optical functionalities of an ELC lens.

Iterative reconstruction of volumetric particle distribution

NASA Astrophysics Data System (ADS)

Wieneke, Bernhard

2013-02-01

For tracking the motion of illuminated particles in space and time several volumetric flow measurement techniques are available like 3D-particle tracking velocimetry (3D-PTV) recording images from typically three to four viewing directions. For higher seeding densities and the same experimental setup, tomographic PIV (Tomo-PIV) reconstructs voxel intensities using an iterative tomographic reconstruction algorithm (e.g. multiplicative algebraic reconstruction technique, MART) followed by cross-correlation of sub-volumes computing instantaneous 3D flow fields on a regular grid. A novel hybrid algorithm is proposed here that similar to MART iteratively reconstructs 3D-particle locations by comparing the recorded images with the projections calculated from the particle distribution in the volume. But like 3D-PTV, particles are represented by 3D-positions instead of voxel-based intensity blobs as in MART. Detailed knowledge of the optical transfer function and the particle image shape is mandatory, which may differ for different positions in the volume and for each camera. Using synthetic data it is shown that this method is capable of reconstructing densely seeded flows up to about 0.05 ppp with similar accuracy as Tomo-PIV. Finally the method is validated with experimental data.

Impact of aircraft emissions on reactive nitrogen over the North Atlantic Flight Corridor region

NASA Astrophysics Data System (ADS)

Koike, M.; Kondo, Y.; Ikeda, H.; Gregory, G. L.; Anderson, B. E.; Sachse, G. W.; Blake, D. R.; Liu, S. C.; Singh, H. B.; Thompson, A. M.; Kita, K.; Zhao, Y.; Sugita, T.; Shetter, R. E.; Toriyama, N.

2000-02-01

The impact of aircraft emissions on reactive nitrogen in the upper troposphere (UT) and lowermost stratosphere (LS) was estimated using the NOy-O3 correlation obtained during the Subsonic Assessment (SASS) Ozone and Nitrogen Oxide Experiment (SONEX) carried out over the U.S. continent and North Atlantic Flight Corridor (NAFC) region in October and November 1997. To evaluate the large-scale impact, we made a reference NOy-O3 relationship in air masses, upon which aircraft emissions were considered to have little impact. For this purpose, the integrated input of NOx from aircraft into an air mass along a 10-day back trajectory (ΔNOy) was calculated based on the Abatement of Nuisance Caused by Air Traffic/European Commission (ANCAT/EC2) emission inventory. The excess NOy (dNOy) was calculated from the observed NOy and the reference NOy-O3 relationship. As a result, a weak positive correlation was found between the dNOy and ΔNOy, and dNOy and NOx/NOy values, while no positive correlation between the dNOy and CO values was found, suggesting that dNOy values can be used as a measure of the NOx input from aircraft emissions. The excess NOy values calculated from another NOy-O3 reference relationship made using in situ condensation nuclei data also agreed with these dNOy values, within the uncertainties. At the NAFC region (45°N-60°N) the median value of dNOy in the troposphere increased with altitude above 9 km and reached 70 parts per trillion by volume (pptv) (20% of NOy) at 11 km. The excess NOx was estimated to be about half of the dNOy values, corresponding to 30% of the observed NOx level. Higher dNOy values were generally found in air masses where O3 = 75-125 ppbv, suggesting a more pronounced effect around the tropopause. The median value of dNOy in the stratosphere at the NAFC region at 8.5-11.5 km was about 120 pptv. The higher dNOy values in the LS were probably due to the accumulated effect of aircraft emissions, given the long residence time of affected air in the LS. Similar dNOy values were also obtained in air masses sampled over the U.S. continent.

Simulation of unsteady state performance of a secondary air system by the 1D-3D-Structure coupled method

NASA Astrophysics Data System (ADS)

Wu, Hong; Li, Peng; Li, Yulong

2016-02-01

This paper describes the calculation method for unsteady state conditions in the secondary air systems in gas turbines. The 1D-3D-Structure coupled method was applied. A 1D code was used to model the standard components that have typical geometric characteristics. Their flow and heat transfer were described by empirical correlations based on experimental data or CFD calculations. A 3D code was used to model the non-standard components that cannot be described by typical geometric languages, while a finite element analysis was carried out to compute the structural deformation and heat conduction at certain important positions. These codes were coupled through their interfaces. Thus, the changes in heat transfer and structure and their interactions caused by exterior disturbances can be reflected. The results of the coupling method in an unsteady state showed an apparent deviation from the existing data, while the results in the steady state were highly consistent with the existing data. The difference in the results in the unsteady state was caused primarily by structural deformation that cannot be predicted by the 1D method. Thus, in order to obtain the unsteady state performance of a secondary air system more accurately and efficiently, the 1D-3D-Structure coupled method should be used.

Loving-kindness meditation and the broaden-and-build theory of positive emotions among veterans with posttraumatic stress disorder.

PubMed

Kearney, David J; McManus, Carolyn; Malte, Carol A; Martinez, Michelle E; Felleman, Benjamin; Simpson, Tracy L

2014-12-01

Loving-kindness meditation (LKM) is a practice intended to enhance feelings of kindness and compassion for self and others. To assess whether participation in a 12-week course of LKM for veterans with posttraumatic stress disorder (PTSD) is associated with improved positive emotions, decentering, and personal resources. In an open-pilot trial, veterans were assessed at baseline, after the course, and 3 months later. Effect sizes were calculated from baseline to each follow-up point for each construct of interest. Measures were chosen as an initial investigation of the broaden-and-build theory of positive emotions. A total of 42 veterans with active PTSD (40% female) participated. Emotions, decentering, psychological wellbeing including autonomy, environmental mastery, personal growth, positive relations, purpose in life, self-acceptance, and sense of social support were measured at each time point. Significant increases in unactivated pleasant (d=0.73), but not activated pleasant, emotions were found over time. Activated and unactivated unpleasant emotions decreased over time (d=-0.69 and -0.53, respectively). There were also increases in environmental mastery (d=0.61), personal growth (d=0.54), purpose in life (d=0.71), self-acceptance (d=0.68), and decentering (d=0.96) at 3-month follow-up. Overall, positive emotions increased, and enhancement of personal resources occurred over time. Further investigation of LKM for PTSD is warranted.

Increasing dietary EPA and DHA influence estimated fatty acid desaturase activity in systemic organs which is reflected in the red blood cell in mice.

PubMed

Davidson, Emily A; Pickens, C Austin; Fenton, Jenifer I

2018-03-01

Delta-5 (D5D) and delta-6 (D6D) desaturase are key enzymes in fatty acid (FA) metabolism. Dietary eicosapentaenoic acid (EPA) and docosahexaenoic acid (DHA) may alter tissue FA composition via D5D and D6D. The purpose was to determine the relationship between dietary EPA + DHA, estimated desaturase activities of various tissues and the reflection of desaturase activity in the red blood cell (RBC). Mice were fed diets with increasing percent of energy from EPA + DHA. Phospholipid FA composition of heart, muscle, spleen, lung, adipose tissues and RBC were analysed. D5D and D6D enzyme activity estimates (EAE) were calculated as the ratio of 20:4/20:3 and 20:3/18:2, respectively. D5D EAE decreased in all tissues, except muscle, with increasing dietary EPA + DHA. RBC D5D EAE positively correlated with D5D EAE in all tissues. RBC D6D EAE positively correlated with muscle and inversely correlated with adipose D6D EAE. Our findings suggest differential influence of dietary EPA + DHA upon tissue desaturase activities.

Accuracy of off-line bioluminescence imaging to localize targets in preclinical radiation research.

PubMed

Tuli, Richard; Armour, Michael; Surmak, Andrew; Reyes, Juvenal; Iordachita, Iulian; Patterson, Michael; Wong, John

2013-04-01

In this study, we investigated the accuracy of using off-line bioluminescence imaging (BLI) and tomography (BLT) to guide irradiation of small soft tissue targets on a small animal radiation research platform (SARRP) with on-board cone beam CT (CBCT) capability. A small glass bulb containing BL cells was implanted as a BL source in the abdomen of 11 mouse carcasses. Bioluminescence imaging and tomography were acquired for each carcass. Six carcasses were setup visually without immobilization and 5 were restrained in position with tape. All carcasses were setup in treatment position on the SARRP where the centroid position of the bulb on CBCT was taken as "truth". In the 2D visual setup, the carcass was setup by aligning the point of brightest luminescence with the vertical beam axis. In the CBCT assisted setup, the pose of the carcass on CBCT was aligned with that on the 2D BL image for setup. For both 2D setup methods, the offset of the bulb centroid on CBCT from the vertical beam axis was measured. In the BLT-CBCT fusion method, the 3D torso on BLT and CBCT was registered and the 3D offset of the respective source centroids was calculated. The setup results were independent of the carcass being immobilized or not due to the onset of rigor mortis. The 2D offset of the perceived BL source position from the CBCT bulb position was 2.3 mm ± 1.3 mm. The 3D offset between BLT and CBCT was 1.5 mm ± 0.9 mm. Given the rigidity of the carcasses, the setup results represent the best that can be achieved with off-line 2D BLI and 3D BLT. The setup uncertainty would require the use of undesirably large margin of 4-5 mm. The results compel the implementation of on-board BLT capability on the SARRP to eliminate setup error and to improve BLT accuracy.

Accuracy of Off-Line Bioluminescence Imaging to Localize Targets in Preclinical Radiation Research

PubMed Central

Tuli, Richard; Armour, Michael; Surmak, Andrew; Reyes, Juvenal; Iordachita, Iulian; Patterson, Michael; Wong, John

2013-01-01

In this study, we investigated the accuracy of using off-line bioluminescence imaging (BLI) and tomography (BLT) to guide irradiation of small soft tissue targets on a small animal radiation research platform (SARRP) with on-board cone beam CT (CBCT) capability. A small glass bulb containing BL cells was implanted as a BL source in the abdomen of 11 mouse carcasses. Bioluminescence imaging and tomography were acquired for each carcass. Six carcasses were setup visually without immobilization and 5 were restrained in position with tape. All carcasses were setup in treatment position on the SARRP where the centroid position of the bulb on CBCT was taken as “truth”. In the 2D visual setup, the carcass was setup by aligning the point of brightest luminescence with the vertical beam axis. In the CBCT assisted setup, the pose of the carcass on CBCT was aligned with that on the 2D BL image for setup. For both 2D setup methods, the offset of the bulb centroid on CBCT from the vertical beam axis was measured. In the BLT-CBCT fusion method, the 3D torso on BLT and CBCT was registered and the 3D offset of the respective source centroids was calculated. The setup results were independent of the carcass being immobilized or not due to the onset of rigor mortis. The 2D offset of the perceived BL source position from the CBCT bulb position was 2.3 mm ± 1.3 mm. The 3D offset between BLT and CBCT was 1.5 mm ± 0.9 mm. Given the rigidity of the carcasses, the setup results represent the best that can be achieved with off-line 2D BLI and 3D BLT. The setup uncertainty would require the use of undesirably large margin of 4–5 mm. The results compel the implementation of on-board BLT capability on the SARRP to eliminate setup error and to improve BLT accuracy. PMID:23578189

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Z; Baker, J; Hsia, A

Purpose: The commercially available Leipzig-style Cone for High Dose Rate (HDR) Brachytherapy has a steep depth dose curve and a non-uniform dose distribution. This work shows the performance of a Ring Surface Applicator created using a 3D printer that can generate a better dose distribution. Calculated doses were verified with film measurement. Methods: The water equivalent red-ABS plastic was used to print the Ring Surface Applicator which hosts three catheters: a center piece with a straight catheter and two concentric rings with diameters of 3.5 and 5.5 cm. Gafchromic EBT2 film, Epson Expression 10000 flatbed scanner, and the online softwaremore » at radiochromic.com were used to analyze the measured data. 10cm×10cm piece of film was sandwiched between two 15×10×5cm3 polystyrene phantoms. The applicator was positioned directly on top of the phantom. Measurement was done using dwell time and positions calculated by Eclipse BrachyVision treatment planning system (RTP). Results: Depth dose curve was generated from the plan and measurement. The results show that the measured and calculated depth dose were in agreement (<3%) from surface to 4mm depth. A discrepancy of 6% was observed at 5 mm depth, where the dose is typically prescribed to. For depths deeper than 5 mm, the measured doses were lower than those calculated by Eclipse BrachyVision. This can be attributed to a combination of simple calculation algorithm using TG-43 and the lack of inhomogeneity correction. Dose profiles at 5 mm depth were also generated from TPS calculation and measured with film. The measured and calculated profiles are similar. Consistent with the depth dose curve, the measured dose is lower than the calculated. Conclusion: Our results showed that the Ring Surface Applicator, printed using 3D printer, can generate more uniform dose distribution within the target volume and can be safely used in the clinic.« less

Theoretical optimum of implant positional index design.

PubMed

Semper, W; Kraft, S; Krüger, T; Nelson, K

2009-08-01

Rotational freedom of the implant-abutment connection influences its screw joint stability; for optimization, influential factors need to be evaluated based on a previously developed closed formula. The underlying hypothesis is that the manufacturing tolerances, geometric pattern, and dimensions of the index do not influence positional stability. We used the dimensions of 5 commonly used implant systems with a clearance of 20 microm to calculate the extent of rotational freedom; a 3D simulation (SolidWorks) validated the analytical findings. Polygonal positional indices showed the highest degrees of rotational freedom. The polygonal profile displayed higher positional stability than the polygons, but less positional accuracy than the cam-groove connection. Features of a maximal rotation-safe positional index were determined. The analytical calculation of rotational freedom of implant positional indices is possible. Rotational freedom is dependent on the geometric design of the index and may be decreased by incorporating specific aspects into the positional index design.

Equilibrium Spline Interface (ESI) for magnetic confinement codes

NASA Astrophysics Data System (ADS)

Li, Xujing; Zakharov, Leonid E.

2017-12-01

A compact and comprehensive interface between magneto-hydrodynamic (MHD) equilibrium codes and gyro-kinetic, particle orbit, MHD stability, and transport codes is presented. Its irreducible set of equilibrium data consists of three (in the 2-D case with occasionally one extra in the 3-D case) functions of coordinates and four 1-D radial profiles together with their first and mixed derivatives. The C reconstruction routines, accessible also from FORTRAN, allow the calculation of basis functions and their first derivatives at any position inside the plasma and in its vicinity. After this all vector fields and geometric coefficients, required for the above mentioned types of codes, can be calculated using only algebraic operations with no further interpolation or differentiation.

The polyGeVero® software for fast and easy computation of 3D radiotherapy dosimetry data

NASA Astrophysics Data System (ADS)

Kozicki, Marek; Maras, Piotr

2015-01-01

The polyGeVero® software package was elaborated for calculations of 3D dosimetry data such as the polymer gel dosimetry. It comprises four workspaces designed for: i) calculating calibrations, ii) storing calibrations in a database, iii) calculating dose distribution 3D cubes, iv) comparing two datasets e.g. a measured one with a 3D dosimetry with a calculated one with the aid of a treatment planning system. To accomplish calculations the software was equipped with a number of tools such as the brachytherapy isotopes database, brachytherapy dose versus distance calculation based on the line approximation approach, automatic spatial alignment of two 3D dose cubes for comparison purposes, 3D gamma index, 3D gamma angle, 3D dose difference, Pearson's coefficient, histograms calculations, isodoses superimposition for two datasets, and profiles calculations in any desired direction. This communication is to briefly present the main functions of the software and report on the speed of calculations performed by polyGeVero®.

Technical note: comparison of 3 methods for analyzing areas under the curve for glucose and nonesterified fatty acids concentrations following epinephrine challenge in dairy cows.

PubMed

Cardoso, F C; Sears, W; LeBlanc, S J; Drackley, J K

2011-12-01

The objective of the study was to compare 3 methods for calculating the area under the curve (AUC) for plasma glucose and nonesterified fatty acids (NEFA) after an intravenous epinephrine (EPI) challenge in dairy cows. Cows were assigned to 1 of 6 dietary niacin treatments in a completely randomized 6 × 6 Latin square with an extra period to measure carryover effects. Periods consisted of a 7-d (d 1 to 7) adaptation period followed by a 7-d (d 8 to 14) measurement period. On d 12, cows received an i.v. infusion of EPI (1.4 μg/kg of BW). Blood was sampled at -45, -30, -20, -10, and -5 min before EPI infusion and 2.5, 5, 10, 15, 20, 30, 45, 60, 90, and 120 min after. The AUC was calculated by incremental area, positive incremental area, and total area using the trapezoidal rule. The 3 methods resulted in different statistical inferences. When comparing the 3 methods for NEFA and glucose response, no significant differences among treatments and no interactions between treatment and AUC method were observed. For glucose and NEFA response, the method was statistically significant. Our results suggest that the positive incremental method and the total area method gave similar results and interpretation but differed from the incremental area method. Furthermore, the 3 methods evaluated can lead to different results and statistical inferences for glucose and NEFA AUC after an EPI challenge. Copyright © 2011 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

13C chemical-shift anisotropy of alkyl-substituted aromatic carbon in anthracene derivatives.

PubMed

Hoop, Cody L; Iuliucci, Robbie J

2013-06-01

The (13)C chemical-shift anisotropy in anthracene derivatives (9,10-dimethylanthracene, 9,10-dihydroanthracene, dianthracene, and triptycene) has been measured by the 2D FIREMAT timed pulse sequence and the corresponding set of principal values has been determined by the TIGER processing method. These molecules expand the data base of (13)C CSA measurements of fused aromatic rings some bridged by sp(3) carbon resulting in an unusual bonding configuration, which leads to distinctive aromatic (13)C CSA values. Crystal lattice distortions to the CSA were observed to change the isotropic shift by 2.5 to 3.3 ppm and changes as large as 8.3 ppm in principal components. Modeling of the CSA data by GIPAW DFT (GGA-PBE/ultrafine) shielding calculations resulted in an rms chemical-shift distance of 2.8 ppm after lattice including geometry optimization of the diffraction structures by the GIPAW method at GGA-PBE/ultrafine level. Attention is given to the substituted aromatic carbon in the phenyl groups (here forth referred to as the α-carbon) with respect to CSA modeling with electronic methods. The (13)C CSA of this position is accurately determined due to its spectral isolation of the isotropic shift that limits overlap in the FIREMAT spectrum. In cases where the bridging ring is sp(3) carbon, the current density is reduced from extending beyond the peripheral phenyl groups; this plays a significant role in the magnetic shielding of the α-position. Nuclear independent chemical-shift calculations based on GIAO DFT (B3LYP/6-31G(d)) shielding calculations were used to model the intramolecular π-interactions in dianthracene and triptycene. These NICS results estimate the isotropic shift of the α-position in dianthracene to be insignificantly affected by the presence of the neighboring aromatic rings. However, a notable change in isotropic shielding, Δσ(iso)=-2.1 ppm, is predicted for the α- position of triptycene. Experimentally, the δ22 principal component at the α-position for both dianthracene and triptycene increases by at least 12 ppm compared to 9,10-dihydroanthracene. To rationalize this change, shielding calculations in idealized structures are explored. The spatial position of the bicyclic scaffolding of the bridging ring plays a key role in the large increase in δ22 for the α-carbon. Copyright © 2013 Elsevier Inc. All rights reserved.

SU-G-BRB-11: On the Sensitivity of An EPID-Based 3D Dose Verification System to Detect Delivery Errors in VMAT Treatments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gonzalez, P; Olaciregui-Ruiz, I; Mijnheer, B

2016-06-15

Purpose: To investigate the sensitivity of an EPID-based 3D dose verification system to detect delivery errors in VMAT treatments. Methods: For this study 41 EPID-reconstructed 3D in vivo dose distributions of 15 different VMAT plans (H&N, lung, prostate and rectum) were selected. To simulate the effect of delivery errors, their TPS plans were modified by: 1) scaling of the monitor units by ±3% and ±6% and 2) systematic shifting of leaf bank positions by ±1mm, ±2mm and ±5mm. The 3D in vivo dose distributions where then compared to the unmodified and modified treatment plans. To determine the detectability of themore » various delivery errors, we made use of a receiver operator characteristic (ROC) methodology. True positive and false positive rates were calculated as a function of the γ-parameters γmean, γ1% (near-maximum γ) and the PTV dose parameter ΔD{sub 50} (i.e. D{sub 50}(EPID)-D{sub 50}(TPS)). The ROC curve is constructed by plotting the true positive rate vs. the false positive rate. The area under the ROC curve (AUC) then serves as a measure of the performance of the EPID dosimetry system in detecting a particular error; an ideal system has AUC=1. Results: The AUC ranges for the machine output errors and systematic leaf position errors were [0.64 – 0.93] and [0.48 – 0.92] respectively using γmean, [0.57 – 0.79] and [0.46 – 0.85] using γ1% and [0.61 – 0.77] and [ 0.48 – 0.62] using ΔD{sub 50}. Conclusion: For the verification of VMAT deliveries, the parameter γmean is the best discriminator for the detection of systematic leaf position errors and monitor unit scaling errors. Compared to γmean and γ1%, the parameter ΔD{sub 50} performs worse as a discriminator in all cases.« less

Reliability and Usefulness of Intraoperative 3-Dimensional Imaging by Mobile C-Arm With Flat-Panel Detector.

PubMed

Fujimori, Takahito; Iwasaki, Motoki; Nagamoto, Yukitaka; Kashii, Masafumi; Takao, Masaki; Sugiura, Tsuyoshi; Yoshikawa, Hideki

2017-02-01

Reliability and agreement study. To assess the reliability of intraoperative 3-dimensional imaging with a mobile C-arm (3D C-arm) equipped with a flat-panel detector. Pedicle screws are widely used in spinal surgery. Postoperative computed tomography (CT) is the most reliable method to detect screw misplacement. Recent advances in imaging devices have enabled surgeons to acquire 3D images of the spine during surgery. However, the reliability of these imaging devices is not known. A total of 203 screws were used in 22 consecutive patients who underwent surgery for scoliosis. Screw position was read twice with a 3D C-arm and twice with CT in a blinded manner by 2 independent observers. Screw positions were classified into 4 categories at every 2 mm and then into 2 simpler categories of acceptable or unacceptable. The degree of agreement with respect to screw positions between the double readings was evaluated by κ value. With unanimous agreement between 2 observers regarding postoperative CT readings considered the gold standard, the sensitivity of the 3D C-arm for determining screw misplacement was calculated. A total 804 readings were performed. For the 4-category classification, the mean κ value for the 2 interobserver readings was 0.52 for the 3D C-arm and 0.46 for CT. For the 2-category classification, the mean κ value for the 2 interobserver readings was 0.80 for the 3D C-arm and 0.66 for CT. The sensitivity, specificity, positive predictive value, and negative predictive value of intraoperative imaging with the 3D C-arm were 70%, 95%, 44%, and 98%, respectively. With respect to screws with perforation ≥4 mm, the sensitivity was 83%. No revision surgery was performed. Intraoperative imaging with a 3D C-arm was reliable for detecting screw misplacement and helpful in decreasing the rate of revision surgery for screw misplacement.

Three-dimensional radiochromic film dosimetry for volumetric modulated arc therapy using a spiral water phantom

PubMed Central

Tanooka, Masao; Doi, Hiroshi; Miura, Hideharu; Inoue, Hiroyuki; Niwa, Yasue; Takada, Yasuhiro; Fujiwara, Masayuki; Sakai, Toshiyuki; Sakamoto, Kiyoshi; Kamikonya, Norihiko; Hirota, Shozo

2013-01-01

We validated 3D radiochromic film dosimetry for volumetric modulated arc therapy (VMAT) using a newly developed spiral water phantom. The phantom consists of a main body and an insert box, each of which has an acrylic wall thickness of 3 mm and is filled with water. The insert box includes a spiral film box used for dose-distribution measurement, and a film holder for positioning a radiochromic film. The film holder has two parallel walls whose facing inner surfaces are equipped with spiral grooves in a mirrored configuration. The film is inserted into the spiral grooves by its side edges and runs along them to be positioned on a spiral plane. Dose calculation was performed by applying clinical VMAT plans to the spiral water phantom using a commercial Monte Carlo-based treatment-planning system, Monaco, whereas dose was measured by delivering the VMAT beams to the phantom. The calculated dose distributions were resampled on the spiral plane, and the dose distributions recorded on the film were scanned. Comparisons between the calculated and measured dose distributions yielded an average gamma-index pass rate of 87.0% (range, 91.2–84.6%) in nine prostate VMAT plans under 3 mm/3% criteria with a dose-calculation grid size of 2 mm. The pass rates were increased beyond 90% (average, 91.1%; range, 90.1–92.0%) when the dose-calculation grid size was decreased to 1 mm. We have confirmed that 3D radiochromic film dosimetry using the spiral water phantom is a simple and cost-effective approach to VMAT dose verification. PMID:23685667

Transition state theory thermal rate constants and RRKM-based branching ratios for the N((2)D) + CH(4) reaction based on multi-state and multi-reference ab initio calculations of interest for the Titan's chemistry.

PubMed

Ouk, Chanda-Malis; Zvereva-Loëte, Natalia; Scribano, Yohann; Bussery-Honvault, Béatrice

2012-10-30

Multireference single and double configuration interaction (MRCI) calculations including Davidson (+Q) or Pople (+P) corrections have been conducted in this work for the reactants, products, and extrema of the doublet ground state potential energy surface involved in the N((2)D) + CH(4) reaction. Such highly correlated ab initio calculations are then compared with previous PMP4, CCSD(T), W1, and DFT/B3LYP studies. Large relative differences are observed in particular for the transition state in the entrance channel resolving the disagreement between previous ab initio calculations. We confirm the existence of a small but positive potential barrier (3.86 ± 0.84 kJ mol(-1) (MR-AQCC) and 3.89 kJ mol(-1) (MRCI+P)) in the entrance channel of the title reaction. The correlation is seen to change significantly the energetic position of the two minima and five saddle points of this system together with the dissociation channels but not their relative order. The influence of the electronic correlation into the energetic of the system is clearly demonstrated by the thermal rate constant evaluation and it temperature dependance by means of the transition state theory. Indeed, only MRCI values are able to reproduce the experimental rate constant of the title reaction and its behavior with temperature. Similarly, product branching ratios, evaluated by means of unimolecular RRKM theory, confirm the NH production of Umemoto et al., whereas previous works based on less accurate ab initio calculations failed. We confirm the previous findings that the N((2)D) + CH(4) reaction proceeds via an insertion-dissociation mechanism and that the dominant product channels are CH(2)NH + H and CH(3) + NH. Copyright © 2012 Wiley Periodicals, Inc.

A Novel Three-Dimensional Vector Analysis of Axial Globe Position in Thyroid Eye Disease

PubMed Central

Guo, Jie; Yuan, Yifei; Zhang, Rui; Huang, Wenhu

2017-01-01

Purpose. To define a three-dimensional (3D) vector method to describe the axial globe position in thyroid eye disease (TED). Methods. CT data from 59 patients with TED were collected and 3D images were reconstructed. A reference coordinate system was established, and the coordinates of the corneal apex and the eyeball center were calculated to obtain the globe vector EC→. The measurement reliability was evaluated. The parameters of EC→ were analyzed and compared with the results of two-dimensional (2D) CT measurement, Hertel exophthalmometry, and strabismus tests. Results. The reliability of EC→ measurement was excellent. The difference between EC→ and 2D CT measurement was significant (p = 0.003), and EC→ was more consistent with Hertel exophthalmometry than with 2D CT measurement (p < 0.001). There was no significant difference between EC→ and Hirschberg test, and a strong correlation was found between EC→ and synoptophore test. When one eye had a larger deviation angle than its fellow, its corneal apex shifted in the corresponding direction, but the shift of the eyeball center was not significant. The parameters of EC→ were almost perfectly consistent with the geometrical equation. Conclusions. The establishment of a 3D globe vector is feasible and reliable, and it could provide more information in the axial globe position. PMID:28491471

D IR Line Shapes for Determining the Structure of a Peptide in a Bilayer

NASA Astrophysics Data System (ADS)

Woys, Ann Marie; Lin, Y. S.; Skinner, J. S.; Zanni, M. T.; Reddy, A. S.; de Pablo, J. J.

2010-06-01

Structure of the antimicrobial peptide, ovispirin, on a lipid bilayer was determined using 2D IR spectroscopy and spectra calculated from molecular dynamics simulations. Ovispirin is an 18 residue amphipathic peptide that binds parallel to the membrane in a mostly alpha helical conformation. 15 of the 18 residues were ^1^3C^1^8O isotopically labeled on the backbone to isolate the amide I vibration at each position. 2D IR spectra were collected for each labeled peptide in 3:1 POPC/POPG vesicles, and peak width along the diagonal was measured. The diagonal line width is sensitive to the vibrator's electrostatic environment, which varies through the bilayer. We observe an oscillatory line width spanning 10 to 24 cm-1 and with a period of nearly 3.6 residues. To further investigate the position of ovispirin in a bilayer, molecular dynamics simulations determined the peptide depth to be just below the lipid headgroups. The trajectory of ovispirin at this depth was used to calculate 2D IR spectra, from which the diagonal line width is measured. Both experimental and simulated line widths are similar in periodicity and suggest a kink in the peptide backbone and the tilt in the bilayer. A. Woys, Y. S. Lin, A. S. Reddy, W. Xiong, J. J. de Pablo, J. S. Skinner, and M. T. Zanni, JACS 132, 2832-2838 (2010).

Physics of bandgap formation in Cu-Sb-Se based novel thermoelectrics: the role of Sb valency and Cu d levels.

PubMed

Do, Dat; Ozolins, Vidvuds; Mahanti, S D; Lee, Mal-Soon; Zhang, Yongsheng; Wolverton, C

2012-10-17

In this paper we discuss the results of ab initio electronic structure calculations for Cu(3)SbSe(4) (Se4) and Cu(3)SbSe(3) (Se3), two narrow bandgap semiconductors of thermoelectric interest. We find that Sb is trivalent in both the compounds, in contrast to a simple nominal valence (ionic) picture which suggests that Sb should be 5 + in Se4. The gap formation in Se4 is quite subtle, with hybridization between Sb 5s and the neighboring Se 4s, 4p orbitals, position of Cu d states, and non-local exchange interaction, each playing significant roles. Thermopower calculations show that Se4 is a better p-type system. Our theoretical results for Se4 agree very well with recent experimental results obtained by Skoug et al (2011 Sci. Adv. Mater. 3 602).

Impact of treatment planning with deformable image registration on dose distribution for carbon-ion beam lung treatment using a fixed irradiation port and rotating couch.

PubMed

Kumagai, M; Mori, S; Yamamoto, N

2015-06-01

When using a fixed irradiation port, treatment couch rotation is necessary to increase beam angle selection. We evaluated dose variations associated with positional morphological changes to organs. We retrospectively chose the data sets of ten patients with lung cancer who underwent respiratory-gated CT at three different couch rotation angles (0°, 20° and -20°). The respective CT data sets are referred to as CT0, CT20 and CT-20. Three treatment plans were generated as follows: in Plan 1, all compensating bolus designs and dose distributions were calculated using CT0. To evaluate the rotation effect without considering morphology changes, in Plan 2, the compensating boli designed using CT0 were applied to the CT±20 images. Plan 3 involved compensating boli designed using the CT±20 images. The accumulated dose distributions were calculated using deformable image registration (DIR). A sufficient prescribed dose was calculated for the planning target volume (PTV) in Plan 1 [minimum dose received by a volume ≥95% (D95) > 95.8%]. By contrast, Plan 2 showed degraded dose conformation to the PTV (D95 > 90%) owing to mismatch of the bolus design to the morphological positional changes in the respective CT. The dose assessment results of Plan 3 were very close to those of Plan 1. Dose distribution is significantly affected by whether or not positional organ morphology changes are factored into dose planning. In treatment planning using multiple CT scans with different couch positions, it is mandatory to calculate the accumulated dose using DIR.

Cone beam CT-based set-up strategies with and without rotational correction for stereotactic body radiation therapy in the liver.

PubMed

Bertholet, Jenny; Worm, Esben; Høyer, Morten; Poulsen, Per

2017-06-01

Accurate patient positioning is crucial in stereotactic body radiation therapy (SBRT) due to a high dose regimen. Cone-beam computed tomography (CBCT) is often used for patient positioning based on radio-opaque markers. We compared six CBCT-based set-up strategies with or without rotational correction. Twenty-nine patients with three implanted markers received 3-6 fraction liver SBRT. The markers were delineated on the mid-ventilation phase of a 4D-planning-CT. One pretreatment CBCT was acquired per fraction. Set-up strategy 1 used only translational correction based on manual marker match between the CBCT and planning CT. Set-up strategy 2 used automatic 6 degrees-of-freedom registration of the vertebrae closest to the target. The 3D marker trajectories were also extracted from the projections and the mean position of each marker was calculated and used for set-up strategies 3-6. Translational correction only was used for strategy 3. Translational and rotational corrections were used for strategies 4-6 with the rotation being either vertebrae based (strategy 4), or marker based and constrained to ±3° (strategy 5) or unconstrained (strategy 6). The resulting set-up error was calculated as the 3D root-mean-square set-up error of the three markers. The set-up error of the spinal cord was calculated for all strategies. The bony anatomy set-up (2) had the largest set-up error (5.8 mm). The marker-based set-up with unconstrained rotations (6) had the smallest set-up error (0.8 mm) but the largest spinal cord set-up error (12.1 mm). The marker-based set-up with translational correction only (3) or with bony anatomy rotational correction (4) had equivalent set-up error (1.3 mm) but rotational correction reduced the spinal cord set-up error from 4.1 mm to 3.5 mm. Marker-based set-up was substantially better than bony-anatomy set-up. Rotational correction may improve the set-up, but further investigations are required to determine the optimal correction strategy.

Analysis of High Temporal and Spatial Observations of Hurricane Joaquin During TCI-15

NASA Technical Reports Server (NTRS)

Creasey, Robert; Elsberry, Russell L.; Velden, Chris; Cecil, Daniel J.; Bell, Michael; Hendricks, Eric A.

2016-01-01

Objectives: Provide an example of why analysis of high density soundings across Hurricane Joaquin also require highly accurate center positions; Describe technique for calculating 3-D zero-wind center positions from the highly accurate GPS positions of sequences of High-Density Sounding System (HDSS) soundings as they fall from 10 km to the ocean surface; Illustrate the vertical tilt of the vortex above 4-5 km during two center passes through Hurricane Joaquin on 4 October 2015.

Evaluation of similarity measures for use in the intensity-based rigid 2D-3D registration for patient positioning in radiotherapy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu Jian; Kim, Minho; Peters, Jorg

2009-12-15

Purpose: Rigid 2D-3D registration is an alternative to 3D-3D registration for cases where largely bony anatomy can be used for patient positioning in external beam radiation therapy. In this article, the authors evaluated seven similarity measures for use in the intensity-based rigid 2D-3D registration using a variation in Skerl's similarity measure evaluation protocol. Methods: The seven similarity measures are partitioned intensity uniformity, normalized mutual information (NMI), normalized cross correlation (NCC), entropy of the difference image, pattern intensity (PI), gradient correlation (GC), and gradient difference (GD). In contrast to traditional evaluation methods that rely on visual inspection or registration outcomes, themore » similarity measure evaluation protocol probes the transform parameter space and computes a number of similarity measure properties, which is objective and optimization method independent. The variation in protocol offers an improved property in the quantification of the capture range. The authors used this protocol to investigate the effects of the downsampling ratio, the region of interest, and the method of the digitally reconstructed radiograph (DRR) calculation [i.e., the incremental ray-tracing method implemented on a central processing unit (CPU) or the 3D texture rendering method implemented on a graphics processing unit (GPU)] on the performance of the similarity measures. The studies were carried out using both the kilovoltage (kV) and the megavoltage (MV) images of an anthropomorphic cranial phantom and the MV images of a head-and-neck cancer patient. Results: Both the phantom and the patient studies showed the 2D-3D registration using the GPU-based DRR calculation yielded better robustness, while providing similar accuracy compared to the CPU-based calculation. The phantom study using kV imaging suggested that NCC has the best accuracy and robustness, but its slow function value change near the global maximum requires a stricter termination condition for an optimization method. The phantom study using MV imaging indicated that PI, GD, and GC have the best accuracy, while NCC and NMI have the best robustness. The clinical study using MV imaging showed that NCC and NMI have the best robustness. Conclusions: The authors evaluated the performance of seven similarity measures for use in 2D-3D image registration using the variation in Skerl's similarity measure evaluation protocol. The generalized methodology can be used to select the best similarity measures, determine the optimal or near optimal choice of parameter, and choose the appropriate registration strategy for the end user in his specific registration applications in medical imaging.« less

Railway clearance intrusion detection method with binocular stereo vision

NASA Astrophysics Data System (ADS)

Zhou, Xingfang; Guo, Baoqing; Wei, Wei

2018-03-01

In the stage of railway construction and operation, objects intruding railway clearance greatly threaten the safety of railway operation. Real-time intrusion detection is of great importance. For the shortcomings of depth insensitive and shadow interference of single image method, an intrusion detection method with binocular stereo vision is proposed to reconstruct the 3D scene for locating the objects and judging clearance intrusion. The binocular cameras are calibrated with Zhang Zhengyou's method. In order to improve the 3D reconstruction speed, a suspicious region is firstly determined by background difference method of a single camera's image sequences. The image rectification, stereo matching and 3D reconstruction process are only executed when there is a suspicious region. A transformation matrix from Camera Coordinate System(CCS) to Track Coordinate System(TCS) is computed with gauge constant and used to transfer the 3D point clouds into the TCS, then the 3D point clouds are used to calculate the object position and intrusion in TCS. The experiments in railway scene show that the position precision is better than 10mm. It is an effective way for clearance intrusion detection and can satisfy the requirement of railway application.

Real-time 3D ultrasound guidance of autonomous surgical robot for shrapnel detection and breast biopsy

NASA Astrophysics Data System (ADS)

Rogers, Albert J.; Light, Edward D.; von Allmen, Daniel; Smith, Stephen W.

2009-02-01

Two studies have been conducted using real time 3D ultrasound and an automated robot system for carrying out surgical tasks. The first task is to perform a breast lesion biopsy automatically after detection by ultrasound. Combining 3D ultrasound with traditional mammography allows real time guidance of the biopsy needle. Image processing techniques analyze volumes to calculate the location of a target lesion. This position was converted into the coordinate system of a three axis robot which moved a needle probe to touch the lesion. The second task is to remove shrapnel from a tissue phantom autonomously. In some emergency situations, shrapnel detection in the body is necessary for quick treatment. Furthermore, small or uneven shrapnel geometry may hinder location by typical ultrasound imaging methods. Vibrations and small displacements can be induced in ferromagnetic shrapnel by a variable electromagnet. We used real time 3D color Doppler to locate this motion for 2 mm long needle fragments and determined the 3D position of the fragment in the scanner coordinates. The rms error of the image guided robot for 5 trials was 1.06 mm for this task which was accomplished in 76 seconds.

The evaluation of a 2D diode array in "magic phantom" for use in high dose rate brachytherapy pretreatment quality assurance.

PubMed

Espinoza, A; Petasecca, M; Fuduli, I; Howie, A; Bucci, J; Corde, S; Jackson, M; Lerch, M L F; Rosenfeld, A B

2015-02-01

High dose rate (HDR) brachytherapy is a treatment method that is used increasingly worldwide. The development of a sound quality assurance program for the verification of treatment deliveries can be challenging due to the high source activity utilized and the need for precise measurements of dwell positions and times. This paper describes the application of a novel phantom, based on a 2D 11 × 11 diode array detection system, named "magic phantom" (MPh), to accurately measure plan dwell positions and times, compare them directly to the treatment plan, determine errors in treatment delivery, and calculate absorbed dose. The magic phantom system was CT scanned and a 20 catheter plan was generated to simulate a nonspecific treatment scenario. This plan was delivered to the MPh and, using a custom developed software suite, the dwell positions and times were measured and compared to the plan. The original plan was also modified, with changes not disclosed to the primary authors, and measured again using the device and software to determine the modifications. A new metric, the "position-time gamma index," was developed to quantify the quality of a treatment delivery when compared to the treatment plan. The MPh was evaluated to determine the minimum measurable dwell time and step size. The incorporation of the TG-43U1 formalism directly into the software allows for dose calculations to be made based on the measured plan. The estimated dose distributions calculated by the software were compared to the treatment plan and to calibrated EBT3 film, using the 2D gamma analysis method. For the original plan, the magic phantom system was capable of measuring all dwell points and dwell times and the majority were found to be within 0.93 mm and 0.25 s, respectively, from the plan. By measuring the altered plan and comparing it to the unmodified treatment plan, the use of the position-time gamma index showed that all modifications made could be readily detected. The MPh was able to measure dwell times down to 0.067 ± 0.001 s and planned dwell positions separated by 1 mm. The dose calculation carried out by the MPh software was found to be in agreement with values calculated by the treatment planning system within 0.75%. Using the 2D gamma index, the dose map of the MPh plane and measured EBT3 were found to have a pass rate of over 95% when compared to the original plan. The application of this magic phantom quality assurance system to HDR brachytherapy has demonstrated promising ability to perform the verification of treatment plans, based upon the measured dwell positions and times. The introduction of the quantitative position-time gamma index allows for direct comparison of measured parameters against the plan and could be used prior to patient treatment to ensure accurate delivery. © 2015 American Association of Physicists in Medicine.

Integration of optical imaging with a small animal irradiator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Weersink, Robert A., E-mail: robert.weersink@rmp.uhn.on.ca; Ansell, Steve; Wang, An

Purpose: The authors describe the integration of optical imaging with a targeted small animal irradiator device, focusing on design, instrumentation, 2D to 3D image registration, 2D targeting, and the accuracy of recovering and mapping the optical signal to a 3D surface generated from the cone-beam computed tomography (CBCT) imaging. The integration of optical imaging will improve targeting of the radiation treatment and offer longitudinal tracking of tumor response of small animal models treated using the system. Methods: The existing image-guided small animal irradiator consists of a variable kilovolt (peak) x-ray tube mounted opposite an aSi flat panel detector, both mountedmore » on a c-arm gantry. The tube is used for both CBCT imaging and targeted irradiation. The optical component employs a CCD camera perpendicular to the x-ray treatment/imaging axis with a computer controlled filter for spectral decomposition. Multiple optical images can be acquired at any angle as the gantry rotates. The optical to CBCT registration, which uses a standard pinhole camera model, was modeled and tested using phantoms with markers visible in both optical and CBCT images. Optically guided 2D targeting in the anterior/posterior direction was tested on an anthropomorphic mouse phantom with embedded light sources. The accuracy of the mapping of optical signal to the CBCT surface was tested using the same mouse phantom. A surface mesh of the phantom was generated based on the CBCT image and optical intensities projected onto the surface. The measured surface intensity was compared to calculated surface for a point source at the actual source position. The point-source position was also optimized to provide the closest match between measured and calculated intensities, and the distance between the optimized and actual source positions was then calculated. This process was repeated for multiple wavelengths and sources. Results: The optical to CBCT registration error was 0.8 mm. Two-dimensional targeting of a light source in the mouse phantom based on optical imaging along the anterior/posterior direction was accurate to 0.55 mm. The mean square residual error in the normalized measured projected surface intensities versus the calculated normalized intensities ranged between 0.0016 and 0.006. Optimizing the position reduced this error from 0.00016 to 0.0004 with distances ranging between 0.7 and 1 mm between the actual and calculated position source positions. Conclusions: The integration of optical imaging on an existing small animal irradiation platform has been accomplished. A targeting accuracy of 1 mm can be achieved in rigid, homogeneous phantoms. The combination of optical imaging with a CBCT image-guided small animal irradiator offers the potential to deliver functionally targeted dose distributions, as well as monitor spatial and temporal functional changes that occur with radiation therapy.« less

Role of Three-Dimensional Speckle Tracking Echocardiography in the Quantification of Myocardial Iron Overload in Patients with Beta-Thalassemia Major.

PubMed

Li, Shu-Juan; Hwang, Yu-Yan; Ha, Shau-Yin; Chan, Godfrey C F; Mok, Amanda S P; Wong, Sophia J; Cheung, Yiu-Fai

2016-09-01

The new three-dimensional speckle tracking echocardiography (3DSTE) may enable comprehensive quantification of global left ventricular (LV) myocardial mechanics. Twenty-four patients aged 29.3 ± 5.2 years and 22 controls were studied. 3DSTE was performed to assess LV 3D global strain, twist and torsion, ejection fraction, and systolic dyssynchrony index (SDI). The LV SDI was calculated as % of SD of times-to-peak strain of 16 segments/RR interval. The global performance index (GPI) was calculated as (global 3D strain·torsion)/SDI. Area under the receiver operating characteristic curve (AUC) was calculated to determine the capability of 3DSTE parameters to discriminate between patients with (cardiac magnetic resonance T2* <20 ms) and those without myocardial iron overload. Compared with controls, patients had significantly lower LV global 3D strain (P < 0.001), twist (P = 0.01), torsion (P = 0.04), and ejection fraction (P < 0.001) and greater SDI (P < 0.001). The GPI was lower in patients than controls (P < 0.001). T2* value correlated positively with global 3D strain (r = 0.74, P < 0.001) and GPI (r = 0.63, P = 0.001), and negatively with SDI (r = -0.44, P = 0.03). The AUCs of GPI, global 3D strain, ejection fraction, torsion, and 1/SDI were 0.94, 0.90, 0.87, 0.82, and 0.70, respectively. The GPI cutoff of 2.7°/cm had a sensitivity of 94.9% and a specificity of 88.9% of differentiating patients with from those without myocardial iron overload. The LV composite index of strain, torsion, and dyssynchrony derived from 3DSTE enables sensitive detection of myocardial iron overload in patients with thalassemia. © 2016, Wiley Periodicals, Inc.

Development of Uav Photogrammetry Method by Using Small Number of Vertical Images

NASA Astrophysics Data System (ADS)

Kunii, Y.

2018-05-01

This new and efficient photogrammetric method for unmanned aerial vehicles (UAVs) requires only a few images taken in the vertical direction at different altitudes. The method includes an original relative orientation procedure which can be applied to images captured along the vertical direction. The final orientation determines the absolute orientation for every parameter and is used for calculating the 3D coordinates of every measurement point. The measurement accuracy was checked at the UAV test site of the Japan Society for Photogrammetry and Remote Sensing. Five vertical images were taken at 70 to 90 m altitude. The 3D coordinates of the measurement points were calculated. The plane and height accuracies were ±0.093 m and ±0.166 m, respectively. These values are of higher accuracy than the results of the traditional photogrammetric method. The proposed method can measure 3D positions efficiently and would be a useful tool for construction and disaster sites and for other field surveying purposes.

MultiFocus Polarization Microscope (MF-PolScope) for 3D polarization imaging of up to 25 focal planes simultaneously

PubMed Central

Abrahamsson, Sara; McQuilken, Molly; Mehta, Shalin B.; Verma, Amitabh; Larsch, Johannes; Ilic, Rob; Heintzmann, Rainer; Bargmann, Cornelia I.; Gladfelter, Amy S.; Oldenbourg, Rudolf

2015-01-01

We have developed an imaging system for 3D time-lapse polarization microscopy of living biological samples. Polarization imaging reveals the position, alignment and orientation of submicroscopic features in label-free as well as fluorescently labeled specimens. Optical anisotropies are calculated from a series of images where the sample is illuminated by light of different polarization states. Due to the number of images necessary to collect both multiple polarization states and multiple focal planes, 3D polarization imaging is most often prohibitively slow. Our MF-PolScope system employs multifocus optics to form an instantaneous 3D image of up to 25 simultaneous focal-planes. We describe this optical system and show examples of 3D multi-focus polarization imaging of biological samples, including a protein assembly study in budding yeast cells. PMID:25837112

Development of a micro hole measuring system based on the capacitance principle

NASA Astrophysics Data System (ADS)

Chang, Ting-Yen; Liao, Yunn-Shiuan; Liu, Wei-Cheng

2009-10-01

A new 3D micro hole measuring system has been developed in this paper. The system is mainly composed of a probe, a rotary stage and a program which can convert data points to a 3D profile. The principle of capacitance is adopted and a device to sense the variation of capacitance when the probe touches the workpiece is designed and implemented. With the aid of rotation stage, positions around the contour are measured. The measured coordinates are calculated by an algorithm proposed in this paper. The developed system is capable of measuring the interior profile of a high aspect ratio micro hole and calculating its roundness. A grade A gauge block is used to verify the developed system. It is found that the repeatability error of the system is within ±0.78 µm. The linearity error can approach 1 µm and the maximum measuring depth is 15 mm. Finally, a micro hole of 1.0 mm in diameter and 10 mm in depth is successfully measured and the 3D profile is constructed accordingly. The roundness of each layer spacing 1 mm apart and the inclination of the axis of the micro hole are calculated as well.

Prototype design of singles processing unit for the small animal PET

NASA Astrophysics Data System (ADS)

Deng, P.; Zhao, L.; Lu, J.; Li, B.; Dong, R.; Liu, S.; An, Q.

2018-05-01

Position Emission Tomography (PET) is an advanced clinical diagnostic imaging technique for nuclear medicine. Small animal PET is increasingly used for studying the animal model of disease, new drugs and new therapies. A prototype of Singles Processing Unit (SPU) for a small animal PET system was designed to obtain the time, energy, and position information. The energy and position is actually calculated through high precison charge measurement, which is based on amplification, shaping, A/D conversion and area calculation in digital signal processing domian. Analysis and simulations were also conducted to optimize the key parameters in system design. Initial tests indicate that the charge and time precision is better than 3‰ FWHM and 350 ps FWHM respectively, while the position resolution is better than 3.5‰ FWHM. Commination tests of the SPU prototype with the PET detector indicate that the system time precision is better than 2.5 ns, while the flood map and energy spectra concored well with the expected.

SU-F-J-11: Radiobiologically Optimized Patient Localization During Prostate External Beam Localization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Y; Gardner, S; Liu, C

2016-06-15

Purpose: To present a novel positioning strategy which optimizes radiation delivery with radiobiological response knowledge, and to evaluate its application during prostate external beam radiotherapy. Methods: Ten patients with low or intermediate risk prostate cancer were evaluated retrospectively in this IRB-approved study. For each patient, a VMAT plan was generated on the planning CT (PCT) to deliver 78 Gy in 39 fractions with PTV = prostate + 7 mm margin, except for 5mm in the posterior direction. Five representative pretreatment CBCT images were selected for each patient, and prostate, rectum, and bladder were delineated on all CBCT images. Each CBCTmore » was auto-registered to the corresponding PCT. Starting from this auto-matched position (AM-position), a search for optimal treatment position was performed utilizing a score function based on radiobiological and dosimetric indices (D98-DTV, NTCP-rectum, and NTCP-bladder) for the daily target volume (DTV), rectum, and bladder. DTV was defined as prostate + 4 mm margin to account for intra-fraction motion as well as contouring variability on CBCT. We termed the optimal treatment position the radiobiologically optimized couch shift position (ROCS-position). Results: The indices, averaged over the 10 patients’ treatment plans, were (mean±SD): 77.7±0.2 Gy (D98-PTV), 12.3±2.7% (NTCP-rectum), and 53.2±11.2% (NTCP-bladder). The corresponding values calculated on all 50 CBCT images at the AM-positions were 72.9±11.3 Gy (D98-DTV), 15.8±6.4% (NTCP-rectum), and 53.0±21.1% (NTCP-bladder), respectively. In comparison, calculated on CBCT at the ROCS-positions, the indices were 77.0±2.1 Gy (D98-DTV), 12.1±5.7% (NTCP-rectum), and 60.7±16.4% (NTCP-bladder). Compared to autoregistration, ROCS-optimization recovered dose coverage to target volume and lowered the risk to rectum. Moreover, NTCPrectum for one patient remained high after ROCS-optimization and therefore could potentially benefit from adaptive planning. Conclusion: These encouraging results illustrate the potential utility of applying radiobiologically optimized correction for online image-guided radiotherapy of prostate patients.« less

A semi-automatic traffic sign detection, classification, and positioning system

NASA Astrophysics Data System (ADS)

Creusen, I. M.; Hazelhoff, L.; de With, P. H. N.

2012-01-01

The availability of large-scale databases containing street-level panoramic images offers the possibility to perform semi-automatic surveying of real-world objects such as traffic signs. These inventories can be performed significantly more efficiently than using conventional methods. Governmental agencies are interested in these inventories for maintenance and safety reasons. This paper introduces a complete semi-automatic traffic sign inventory system. The system consists of several components. First, a detection algorithm locates the 2D position of the traffic signs in the panoramic images. Second, a classification algorithm is used to identify the traffic sign. Third, the 3D position of the traffic sign is calculated using the GPS position of the photographs. Finally, the results are listed in a table for quick inspection and are also visualized in a web browser.

From voxel to curvature

NASA Astrophysics Data System (ADS)

Monga, Olivier; Ayache, Nicholas; Sander, Peter T.

1991-09-01

Modern medical image techniques, such as magnetic resonance image (MRI) or x-ray computed tomography provide three dimensional images of internal structures of the body, usually by means of a stack of tomographic images. The first stage in the automatic analysis of such data is 3-D edge detection1,2 which provides points corresponding to the boundaries of the surfaces forming the 3-D structure. The next stage is to characterize the local geometry of these surfaces in order to extract points or lines on which registration and/or tracking procedures can rely.3,4,5,6 This paper presents a pipeline of processes which define a hierarchical description of the second order differential characteristics of the surfaces. The focus is on the theoretical coherence of these levels of representation. Using uncertainty, a link is established between the edge detection and the local surface approximation by addressing the uncertainties inherent to edge detection in 2-D or 3-D images; and how to incorporate these uncertainties into the computation of local geometric models. In particular, calculate the uncertainty of edge location, direction, and magnitude for the 3-D Deriche operator is calculated.1,2 Statistical results are then used as a solid theoretical foundation on which to base subsequent computations, such as the determination of local surface curvature using local geometric models for surface segmentation. From the local fitting, for each edge point the mean and Gaussian curvature, principal curvatures and directions, curvature singularities, lines of curvature singularities, and covariance matrices defining the uncertainties are calculated. Experimental results for real data using two 3-D scanner images of the same organ taken at different positions demonstrate the stability of the mean and Gaussian curvatures. Experimental results for real data showing the determination of local curvature extremes of surfaces extracted from MR images are presented.

Quantitative Structure Retention Relationships of Polychlorinated Dibenzodioxins and Dibenzofurans

DTIC Science & Technology

1991-08-01

be a projection onto the X-Y plane. The algorithm for this calculation can be found in Stouch and Jurs (22), but was further refined by Rohrbaugh and...throughspace distances. WPSA2 (c) Weighted positive charged surface area. MOMH2 (c) Second major moment of inertia with hydrogens attached. CSTR 3 (d) Sum...of the models. The robust regression analysis method calculates a regression model using a least median squares algorithm which is not as susceptible

Ice Accretion Calculations for a Commercial Transport Using the LEWICE3D, ICEGRID3D and CMARC Programs

NASA Technical Reports Server (NTRS)

Bidwell, Colin S.; Pinella, David; Garrison, Peter

1999-01-01

Collection efficiency and ice accretion calculations were made for a commercial transport using the NASA Lewis LEWICE3D ice accretion code, the ICEGRID3D grid code and the CMARC panel code. All of the calculations were made on a Windows 95 based personal computer. The ice accretion calculations were made for the nose, wing, horizontal tail and vertical tail surfaces. Ice shapes typifying those of a 30 minute hold were generated. Collection efficiencies were also generated for the entire aircraft using the newly developed unstructured collection efficiency method. The calculations highlight the flexibility and cost effectiveness of the LEWICE3D, ICEGRID3D, CMARC combination.

WE-AB-303-05: Breathing Motion of Liver Segments From Fiducial Tracking During Robotic Radiosurgery and Comparison with 4D-CT-Derived Fiducial Motion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sutherland, J; Pantarotto, J; Nair, V

Purpose: To quantify respiratory-induced motion of liver segments using the positions of implanted fiducials during robotic radiosurgery. This study also compared fiducial motion derived from four-dimensional computed tomography (4D-CT) maximum intensity projections (MIP) with motion derived from imaging during treatment. Methods: Forty-two consecutive liver patients treated with liver ablative radiotherapy were accrued to an ethics approved retrospective study. The liver segment in which each fiducial resided was identified. Fiducial positions throughout each treatment fraction were determined using orthogonal kilovoltage images. Any data due to patient repositioning or motion was removed. Mean fiducial positions were calculated. Fiducial positions beyond two standardmore » deviations of the mean were discarded and remaining positions were fit to a line segment using least squares minimization (LSM). For eight patients, fiducial motion was derived from 4D-CT MIPs by calculating the CT number weighted mean position of the fiducial on each slice and fitting a line segment to these points using LSM. Treatment derived fiducial trajectories were corrected for patient rotation and compared to MIP derived trajectories. Results: The mean total magnitude of fiducial motion across all liver segments in left-right, anteroposterior, and superoinferior (SI) directions were 3.0 ± 0.2 mm, 9.3 ± 0.4 mm, and 20.5 ± 0.5 mm, respectively. Differences in per-segment mean fiducial motion were found with SI motion ranging from 12.6 ± 0.8 mm to 22.6 ± 0.9 mm for segments 3 and 8, respectively. Large, varied differences between treatment and MIP derived motion at simulation were found with the mean difference for SI motion being 2.6 mm (10.8 mm standard deviation). Conclusion: The magnitude of liver fiducial motion was found to differ by liver segment. MIP derived liver fiducial motion differed from motion observed during treatment, implying that 4D-CTs may not accurately capture the range of liver motion across fractions and during treatment. Author V. Nair was funded by the Cushing estate for a SABR clinical research fellowship.« less

Development of 3D ultrasound needle guidance for high-dose-rate interstitial brachytherapy of gynaecological cancers

NASA Astrophysics Data System (ADS)

Rodgers, J.; Tessier, D.; D'Souza, D.; Leung, E.; Hajdok, G.; Fenster, A.

2016-04-01

High-dose-rate (HDR) interstitial brachytherapy is often included in standard-of-care for gynaecological cancers. Needles are currently inserted through a perineal template without any standard real-time imaging modality to assist needle guidance, causing physicians to rely on pre-operative imaging, clinical examination, and experience. While two-dimensional (2D) ultrasound (US) is sometimes used for real-time guidance, visualization of needle placement and depth is difficult and subject to variability and inaccuracy in 2D images. The close proximity to critical organs, in particular the rectum and bladder, can lead to serious complications. We have developed a three-dimensional (3D) transrectal US system and are investigating its use for intra-operative visualization of needle positions used in HDR gynaecological brachytherapy. As a proof-of-concept, four patients were imaged with post-insertion 3D US and x-ray CT. Using software developed in our laboratory, manual rigid registration of the two modalities was performed based on the perineal template's vaginal cylinder. The needle tip and a second point along the needle path were identified for each needle visible in US. The difference between modalities in the needle trajectory and needle tip position was calculated for each identified needle. For the 60 needles placed, the mean trajectory difference was 3.23 +/- 1.65° across the 53 visible needle paths and the mean difference in needle tip position was 3.89 +/- 1.92 mm across the 48 visible needles tips. Based on the preliminary results, 3D transrectal US shows potential for the development of a 3D US-based needle guidance system for interstitial gynaecological brachytherapy.

Active remote sensing of snow using NMM3D/DMRT and comparison with CLPX II airborne data

USGS Publications Warehouse

Xu, X.; Liang, D.; Tsang, L.; Andreadis, K.M.; Josberger, E.G.; Lettenmaier, D.P.; Cline, D.W.; Yueh, S.H.

2010-01-01

We applied the Numerical Maxwell Model of three-dimensional simulations (NMM3D) in the Dense Media Radiative Theory (DMRT) to calculate backscattering coefficients. The particles' positions are computer-generated and the subsequent Foldy-Lax equations solved numerically. The phase matrix in NMM3D has significant cross-polarization, particularly when the particles are densely packed. The NMM3D model is combined with DMRT in calculating the microwave scattering by dry snow. The NMM3D/DMRT equations are solved by an iterative solution up to the second order in the case of small to moderate optical thickness. The numerical results of NMM3D/DMRT are illustrated and compared with QCA/DMRT. The QCA/DMRT and NMM3D/DMRT results are also applied to compare with data from two specific datasets from the second Cold Land Processes Experiment (CLPX II) in Alaska and Colorado. The data are obtained at the Ku-band (13.95 GHz) observations using airborne imaging polarimetric scatterometer (POLSCAT). It is shown that the model predictions agree with the field measurements for both co-polarization and cross-polarization. For the Alaska region, the average snow depth and snow density are used as the inputs for DMRT. The grain size, selected from within the range of the ground measurements, is used as a best-fit parameter within the range. For the Colorado region, we use the Variable Infiltration Capacity Model (VIC) to obtain the input snow profiles for NMM3D/DMRT. ?? 2010 IEEE.

An application of boundary element method calculations to hearing aid systems: The influence of the human head

NASA Astrophysics Data System (ADS)

Rasmussen, Karsten B.; Juhl, Peter

2004-05-01

Boundary element method (BEM) calculations are used for the purpose of predicting the acoustic influence of the human head in two cases. In the first case the sound source is the mouth and in the second case the sound is plane waves arriving from different directions in the horizontal plane. In both cases the sound field is studied in relation to two positions above the right ear being representative of hearing aid microphone positions. Both cases are relevant for hearing aid development. The calculations are based upon a direct BEM implementation in Matlab. The meshing is based on the original geometrical data files describing the B&K Head and Torso Simulator 4128 combined with a 3D scan of the pinna.

3D Surface Reconstruction of Rills in a Spanish Olive Grove

NASA Astrophysics Data System (ADS)

Brings, Christine; Gronz, Oliver; Seeger, Manuel; Wirtz, Stefan; Taguas, Encarnación; Ries, Johannes B.

2016-04-01

The low-cost, user-friendly photogrammetric Structure from Motion (SfM) technique is used for 3D surface reconstruction and difference calculation of an 18 meter long rill in South Spain (Andalusia, Puente Genil). The images were taken with a Canon HD video camera before and after a rill experiment in an olive grove. Recording with a video camera has compared to a photo camera a huge time advantage and the method also guarantees more than adequately overlapping sharp images. For each model, approximately 20 minutes of video were taken. As SfM needs single images, the sharpest image was automatically selected from 8 frame intervals. The sharpness was estimated using a derivative-based metric. Then, VisualSfM detects feature points in each image, searches matching feature points in all image pairs and recovers the camera and feature positions. Finally, by triangulation of camera positions and feature points the software reconstructs a point cloud of the rill surface. From the point cloud, 3D surface models (meshes) are created and via difference calculations of the pre and post model a visualization of the changes (erosion and accumulation areas) and quantification of erosion volumes are possible. The calculated volumes are presented in spatial units of the models and so real values must be converted via references. The results show that rills in olive groves have a high dynamic due to the lack of vegetation cover under the trees, so that the rill can incise until the bedrock. Another reason for the high activity is the intensive employment of machinery.

Detection, 3-D positioning, and sizing of small pore defects using digital radiography and tracking

NASA Astrophysics Data System (ADS)

Lindgren, Erik

2014-12-01

This article presents an algorithm that handles the detection, positioning, and sizing of submillimeter-sized pores in welds using radiographic inspection and tracking. The possibility to detect, position, and size pores which have a low contrast-to-noise ratio increases the value of the nondestructive evaluation of welds by facilitating fatigue life predictions with lower uncertainty. In this article, a multiple hypothesis tracker with an extended Kalman filter is used to track an unknown number of pore indications in a sequence of radiographs as an object is rotated. Each pore is not required to be detected in all radiographs. In addition, in the tracking step, three-dimensional (3-D) positions of pore defects are calculated. To optimize, set up, and pre-evaluate the algorithm, the article explores a design of experimental approach in combination with synthetic radiographs of titanium laser welds containing pore defects. The pre-evaluation on synthetic radiographs at industrially reasonable contrast-to-noise ratios indicate less than 1% false detection rates at high detection rates and less than 0.1 mm of positioning errors for more than 90% of the pores. A comparison between experimental results of the presented algorithm and a computerized tomography reference measurement shows qualitatively good agreement in the 3-D positions of approximately 0.1-mm diameter pores in 5-mm-thick Ti-6242.

Half-life of porcine antibodies absorbed from a colostrum supplement containing porcine immunoglobulins.

PubMed

Polo, J; Campbell, J M; Crenshaw, J; Rodríguez, C; Pujol, N; Navarro, N; Pujols, J

2012-12-01

Absorption of immunoglobulins (Ig) at birth from colostrum is essential for piglet survival. The objective was to evaluate the half-life of antibodies absorbed in the bloodstream of newborn piglets orally fed a colostrum supplement (CS) containing energy (fat and carbohydrates) and IgG from porcine plasma. Viable piglets (n = 23; 900 to 1,800 g BW) from 6 sows were colostrum deprived and blood sampled and within the next 2 h of life randomly allocated to either control group (n = 9) providing 30 mL of Ig-free milk replacer or a group (n = 14) receiving 30 mL of CS by oral gavage. Piglets were transported to a Biosafety Level 3 facility (Centre de Recerca en Sanitat Animal, Spain) and fed Ig-free milk replacer every 3 to 4 h for 15 d. Survival, weight, plasma IgG content by radial immunodiffusion (RID), and antibodies against porcine circovirus type 2 (PCV2), porcine parvovirus (PPV), porcine reproductive and respiratory syndrome (PRRS), Mycoplasma hyopneumoniae (Mhy), and swine influenza virus (SIV) were determined by specific ELISA before treatment administration, at 24 h, and weekly for 56 d. Clinical symptoms were not observed for either group. Mortality index was lower (17 vs. 38%; P < 0.02) and BW higher (17.7 vs. 15.3 kg; P = 0.035) for pigs supplemented with CS than piglets in the control group. At 24 h postadministration, the CS group had a plasma IgG mean of 7.6 ± 0.06 vs. 0.14 ± 0.03 mg/mL for the control group. The IgG levels in the CS group decayed until day 21 when de novo synthesis of IgG was detected in 25% of piglets. Half-life of antibody concentration (HLAC) by RID was 6.2 d. In the CS group, efficiency of PCV2 and PPV antibody transfer was high. For PCV2, all animals remained positive by day 56 and the calculated HLAC was 17.7 d. For PPV, 72.7% of piglets were ELISA positive by day 35 and HLAC was 12.0 d. For PRRS, all piglets remained positive by day 14 and the calculated HLAC was 11.9 d. For Mhy and SIV the calculated HLAC were 8.4 and 3.0 d. In summary, half-life of antibodies derived from blood plasma in the bloodstream of newborn piglets varied from 3.0 to 17.7 d. The study also confirm that antibodies derived from porcine plasma were well absorbed and can be an useful tool for providing protection against several or specific pathogens and can be a good alternative to formulate CS for newborn piglets.

2D and 3D impellers of centrifugal compressors - advantages, shortcomings and fields of application

NASA Astrophysics Data System (ADS)

Galerkin, Y.; Reksrin, A.; Drozdov, A.

2017-08-01

The simplified equations are presented for calculation of inlet dimensions and velocity values for impellers with three-dimensional blades located in axial and radial part of an impeller (3D impeller) and with two-dimensional blades in radial part (2D). Considerations concerning loss coefficients of 3D and 2D impellers at different design flow rate coefficients are given. The tendency of reduction of potential advantages of 3D impellers at medium and small design flow rate coefficients is shown. The data on high-efficiency compressors and stages with 2D impellers coefficients designed by the authors are presented. The reached efficiency level of 88 - 90% makes further increase of efficiency by the application of 3D impellers doubtful. CFD-analysis of stage candidates with medium flow rate coefficient with 3D and 2D impellers revealed specific problems. In some cases the constructive advantage of a 2D impeller is smaller hub ratio. It makes possible the reaching of higher efficiency. From other side, there is a positive tendency of gas turbine drive RPM increase. 3D impellers have no alternative for stages with high flow rate coefficients matching high-speed drive.

Identification of limiting case between DBA and SBDBA (CL break area sensitivity): A new model for the boron injection system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gonzalez Gonzalez, R.; Petruzzi, A.; D'Auria, F.

2012-07-01

Atucha-2 is a Siemens-designed PHWR reactor under construction in the Republic of Argentina. Its geometrical complexity and (e.g., oblique Control Rods, Positive Void coefficient) required a developed and validated complex three dimensional (3D) neutron kinetics (NK) coupled thermal hydraulic (TH) model. Reactor shut-down is obtained by oblique CRs and, during accidental conditions, by an emergency shut-down system (JDJ) injecting a highly concentrated boron solution (boron clouds) in the moderator tank, the boron clouds reconstruction is obtained using a CFD (CFX) code calculation. A complete LBLOCA calculation implies the application of the RELAP5-3D{sup C} system code. Within the framework of themore » third Agreement 'NA-SA - Univ. of Pisa' a new RELAP5-3D control system for the boron injection system was developed and implemented in the validated coupled RELAP5-3D/NESTLE model of the Atucha 2 NPP. The aim of this activity is to find out the limiting case (maximum break area size) for the Peak Cladding Temperature for LOCAs under fixed boundary conditions. (authors)« less

Ophthalmologic diagnostic tool using MR images for biomechanically-based muscle volume deformation

NASA Astrophysics Data System (ADS)

Buchberger, Michael; Kaltofen, Thomas

2003-05-01

We would like to give a work-in-progress report on our ophthalmologic diagnostic software system which performs biomechanically-based muscle volume deformations using MR images. For reconstructing a three-dimensional representation of an extraocular eye muscle, a sufficient amount of high resolution MR images is used, each representing a slice of the muscle. In addition, threshold values are given, which restrict the amount of data used from the MR images. The Marching Cube algorithm is applied to the polygons, resulting in a 3D representation of the muscle, which can efficiently be rendered. A transformation to a dynamic, deformable model is applied by calculating the center of gravity of each muscle slice, approximating the muscle path and subsequently adding Hermite splines through the centers of gravity of all slices. Then, a radius function is defined for each slice, completing the transformation of the static 3D polygon model. Finally, this paper describes future extensions to our system. One of these extensions is the support for additional calculations and measurements within the reconstructed 3D muscle representation. Globe translation, localization of muscle pulleys by analyzing the 3D reconstruction in two different gaze positions and other diagnostic measurements will be available.

Precise structural analysis of α-helical polypeptide by quantum-chemical calculation related to reciprocal side-chain combination of two L-phenylalanine residues

NASA Astrophysics Data System (ADS)

Niimura, Subaru; Kurosu, Hiromichi; Shoji, Akira

2010-04-01

To clarify the positive role of side-chain conformation in the stability of protein secondary structure (main-chain conformation), we successfully calculated the optimization structure of a series of well-defined α-helical octadecapeptides composed of two L-phenylalanine (Phe) and 16 L-alanine (Ala) residues, based on the molecular orbital calculation with density functional theory (DFT/B3LYP/6-31G(d)). From the total energy calculation and the precise secondary structural analysis, we found that the conformational stability of the α-helix is closely related to the reciprocal side-chain combinations (such as positional relation and side-chain conformation) of two Phe residues in this system. Furthermore, we demonstrated that the 1H, 13C, 15N and 17O isotropic chemical shifts of each Phe residue depend on the respective side-chain conformations of the Phe residue.

Zinc Absorption from Fortified Milk Powder in Adolescent Girls.

PubMed

Méndez, Rosa O; Hambidge, Michael; Baker, Mark; Salgado, Sergio A; Ruiz, Joaquín; García, Hugo S; Calderón de la Barca, Ana M

2015-11-01

Zinc (Zn) is essential for development, growth, and reproduction. The Mexican government subsidizes micronutrient-fortified milk for risk groups, with positive effect on the targeted groups' plasma Zn level, inferring a good absorption is achieved although it has not being measured. The aim of this study was to determine the impact of micronutrient-fortified milk intake during 27 days on Zn absorption in adolescent girls from northwest Mexico. Therefore, Zn absorption was evaluated in 14 healthy adolescent girls (14.1 years old) with adequate plasma Zn levels, before and after 27 days of fortified Zn milk intake. Fractional Zn absorption (FZA) was calculated from urinary ratios of stable isotopic Zn tracers administered orally and intravenously on days 0 and 27, and total absorbed Zn (TZA) was calculated. At the beginning, Zn intake was 6.8 ± 0.85 mg/d (mean ± SE), and 50 % of the adolescent girls did not achieve their requirement (7.3 mg/d). Additionally, FZA was negatively correlated with Zn intake (r =-0.61, p = 0.02), while TZA (1.06 mg/d) was insufficient to cover the physiologic requirements of adolescent girls (3.02 mg/d). At the end of the intervention, all the girls reached the Zn intake recommendation and TZA, 3.09 mg/d, which was enough to meet the physiological requirement for 57 % of the adolescent girls. Therefore, the low Zn intake and the Zn status of adolescent girls were positively impacted by Zn-fortified milk intake and its good absorption rate.

Theoretical analysis of the transition-state spectrum of the cyclooctatetraene unimolecular reaction: Three degree-of-freedom model calculations

NASA Astrophysics Data System (ADS)

Yoshida, Takahiko; Tokizaki, Chihiro; Takayanagi, Toshiyuki

2015-08-01

A three degree-of-freedom potential energy surface of the cyclooctatetraene (COT) unimolecular reaction that can describe both ring-inversion (D2d ↔ D2d) and double bond-alternation (D4h ↔ D4h) processes was constructed using complete active space self-consistent field calculations. The potential energy surface was used to simulate the experimentally measured transition-state spectrum by calculating the photodetachment spectrum of the COT anion with time-dependent wave packet formalism. The calculated spectrum reproduces the experimental result well. We also analyzed wavefunction properties at spectral peak positions to understand the COT unimolecular reaction dynamics.

Antiproliferative activity of amino substituted benzo[b]thieno[2,3-b]pyrido[1,2-a]benzimidazoles explored by 2D and 3D cell culture system.

PubMed

Perin, Nataša; Bobanović, Kristina; Zlatar, Ivo; Jelić, Dubravko; Kelava, Vanja; Koštrun, Sanja; Marković, Vesna Gabelica; Brajša, Karmen; Hranjec, Marijana

2017-01-05

Benzimidazo[1,2-a]quinolines and benzo[b]thieno[2,3-b]pyrido[1,2-a]benzimidazoles with amino chains on the different positions have been evaluated by 2D and 3D assays on the human breast cancer cells. Pentacyclic derivatives were synthesized by microwave assisted amination to study the influence of the thiophene substructure on antitumor activity in comparison to tetracyclic analogues. The results obtained from 2D assay reveals that the antitumor activity is strongly dependent on the nature and position of amino chains. Tetracyclic derivatives displayed selective activity on SK-BR-3 with the 2-amino substituted derivatives as the most active ones while pentacyclic derivatives 6-16 and 21-25 showed more pronounced activity on T-47D. The evaluation of antitumor activity in the 3D assay pointed out that some of the tetracyclic and pentacyclic amino substituted derivatives showed selective activity on the MDA-MB-231 cell line. Influence of physico-chemical properties of the compounds on antiproliferative activity have been investigated by multivariate statistical methods. As a measure of lipophilicity, experimental Chrom LogD values have been determined and number of structural parameters have been calculated for investigated compounds. Main factors contributing to the antiproliferative effect for both 2D and 3D cell cultures are found to be basicity, lipophilicity, molecular weight and number of H-bond donors. Copyright © 2016 Elsevier Masson SAS. All rights reserved.

Jointly reconstructing ground motion and resistivity for ERT-based slope stability monitoring

NASA Astrophysics Data System (ADS)

Boyle, Alistair; Wilkinson, Paul B.; Chambers, Jonathan E.; Meldrum, Philip I.; Uhlemann, Sebastian; Adler, Andy

2018-02-01

Electrical resistivity tomography (ERT) is increasingly being used to investigate unstable slopes and monitor the hydrogeological processes within. But movement of electrodes or incorrect placement of electrodes with respect to an assumed model can introduce significant resistivity artefacts into the reconstruction. In this work, we demonstrate a joint resistivity and electrode movement reconstruction algorithm within an iterative Gauss-Newton framework. We apply this to ERT monitoring data from an active slow-moving landslide in the UK. Results show fewer resistivity artefacts and suggest that electrode movement and resistivity can be reconstructed at the same time under certain conditions. A new 2.5-D formulation for the electrode position Jacobian is developed and is shown to give accurate numerical solutions when compared to the adjoint method on 3-D models. On large finite element meshes, the calculation time of the newly developed approach was also proven to be orders of magnitude faster than the 3-D adjoint method and addressed modelling errors in the 2-D perturbation and adjoint electrode position Jacobian.

First-principles calculations of the magnetic properties of (Cd,Mn)Te nanocrystals

NASA Astrophysics Data System (ADS)

Echeverría-Arrondo, C.; Pérez-Conde, J.; Ayuela, A.

2009-04-01

We investigate the electronic and magnetic properties of Mn-doped CdTe nanocrystals (NCs) with ˜2nm in diameter which can be experimentally synthesized with Mn atoms inside. Using the density-functional theory, we consider two doping cases: NCs containing one or two Mn impurities. Although the Mnd peaks carry five up electrons in the dot, the local magnetic moment on the Mn site is 4.65μB . It is smaller than 5μB because of the sp-d hybridization between the localized 3d electrons of the Mn atoms and the s - and p -type valence states of the host compound. The sp-d hybridization induces small magnetic moments on the Mn-nearest-neighbor Te sites, antiparallel to the Mn moment affecting the p -type valence states of the undoped dot, as usual for a kinetic-mediated exchange magnetic coupling. Furthermore, we calculate the parameters standing for the sp-d exchange interactions. Conduction N0α and valence N0β are close to the experimental bulk values when the Mn impurities occupy bulklike NCs’ central positions, and they tend to zero close to the surface. This behavior is further explained by an analysis of valence-band-edge states showing that symmetry breaking splits the states and in consequence reduces the exchange. For two Mn atoms in several positions, the valence edge states show a further departure from an interpretation based in a perturbative treatment. We also calculate the d-d exchange interactions |Jdd| between Mn spins. The largest |Jdd| value is also for Mn atoms on bulklike central sites; in comparison with the experimental d-d exchange constant in bulk Cd0.95Mn0.05Te , it is four times smaller.

Three dimensional model of severe acute respiratory syndrome coronavirus helicase ATPase catalytic domain and molecular design of severe acute respiratory syndrome coronavirus helicase inhibitors

NASA Astrophysics Data System (ADS)

Hoffmann, Marcin; Eitner, Krystian; von Grotthuss, Marcin; Rychlewski, Leszek; Banachowicz, Ewa; Grabarkiewicz, Tomasz; Szkoda, Tomasz; Kolinski, Andrzej

2006-05-01

The modeling of the severe acute respiratory syndrome coronavirus helicase ATPase catalytic domain was performed using the protein structure prediction Meta Server and the 3D Jury method for model selection, which resulted in the identification of 1JPR, 1UAA and 1W36 PDB structures as suitable templates for creating a full atom 3D model. This model was further utilized to design small molecules that are expected to block an ATPase catalytic pocket thus inhibit the enzymatic activity. Binding sites for various functional groups were identified in a series of molecular dynamics calculation. Their positions in the catalytic pocket were used as constraints in the Cambridge structural database search for molecules having the pharmacophores that interacted most strongly with the enzyme in a desired position. The subsequent MD simulations followed by calculations of binding energies of the designed molecules were compared to ATP identifying the most successful candidates, for likely inhibitors—molecules possessing two phosphonic acid moieties at distal ends of the molecule.

Generic precise augmented reality guiding system and its calibration method based on 3D virtual model.

PubMed

Liu, Miao; Yang, Shourui; Wang, Zhangying; Huang, Shujun; Liu, Yue; Niu, Zhenqi; Zhang, Xiaoxuan; Zhu, Jigui; Zhang, Zonghua

2016-05-30

Augmented reality system can be applied to provide precise guidance for various kinds of manual works. The adaptability and guiding accuracy of such systems are decided by the computational model and the corresponding calibration method. In this paper, a novel type of augmented reality guiding system and the corresponding designing scheme are proposed. Guided by external positioning equipment, the proposed system can achieve high relative indication accuracy in a large working space. Meanwhile, the proposed system is realized with a digital projector and the general back projection model is derived with geometry relationship between digitized 3D model and the projector in free space. The corresponding calibration method is also designed for the proposed system to obtain the parameters of projector. To validate the proposed back projection model, the coordinate data collected by a 3D positioning equipment is used to calculate and optimize the extrinsic parameters. The final projecting indication accuracy of the system is verified with subpixel pattern projecting technique.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, S; Mazur, T; Li, H

Purpose: The aim of this paper was to demonstrate the feasibility and creditability of computing and verifying 3D fluencies to assure IMRT and VMAT treatment deliveries, by correlating the passing rates of the 3D fluence-based QA (P(ά)) to the passing rates of 2D dose measurementbased QA (P(Dm)). Methods: 3D volumetric primary fluencies are calculated by forward-projecting the beam apertures and modulated by beam MU values at all gantry angles. We first introduce simulated machine parameter errors (MU, MLC positions, jaw, gantry and collimator) to the plan. Using passing rates of voxel intensity differences (P(Ir)) and 3D gamma analysis (P(γ)), calculatedmore » 3D fluencies, calculated 3D delivered dose, and measured 2D planar dose in phantom from the original plan are then compared with those from corresponding plans with errors, respectively. The correlations of these three groups of resultant passing rates, i.e. 3D fluence-based QA (P(ά,Ir) and P(ά,γ)), calculated 3D dose (P(Dc,Ir) and P(Dc,γ)), and 2D dose measurement-based QA (P(Dm,Ir) and P(Dm,γ)), will be investigated. Results: 20 treatment plans with 5 different types of errors were tested. Spearman’s correlations were found between P(ά,Ir) and P(Dc,Ir), and also between P(ά,γ) and P(Dc,γ), with averaged p-value 0.037, 0.065, and averaged correlation coefficient ρ-value 0.942, 0.871 respectively. Using Matrixx QA for IMRT plans, Spearman’s correlations were also obtained between P(ά,Ir) and P(Dm,Ir) and also between P(ά,γ) and P(Dm,γ), with p-value being 0.048, 0.071 and ρ-value being 0.897, 0.779 respectively. Conclusion: The demonstrated correlations improve the creditability of using 3D fluence-based QA for assuring treatment deliveries for IMRT/VMAT plans. Together with advantages of high detection sensitivity and better visualization of machine parameter errors, this study further demonstrates the accuracy and feasibility of 3D fluence based-QA in pre-treatment QA and daily QA. Research reported in this study is supported by the Agency for Healthcare Research and Quality (AHRQ) under award 1R01HS0222888. The senior author received research grants from ViewRay Inc. and Varian Medical System.« less

BRIEF COMMUNICATION: The negative ion flux across a double sheath at the formation of a virtual cathode

NASA Astrophysics Data System (ADS)

McAdams, R.; Bacal, M.

2010-08-01

For the case of negative ions from a cathode entering a plasma, the maximum negative ion flux and the positive ion flux before the formation of a virtual cathode have been calculated for particular plasma conditions. The calculation is based on a simple modification of an analysis of electron emission into a plasma containing negative ions. The results are in good agreement with a 1d3v PIC code model.

Accuracy of Td-DFT in the Ultraviolet and Circular Dichroism Spectra of Deoxyguanosine and Uridine.

PubMed

Miyahara, Tomoo; Nakatsuji, Hiroshi

2018-01-11

Accuracy of the time-dependent density functional theory (Td-DFT) was examined for the ultraviolet (UV) and circular dichroism (CD) spectra of deoxyguanosine (dG) and uridine, using 11 different DFT functionals and two different basis sets. The Td-DFT results of the UV and CD spectra were strongly dependent on the functionals used. The basis-set dependence was observed only for the CD spectral calculations. For the UV spectra, the B3LYP and PBE0 functionals gave relatively good results. For the CD spectra, the B3LYP and PBE0 with 6-311G(d,p) basis gave relatively permissible result only for dG. The results of other functionals were difficult to be used for the studies of the UV and CD spectra, though the symmetry adapted cluster-configuration interaction (SAC-CI) method reproduced well the experimental spectra of these molecules. To obtain valuable information from the theoretical calculations of the UV and CD spectra, the theoretical tool must be able to reproduce correctly both of the intensities and peak positions of the UV and CD spectra. Then, we can analyze the reasons of the changes of the intensity and/or the peak position to clarify the chemistry involved. It is difficult to recommend Td-DFT as such tools of science, at least from the examinations using dG and uridine.

SU-E-T-482: In Vivo Dosimetry of An Anthropomorphic Phantom by Using the RADPOS System for Proton Beam Therapy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kohno, R; Motegi, K; Hotta, K

Purpose: Delivered doses in an anthropomorphic phantom were evaluated by using the RADPOS system for proton beam therapy. Methods: The RADPOS in vivo dosimetry system combines an electromagnetic positioning sensor with MOSFET dosimetry, allowing simultaneous online measurements of dose and spatial position. Through the RADPOS system, dose evaluation points can be determined. In vivo proton dosimetry was evaluated by using the RADPOS system and anthropomorphic head and neck phantom. MOSFET doses measured at 3D positions obtained with the RADPOS were compared to the treatment plan values that were calculated by a simplified Monte Carlo (SMC) method. Although the MOSFET responsemore » depends strongly on the linear energy transfer (LET) of proton beam, the MOSFET responses to proton beams were corrected with the SMC. Here, the SMC calculated only dose deposition determined by the experimental depth–dose distribution and lateral displacement of protons due to both multiple scattering effect in materials and incident angle. As a Result, the SMC could quickly calculate accurate doses in even heterogeneities. Results: In vivo dosimetry by using the RADPOS, as well as the MOSFET doses agreed in comparison with calculations by the SMC in the range of −3.0% to 8.3%. Most measurement errors occurred because of the uncertainties of dose calculations due to the position error of 1 mm. Conclusion: We evaluated the delivered doses in the anthropomorphic phantom by using the RADPOS system for proton beam therapy. The MOSFET doses agreed in comparison with calculations by the SMC within the measurement error. Therefore, we could successfully control the uncertainties of the measurement positions by using the RADPOS system within 1 mm in in vivo proton dosimetry. We aim for the clinical application of in vivo proton dosimetry with this RADPOS system.« less

Development of an iterative reconstruction method to overcome 2D detector low resolution limitations in MLC leaf position error detection for 3D dose verification in IMRT.

PubMed

Visser, R; Godart, J; Wauben, D J L; Langendijk, J A; Van't Veld, A A; Korevaar, E W

2016-05-21

The objective of this study was to introduce a new iterative method to reconstruct multi leaf collimator (MLC) positions based on low resolution ionization detector array measurements and to evaluate its error detection performance. The iterative reconstruction method consists of a fluence model, a detector model and an optimizer. Expected detector response was calculated using a radiotherapy treatment plan in combination with the fluence model and detector model. MLC leaf positions were reconstructed by minimizing differences between expected and measured detector response. The iterative reconstruction method was evaluated for an Elekta SLi with 10.0 mm MLC leafs in combination with the COMPASS system and the MatriXX Evolution (IBA Dosimetry) detector with a spacing of 7.62 mm. The detector was positioned in such a way that each leaf pair of the MLC was aligned with one row of ionization chambers. Known leaf displacements were introduced in various field geometries ranging from  -10.0 mm to 10.0 mm. Error detection performance was tested for MLC leaf position dependency relative to the detector position, gantry angle dependency, monitor unit dependency, and for ten clinical intensity modulated radiotherapy (IMRT) treatment beams. For one clinical head and neck IMRT treatment beam, influence of the iterative reconstruction method on existing 3D dose reconstruction artifacts was evaluated. The described iterative reconstruction method was capable of individual MLC leaf position reconstruction with millimeter accuracy, independent of the relative detector position within the range of clinically applied MU's for IMRT. Dose reconstruction artifacts in a clinical IMRT treatment beam were considerably reduced as compared to the current dose verification procedure. The iterative reconstruction method allows high accuracy 3D dose verification by including actual MLC leaf positions reconstructed from low resolution 2D measurements.

Reproducibility Analysis of Diffusion Tensor Indices and Fiber Architecture of Human Calf Muscles in vivo at 1.5 Tesla in Neutral and Plantarflexed Ankle Positions at Rest

PubMed Central

Sinha, Shantanu; Sinha, Usha

2011-01-01

Purpose To investigate the reproducibility of diffusion tensor imaging (DTI) derived indices and fiber architecture of calf muscles at 1.5 Tesla, to establish an imaging based method to confirm ankle position, and to compare fiber architecture at different ankle positions. Materials and Methods Six subjects were imaged at 1.5T with the foot in neutral and plantarflexed positions. DTI indices were calculated in four muscle compartments (medial and lateral gastrocnemius (MG, LG), superficial and deep anterior tibialis (AT-S, AT-D). Two subjects were scanned on three days to calculate the coefficient of variability (CV) and the repeatability coefficient (RC). Results DTI indices were close to the values obtained in earlier 3T and 1.5 T studies. FA decreased significantly in the MG and increased significantly in the AT-S and AT-D compartments while fiber orientation with respect to the magnet Z-axis increased significantly in the MG and decreased significantly in the AT-S compartment with plantarflexion. The CV and RC for the DTI indices and fiber orientations were comparable to 3T studies. Fiber lengths and orientation angles in the MG matched corresponding measures from ultrasound studies. Conclusion DTI at 1.5 Tesla provides reproducible measures of diffusion indices and fiber architecture of calf muscle at different muscle lengths. PMID:21608064

Using the auxiliary camera for system calibration of 3D measurement by digital speckle

NASA Astrophysics Data System (ADS)

Xue, Junpeng; Su, Xianyu; Zhang, Qican

2014-06-01

The study of 3D shape measurement by digital speckle temporal sequence correlation have drawn a lot of attention by its own advantages, however, the measurement mainly for depth z-coordinate, horizontal physical coordinate (x, y) are usually marked as image pixel coordinate. In this paper, a new approach for the system calibration is proposed. With an auxiliary camera, we made up the temporary binocular vision system, which are used for the calibration of horizontal coordinates (mm) while the temporal sequence reference-speckle-sets are calibrated. First, the binocular vision system has been calibrated using the traditional method. Then, the digital speckles are projected on the reference plane, which is moved by equal distance in the direction of depth, temporal sequence speckle images are acquired with camera as reference sets. When the reference plane is in the first position and final position, crossed fringe pattern are projected to the plane respectively. The control points of pixel coordinates are extracted by Fourier analysis from the images, and the physical coordinates are calculated by the binocular vision. The physical coordinates corresponding to each pixel of the images are calculated by interpolation algorithm. Finally, the x and y corresponding to arbitrary depth value z are obtained by the geometric formula. Experiments prove that our method can fast and flexibly measure the 3D shape of an object as point cloud.

Diagnostic Capability of Peripapillary Three-dimensional Retinal Nerve Fiber Layer Volume for Glaucoma Using Optical Coherence Tomography Volume Scans.

PubMed

Khoueir, Ziad; Jassim, Firas; Poon, Linda Yi-Chieh; Tsikata, Edem; Ben-David, Geulah S; Liu, Yingna; Shieh, Eric; Lee, Ramon; Guo, Rong; Papadogeorgou, Georgia; Braaf, Boy; Simavli, Huseyin; Que, Christian; Vakoc, Benjamin J; Bouma, Brett E; de Boer, Johannes F; Chen, Teresa C

2017-10-01

To determine the diagnostic capability of peripapillary 3-dimensional (3D) retinal nerve fiber layer (RNFL) volume measurements from spectral-domain optical coherence tomography (OCT) volume scans for open-angle glaucoma (OAG). Assessment of diagnostic accuracy. Setting: Academic clinical setting. Total of 180 patients (113 OAG and 67 normal subjects). One eye per subject was included. Peripapillary 3D RNFL volumes were calculated for global, quadrant, and sector regions, using 4 different-size annuli. Peripapillary 2D RNFL thickness circle scans were also obtained. Area under the receiver operating characteristic curve (AUROC) values, sensitivity, specificity, positive and negative predictive values, positive and negative likelihood ratios. Among all 2D and 3D RNFL parameters, best diagnostic capability was associated with inferior quadrant 3D RNFL volume of the smallest annulus (AUROC value 0.977). Otherwise, global 3D RNFL volume AUROC values were comparable to global 2D RNFL thickness AUROC values for all 4 annulus sizes (P values: .0593 to .6866). When comparing the 4 annulus sizes for global RNFL volume, the smallest annulus had the best AUROC values (P values: .0317 to .0380). The smallest-size annulus may have the best diagnostic potential, partly owing to having no areas excluded for being larger than the 6 × 6 mm 2 scanned region. Peripapillary 3D RNFL volume showed excellent diagnostic performance for detecting glaucoma. Peripapillary 3D RNFL volume parameters have the same or better diagnostic capability compared to peripapillary 2D RNFL thickness measurements, although differences were not statistically significant. Copyright © 2017 Elsevier Inc. All rights reserved.

Dirac cones in artificial structures of 3d transitional-metals doped Mg-Al spinels

NASA Astrophysics Data System (ADS)

Lu, Yuan; Feng, Min; Shao, Bin; Zuo, Xu

2014-05-01

Motivated by recent theoretical predications for Dirac cone in two-dimensional (2D) triangular lattice [H. Ishizuka, Phys. Rev. Lett. 109, 237207 (2012)], first-principles studies are performed to predict Dirac cones in artificial structures of 3d transitional-metals (TM = Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) doped Mg-Al spinels. In investigated artificial structures, TM dopants substitute specific positions of the B sub-lattice in Mg-Al spinel, and form a quasi-2D triangular lattice in the a-b plane. Calculated results illustrate the existence of the spin-polarized Dirac cones formed in d-wave bands at (around) the K-point in the momentum space. The study provides a promising route for engineering Dirac physics in condensed matters.

Probing the communication of deoxythymidine triphosphate in HIV-1 reverse transcriptase by communication maps and interaction energy studies.

PubMed

Gnanasekaran, Ramachandran

2017-11-08

We calculate communication maps for HIV-1 Reverse Transcriptase (RT) to elucidate energy transfer pathways between deoxythymidine triphosphate (dTTP) and other parts of the protein. This approach locates energy transport channels from the dTTP to remote regions of the protein via residues and water molecules. We examine the water dynamics near the catalytic site of HIV-1 RT by molecular dynamics (MD) simulations. We find that, within the catalytic site, the relaxation of water molecules is similar to that of the hydration water molecules present in other proteins and the relaxation time scale is fast enough to transport energy and helps in communication between dTTP and other residues in the system. To quantify energy transfer, we also calculate the interaction energies of dTTP, 2Mg 2+ , doxy-guanosine nucleotide (DG22) with their surrounding residues by using the B3LYP-D3 method. The results, from classical vibrational energy diffusivity and QM interaction energy, are complementary to identify the important residues involved in the process of polymerization. The positive and negative interactions by dTTP with different types of residues in the catalytic region make the residues transfer energy through vibrational communication.

The effect of intrinsic attenuation correction methods on the stationarity of the 3-D modulation transfer function of SPECT.

PubMed

Glick, S J; Hawkins, W G; King, M A; Penney, B C; Soares, E J; Byrne, C L

1992-01-01

The application of stationary restoration techniques to SPECT images assumes that the modulation transfer function (MTF) of the imaging system is shift invariant. It was hypothesized that using intrinsic attenuation correction (i.e., methods which explicitly invert the exponential radon transform) would yield a three-dimensional (3-D) MTF which varies less with position within the transverse slices than the combined conjugate view two-dimensional (2-D) MTF varies with depth. Thus the assumption of shift invariance would become less of an approximation for 3-D post- than for 2-D pre-reconstruction restoration filtering. SPECT acquisitions were obtained from point sources located at various positions in three differently shaped, water-filled phantoms. The data were reconstructed with intrinsic attenuation correction, and 3-D MTFs were calculated. Four different intrinsic attenuation correction methods were compared: (1) exponentially weighted backprojection, (2) a modified exponentially weighted backprojection as described by Tanaka et al. [Phys. Med. Biol. 29, 1489-1500 (1984)], (3) a Fourier domain technique as described by Bellini et al. [IEEE Trans. ASSP 27, 213-218 (1979)], and (4) the circular harmonic transform (CHT) method as described by Hawkins et al. [IEEE Trans. Med. Imag. 7, 135-148 (1988)]. The dependence of the 3-D MTF obtained with these methods, on point source location within an attenuator, and on shape of the attenuator, was studied. These 3-D MTFs were compared to: (1) those MTFs obtained with no attenuation correction, and (2) the depth dependence of the arithmetic mean combined conjugate view 2-D MTFs.(ABSTRACT TRUNCATED AT 250 WORDS)

Positive energy conditions in 4D conformal field theory

DOE PAGES

Farnsworth, Kara; Luty, Markus A.; Prilepina, Valentina

2016-10-03

Here, we argue that all consistent 4D quantum field theories obey a spacetime-averaged weak energy inequality < T 00 > ≥ –C/L 4, where L is the size of the smearing region, and C is a positive constant that depends on the theory. If this condition is violated, the theory has states that are indistinguishable from states of negative total energy by any local measurement, and we expect instabilities or other inconsistencies. We apply this condition to 4D conformal field theories, and find that it places constraints on the OPE coefficients of the theory. The constraints we find are weakermore » than the “conformal collider” constraints of Hofman and Maldacena. In 3D CFTs, the only constraint we find is equivalent to the positivity of 2-point function of the energy-momentum tensor, which follows from unitarity. Our calculations are performed using momentum-space Wightman functions, which are remarkably simple functions of momenta, and may be of interest in their own right.« less

QSAR analyses of conformationally restricted 1,5-diaryl pyrazoles as selective COX-2 inhibitors: application of connection table representation of ligands.

PubMed

Prasanna, S; Manivannan, E; Chaturvedi, S C

2005-04-15

As a part of our continuing efforts in discerning the structural and physicochemical requirements for selective COX-2 over COX-1 inhibition among the fused pyrazole ring systems, herein we report the QSAR analyses of the title compounds. The conformational flexibility of the title compounds was examined using a simple connection table representation. The conformational investigation was aided by calculating a connection table parameter called fraction of rotable bonds, b_rotR encompassing the number of rotable bonds and b_count, the number of bonds including implicit hydrogens of each ligand. The hydrophobic and steric correlation of the title compounds towards selective COX-2 inhibition was reported previously in one of our recent publications. In this communication, we attempt to calculate Wang-Ford charges of the non-hydrogen common atoms of AM1 optimized geometries of the title compounds. Owing to the partial conformational flexibility of title compounds, conformationally restricted and unrestricted descriptors were calculated from MOE. Correlation analysis of these 2D, 3D and Wang-Ford charges was accomplished by linear regression analysis. 2D molecular descriptor b_single, 3D molecular descriptors glob, std_dim3 showed significant contribution towards COX-2 inhibitory activity. Balaban J, a connectivity topological index showed a negative and positive contribution towards COX-1 and selective COX-2 over COX-1 inhibition, respectively. Wang-Ford charges calculated on C(7) showed a significant contribution towards COX-1 inhibitory activity whereas charges calculated on C(8) were crucial in governing the selectivity of COX-2 over COX-1 inhibition among these congeners.

SU-G-BRA-05: Application of a Feature-Based Tracking Algorithm to KV X-Ray Fluoroscopic Images Toward Marker-Less Real-Time Tumor Tracking

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nakamura, M; Matsuo, Y; Mukumoto, N

Purpose: To detect target position on kV X-ray fluoroscopic images using a feature-based tracking algorithm, Accelerated-KAZE (AKAZE), for markerless real-time tumor tracking (RTTT). Methods: Twelve lung cancer patients treated with RTTT on the Vero4DRT (Mitsubishi Heavy Industries, Japan, and Brainlab AG, Feldkirchen, Germany) were enrolled in this study. Respiratory tumor movement was greater than 10 mm. Three to five fiducial markers were implanted around the lung tumor transbronchially for each patient. Before beam delivery, external infrared (IR) markers and the fiducial markers were monitored for 20 to 40 s with the IR camera every 16.7 ms and with an orthogonalmore » kV x-ray imaging subsystem every 80 or 160 ms, respectively. Target positions derived from the fiducial markers were determined on the orthogonal kV x-ray images, which were used as the ground truth in this study. Meanwhile, tracking positions were identified by AKAZE. Among a lot of feature points, AKAZE found high-quality feature points through sequential cross-check and distance-check between two consecutive images. Then, these 2D positional data were converted to the 3D positional data by a transformation matrix with a predefined calibration parameter. Root mean square error (RMSE) was calculated to evaluate the difference between 3D tracking and target positions. A total of 393 frames was analyzed. The experiment was conducted on a personal computer with 16 GB RAM, Intel Core i7-2600, 3.4 GHz processor. Results: Reproducibility of the target position during the same respiratory phase was 0.6 +/− 0.6 mm (range, 0.1–3.3 mm). Mean +/− SD of the RMSEs was 0.3 +/− 0.2 mm (range, 0.0–1.0 mm). Median computation time per frame was 179 msec (range, 154–247 msec). Conclusion: AKAZE successfully and quickly detected the target position on kV X-ray fluoroscopic images. Initial results indicate that the differences between 3D tracking and target position would be clinically acceptable.« less

Implicit multiplane 3D camera calibration matrices for stereo image processing

NASA Astrophysics Data System (ADS)

McKee, James W.; Burgett, Sherrie J.

1997-12-01

By implicit camera calibration, we mean the process of calibrating cameras without explicitly computing their physical parameters. We introduce a new implicit model based on a generalized mapping between an image plane and multiple, parallel calibration planes (usually between four to seven planes). This paper presents a method of computing a relationship between a point on a three-dimensional (3D) object and its corresponding two-dimensional (2D) coordinate in a camera image. This relationship is expanded to form a mapping of points in 3D space to points in image (camera) space and visa versa that requires only matrix multiplication operations. This paper presents the rationale behind the selection of the forms of four matrices and the algorithms to calculate the parameters for the matrices. Two of the matrices are used to map 3D points in object space to 2D points on the CCD camera image plane. The other two matrices are used to map 2D points on the image plane to points on user defined planes in 3D object space. The mappings include compensation for lens distortion and measurement errors. The number of parameters used can be increased, in a straight forward fashion, to calculate and use as many parameters as needed to obtain a user desired accuracy. Previous methods of camera calibration use a fixed number of parameters which can limit the obtainable accuracy and most require the solution of nonlinear equations. The procedure presented can be used to calibrate a single camera to make 2D measurements or calibrate stereo cameras to make 3D measurements. Positional accuracy of better than 3 parts in 10,000 have been achieved. The algorithms in this paper were developed and are implemented in MATLABR (registered trademark of The Math Works, Inc.). We have developed a system to analyze the path of optical fiber during high speed payout (unwinding) of optical fiber off a bobbin. This requires recording and analyzing high speed (5 microsecond exposure time), synchronous, stereo images of the optical fiber during payout. A 3D equation for the fiber at an instant in time is calculated from the corresponding pair of stereo images as follows. In each image, about 20 points along the 2D projection of the fiber are located. Each of these 'fiber points' in one image is mapped to its projection line in 3D space. Each projection line is mapped into another line in the second image. The intersection of each mapped projection line and a curve fitted to the fiber points of the second image (fiber projection in second image) is calculated. Each intersection point is mapped back to the 3D space. A 3D fiber coordinate is formed from the intersection, in 3D space, of a mapped intersection point with its corresponding projection line. The 3D equation for the fiber is computed from this ordered list of 3D coordinates. This process requires a method of accurately mapping 2D (image space) to 3D (object space) and visa versa.3173

Experimental validation of a deforming grid 4D dose calculation for PBS proton therapy.

PubMed

Krieger, Miriam; Klimpki, Grischa; Fattori, Giovanni; Hrbacek, Jan; Oxley, David; Safai, Sairos; Weber, Damien C; Lomax, Antony J; Zhang, Ye

2018-03-01

The aim of this study was to verify the temporal accuracy of the estimated dose distribution by a 4D dose calculation (4DDC) in comparison to measurements. A single-field plan (0.6 Gy), optimised for a liver patient case (CTV volume: 403cc), was delivered to a homogeneous PMMA phantom and measured by a high resolution scintillating-CCD system at two water equivalent depths. Various motion scenarios (no motion and motions with amplitude of 10 mm and two periods: 3.7 s and 4.4 s) were simulated using a 4D Quasar phantom and logged by an optical tracking system in real-time. Three motion mitigation approaches (single delivery, 6[Formula: see text] layered and volumetric rescanning) were applied, resulting in 10 individual measurements. 4D dose distributions were retrospectively calculated in water by taking into account the delivery log files (retrospective) containing information on the actually delivered spot positions, fluences, and time stamps. Moreover, in order to evaluate the sensitivity of the 4DDC inputs, the corresponding prospective 4DDCs were performed as a comparison, using the estimated time stamps of the spot delivery and repeated periodical motion patterns. 2D gamma analyses and dose-difference-histograms were used to quantify the agreement between measurements and calculations for all pixels with [Formula: see text]5% of the maximum calculated dose. The results show that a mean gamma score of 99.2% with standard deviation 1.0% can be achieved for 3%/3 mm criteria and all scenarios can reach a score of more than 95%. The average area with more than 5% dose difference was 6.2%. Deviations due to input uncertainties were obvious for single scan deliveries but could be smeared out once rescanning was applied. Thus, the deforming grid 4DDC has been demonstrated to be able to predict the complex patterns of 4D dose distributions for PBS proton therapy with high dosimetric and geometric accuracy, and it can be used as a valid clinical tool for 4D treatment planning, motion mitigation selection, and eventually 4D optimisation applications if the correct temporal information is available.

Experimental validation of a deforming grid 4D dose calculation for PBS proton therapy

NASA Astrophysics Data System (ADS)

Krieger, Miriam; Klimpki, Grischa; Fattori, Giovanni; Hrbacek, Jan; Oxley, David; Safai, Sairos; Weber, Damien C.; Lomax, Antony J.; Zhang, Ye

2018-03-01

The aim of this study was to verify the temporal accuracy of the estimated dose distribution by a 4D dose calculation (4DDC) in comparison to measurements. A single-field plan (0.6 Gy), optimised for a liver patient case (CTV volume: 403cc), was delivered to a homogeneous PMMA phantom and measured by a high resolution scintillating-CCD system at two water equivalent depths. Various motion scenarios (no motion and motions with amplitude of 10 mm and two periods: 3.7 s and 4.4 s) were simulated using a 4D Quasar phantom and logged by an optical tracking system in real-time. Three motion mitigation approaches (single delivery, 6× layered and volumetric rescanning) were applied, resulting in 10 individual measurements. 4D dose distributions were retrospectively calculated in water by taking into account the delivery log files (retrospective) containing information on the actually delivered spot positions, fluences, and time stamps. Moreover, in order to evaluate the sensitivity of the 4DDC inputs, the corresponding prospective 4DDCs were performed as a comparison, using the estimated time stamps of the spot delivery and repeated periodical motion patterns. 2D gamma analyses and dose-difference-histograms were used to quantify the agreement between measurements and calculations for all pixels with > 5% of the maximum calculated dose. The results show that a mean gamma score of 99.2% with standard deviation 1.0% can be achieved for 3%/3 mm criteria and all scenarios can reach a score of more than 95%. The average area with more than 5% dose difference was 6.2%. Deviations due to input uncertainties were obvious for single scan deliveries but could be smeared out once rescanning was applied. Thus, the deforming grid 4DDC has been demonstrated to be able to predict the complex patterns of 4D dose distributions for PBS proton therapy with high dosimetric and geometric accuracy, and it can be used as a valid clinical tool for 4D treatment planning, motion mitigation selection, and eventually 4D optimisation applications if the correct temporal information is available.

Evaluation of hyperketonemia risk period and screening protocols for early-lactation dairy cows.

PubMed

Mahrt, A; Burfeind, O; Heuwieser, W

2015-05-01

The objectives of this study were to describe the onset of hyperketonemia, the number of positive hyperketonemia test results, and the duration of the longest hyperketonemic period during the first 42 d in milk (DIM) in dairy cows. Furthermore, we set out to evaluate test characteristics of single and repeated measurements of β-hydroxybutyric acid (BHBA) during this period to diagnose hyperketonemia. Using an electronic handheld meter, 252 cows from 3 farms were tested twice weekly for hyperketonemia (blood BHBA ≥1.2 mmol/L) during the first 42 DIM, resulting in 12 test results per cow (i.e., in lactation wk 0.5 to 6). Prevalence and incidence of hyperketonemia were calculated for the 12 examination days and the 42-d period, respectively. Test characteristics for the diagnosis of hyperketonemia were calculated for 4 different testing scenarios (testing all cows 1, 2, 3, or 6 times during the first 42 DIM) and 2 different gold-standard definitions (BHBA ≥1.2 mmol/L at least once during the observation period or BHBA ≥1.2 mmol/L at least twice during the observation period). Mean prevalence of hyperketonemia was 11.8%, ranging from 9.6% in lactation wk 0.5 and 2.0 to 14.6% in lactation wk 5.5. In total, 134 cows (53.2%) had at least 1 positive hyperketonemia test result during the whole 42-d period. Of these cows, 46.3% had only 1 positive result. The median first positive hyperketonemia test result was in lactation wk 2.0 [interquartile range (IQR) 1.0-3.5]. Median frequency of positive test results in cows affected by hyperketonemia was 2 positive test results (IQR 1-3). Median duration of the longest hyperketonemic period per cow affected was 1 examination interval (3-4 d; IQR 1-2). Considering a minimum of 1 positive hyperketonemia test result during the first 42 DIM as the gold standard, sensitivity of a single BHBA measurement during this period to diagnose hyperketonemia was 21%. A weekly testing protocol had a sensitivity of 72%. Specificity was 100% in both cases. Considering a minimum of 2 positive hyperketonemia test results as the gold standard, sensitivity and specificity of a single BHBA measurement during the first 42 DIM were 33 and 97%, respectively. A weekly testing protocol provided sensitivity and specificity of 91 and 83%, respectively. We conclude that the risk period for hyperketonemia lasts at least until lactation wk 6, which should be considered when planning hyperketonemia screening programs. Test characteristics of screening protocols depend on testing frequency. Copyright © 2015 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

Analysis of impact noise induced by hitting of titanium head golf driver.

PubMed

Kim, Young Ho; Kim, Young Chul; Lee, Jun Hee; An, Yong-Hwi; Park, Kyung Tae; Kang, Kyung Min; Kang, Yeon June

2014-11-01

The hitting of titanium head golf driver against golf ball creates a short duration, high frequency impact noise. We analyzed the spectra of these impact noises and evaluated the auditory hazards from exposure to the noises. Noises made by 10 titanium head golf drivers with five maximum hits were collected, and the spectra of the pure impact sounds were studied using a noise analysis program. The noise was measured at 1.7 m (position A) and 3.4 m (position B) from the hitting point in front of the hitter and at 3.4 m (position C) behind the hitting point. Average time duration was measured and auditory risk units (ARUs) at position A were calculated using the Auditory Hazard Assessment Algorithm for Humans. The average peak levels at position A were 119.9 dBA at the sound pressure level (SPL) peak and 100.0 dBA at the overall octave level. The average peak levels (SPL and overall octave level) at position B were 111.6 and 96.5 dBA, respectively, and at position C were 111.5 and 96.7 dBA, respectively. The average time duration and ARUs measured at position A were 120.6 ms and 194.9 units, respectively. Although impact noises made by titanium head golf drivers showed relatively low ARUs, individuals enjoying golf frequently may be susceptible to hearing loss due to the repeated exposure of this intense impact noise with short duration and high frequency. Unprotected exposure to impact noises should be limited to prevent cochleovestibular disorders.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Clemente, F; Perez, C

Purpose: Redundant treatment verifications in conformal and intensity-modulated radiation therapy techniques are traditionally performed with single point calculations. New solutions can replace these checks with 3D treatment plan verifications. This work describes a software tool (Mobius3D, Mobius Medical Systems) that uses a GPU-accelerated collapsed cone algorithm to perform 3D independent verifications of TPS calculations. Methods: Mobius3D comes with reference beam models for common linear accelerators. The system uses an independently developed collapsed cone algorithm updated with recent enhancements. 144 isotropically-spaced cones are used for each voxel for calculations. These complex calculations can be sped up by using GPUs. Mobius3D calculatemore » dose using DICOM information coming from TPS (CT, RT Struct, RT Plan RT Dose). DVH-metrics and 3D gamma tests can be used to compare both TPS and secondary calculations. 170 patients treated with all common techniques as 3DCFRT (including wedged), static and dynamic IMRT and VMAT have been successfully verified with this solution. Results: Calculation times are between 3–5 minutes for 3DCFRT treatments and 15–20 for most complex dMLC and VMAT plans. For all PTVs mean dose and 90% coverage differences are (1.12±0.97)% and (0.68±1.19)%, respectively. Mean dose discrepancies for all OARs is (0.64±1.00)%. 3D gamma (global, 3%/3 mm) analysis shows a mean passing rate of (97.8 ± 3.0)% for PTVs and (99.0±3.0)% for OARs. 3D gamma pasing rate for all voxels in CT has a mean value of (98.5±1.6)%. Conclusion: Mobius3D is a powerful tool to verify all modalities of radiation therapy treatments. Dose discrepancies calculated by this system are in good agreement with TPS. The use of reference beam data results in time savings and can be used to avoid the propagation of errors in original beam data into our QA system. GPU calculations permit enhanced collapsed cone calculations with reasonable calculation times.« less

Finite-element solution to multidimensional multisource electromagnetic problems in the frequency domain using non-conforming meshes

NASA Astrophysics Data System (ADS)

Soloveichik, Yury G.; Persova, Marina G.; Domnikov, Petr A.; Koshkina, Yulia I.; Vagin, Denis V.

2018-03-01

We propose an approach to solving multisource induction logging problems in multidimensional media. According to the type of induction logging tools, the measurements are performed in the frequency range of 10 kHz to 14 MHz, transmitter-receiver offsets vary in the range of 0.5-8 m or more, and the trajectory length is up to 1 km. For calculating the total field, the primary-secondary field approach is used. The secondary field is calculated with the use of the finite-element method (FEM), irregular non-conforming meshes with local refinements and a direct solver. The approach to constructing basis functions with the continuous tangential components (from Hcurl(Ω)) on the non-conforming meshes from the standard shape vector functions is developed. On the basis of this method, the algorithm of generating global matrices and a vector of the finite-element equation system is proposed. We also propose the method of grouping the logging tool positions, which makes it possible to significantly increase the computational effectiveness. This is achieved due to the compromise between the possibility of using the 1-D background medium, which is very similar to the investigated multidimensional medium for a small group, and the decrease in the number of the finite-element matrix factorizations with the increasing number of tool positions in one group. For calculating the primary field, we propose the method based on the use of FEM. This method is highly effective when the 1-D field is required to be calculated at a great number of points. The use of this method significantly increases the effectiveness of the primary-secondary field approach. The proposed approach makes it possible to perform modelling both in the 2.5-D case (i.e. without taking into account a borehole and/or invasion zone effect) and the 3-D case (i.e. for models with a borehole and invasion zone). The accuracy of numerical results obtained with the use of the proposed approach is compared with the one obtained by other codes for 1-D and 3-D anisotropic models. The results of this comparison lend support to the validity of our code. We also present the numerical results proving greater effectiveness of the finite-element approach proposed for calculating the 1-D field in comparison with the known codes implementing the semi-analytical methods for the case in which the field is calculated at a large number of points. Additionally, we present the numerical results which confirm the accuracy advantages of the automatic choice of a background medium for calculating the 1-D field as well as the results of 2.5-D modelling for a geoelectrical model with anisotropic layers, a fault and long tool-movement trajectory with the varying dip angle.

A method of 3D object recognition and localization in a cloud of points

NASA Astrophysics Data System (ADS)

Bielicki, Jerzy; Sitnik, Robert

2013-12-01

The proposed method given in this article is prepared for analysis of data in the form of cloud of points directly from 3D measurements. It is designed for use in the end-user applications that can directly be integrated with 3D scanning software. The method utilizes locally calculated feature vectors (FVs) in point cloud data. Recognition is based on comparison of the analyzed scene with reference object library. A global descriptor in the form of a set of spatially distributed FVs is created for each reference model. During the detection process, correlation of subsets of reference FVs with FVs calculated in the scene is computed. Features utilized in the algorithm are based on parameters, which qualitatively estimate mean and Gaussian curvatures. Replacement of differentiation with averaging in the curvatures estimation makes the algorithm more resistant to discontinuities and poor quality of the input data. Utilization of the FV subsets allows to detect partially occluded and cluttered objects in the scene, while additional spatial information maintains false positive rate at a reasonably low level.

Excitation energies, oscillator strengths and lifetimes in Mg-like vanadium

NASA Astrophysics Data System (ADS)

Gupta, G. P.; Msezane, A. Z.

2013-08-01

Excitation energies from the ground state for 86 fine-structure levels as well as oscillator strengths and radiative decay rates for all fine-structure transitions among the levels of the terms (1s22s22p6)3s2(1S), 3s3p(1,3Po), 3s3d(1,3D), 3s4s(1,3S), 3s4p(1,3Po), 3s4d(1,3D), 3s4f(1,3Fo), 3p2(1S, 3P, 1D), 3p3d(1,3Po, 1,3Do, 1,3Fo), 3p4s(1,3Po), 3p4p(1,3S, 1,3P, 1,3D), 3p4d(1,3Po, 1,3Do, 1,3Fo), 3p4f(1,3D, 1,3F, 1,3G) and 3d2(1S, 3P, 1D,3F,1G) of V XII are calculated using extensive configuration-interaction wave functions obtained with the configuration-interaction version 3 computer code of Hibbert. The important relativistic effects in intermediate coupling are included through the Breit-Pauli approximation. In order to keep our calculated energy splittings as close as possible to the corresponding experimental values, we have made small adjustments to the diagonal elements of the Hamiltonian matrices. The mixing among several fine-structure levels is found to be very strong. Our fine-tuned excitation energies, including their ordering, are in excellent agreement (better than 0.25%) with the available experimental results. From our calculated radiative decay rates, we have also calculated the radiative lifetimes of fine-structure levels. Generally, our calculated data for the excitation energies and radiative decay rates are found to agree reasonably well with other available calculations. However, significant differences between our calculated lifetimes and those from the calculation of Froese Fischer et al (2006 At. Data Nucl. Data Tables 92 607) for a few fine-structure levels, mainly those belonging to the 3p4d configuration, are noted and discussed. Also, our calculated lifetime for the longer-lived level 3s3p(3P1) is found to be in excellent agreement with the corresponding value of Curtis (1991 Phys. Scr. 43 137). ) for all 1108 transitions in V XII are available with the first author ().

Characterization of a subwavelength-scale 3D void structure using the FDTD-based confocal laser scanning microscopic image mapping technique.

PubMed

Choi, Kyongsik; Chon, James W; Gu, Min; Lee, Byoungho

2007-08-20

In this paper, a simple confocal laser scanning microscopic (CLSM) image mapping technique based on the finite-difference time domain (FDTD) calculation has been proposed and evaluated for characterization of a subwavelength-scale three-dimensional (3D) void structure fabricated inside polymer matrix. The FDTD simulation method adopts a focused Gaussian beam incident wave, Berenger's perfectly matched layer absorbing boundary condition, and the angular spectrum analysis method. Through the well matched simulation and experimental results of the xz-scanned 3D void structure, we first characterize the exact position and the topological shape factor of the subwavelength-scale void structure, which was fabricated by a tightly focused ultrashort pulse laser. The proposed CLSM image mapping technique based on the FDTD can be widely applied from the 3D near-field microscopic imaging, optical trapping, and evanescent wave phenomenon to the state-of-the-art bio- and nanophotonics.

Reconfigurable Three-Dimensional Gold Nanorod Plasmonic Nanostructures Organized on DNA Origami Tripod.

PubMed

Zhan, Pengfei; Dutta, Palash K; Wang, Pengfei; Song, Gang; Dai, Mingjie; Zhao, Shu-Xia; Wang, Zhen-Gang; Yin, Peng; Zhang, Wei; Ding, Baoquan; Ke, Yonggang

2017-02-28

Distinct electromagnetic properties can emerge from the three-dimensional (3D) configuration of a plasmonic nanostructure. Furthermore, the reconfiguration of a dynamic plasmonic nanostructure, driven by physical or chemical stimuli, may generate a tailored plasmonic response. In this work, we constructed a 3D reconfigurable plasmonic nanostructure with controllable, reversible conformational transformation using bottom-up DNA self-assembly. Three gold nanorods (AuNRs) were positioned onto a reconfigurable DNA origami tripod. The internanorod angle and distance were precisely tuned through operating the origami tripod by toehold-mediated strand displacement. The transduction of conformational change manifested into a controlled shift of the plasmonic resonance peak, which was studied by dark-field microscopy, and agrees well with electrodynamic calculations. This new 3D plasmonic nanostructure not only provides a method to study the plasmonic resonance of AuNRs at prescribed 3D conformations but also demonstrates that DNA origami can serve as a general self-assembly platform for constructing various 3D reconfigurable plasmonic nanostructures with customized optical properties.

High-precision approach to localization scheme of visible light communication based on artificial neural networks and modified genetic algorithms

NASA Astrophysics Data System (ADS)

Guan, Weipeng; Wu, Yuxiang; Xie, Canyu; Chen, Hao; Cai, Ye; Chen, Yingcong

2017-10-01

An indoor positioning algorithm based on visible light communication (VLC) is presented. This algorithm is used to calculate a three-dimensional (3-D) coordinate of an indoor optical wireless environment, which includes sufficient orders of multipath reflections from reflecting surfaces of the room. Leveraging the global optimization ability of the genetic algorithm (GA), an innovative framework for 3-D position estimation based on a modified genetic algorithm is proposed. Unlike other techniques using VLC for positioning, the proposed system can achieve indoor 3-D localization without making assumptions about the height or acquiring the orientation angle of the mobile terminal. Simulation results show that an average localization error of less than 1.02 cm can be achieved. In addition, in most VLC-positioning systems, the effect of reflection is always neglected and its performance is limited by reflection, which makes the results not so accurate for a real scenario and the positioning errors at the corners are relatively larger than other places. So, we take the first-order reflection into consideration and use artificial neural network to match the model of a nonlinear channel. The studies show that under the nonlinear matching of direct and reflected channels the average positioning errors of four corners decrease from 11.94 to 0.95 cm. The employed algorithm is emerged as an effective and practical method for indoor localization and outperform other existing indoor wireless localization approaches.

Effect of deuteration on hydrogen bonding: A comparative concentration dependent Raman and DFT study of pyridine in CH3OH and CD3OD and pyrimidine in H2O and D2O

NASA Astrophysics Data System (ADS)

Singh, Anurag; Gangopadhyay, Debraj; Popp, Jürgen; Singh, Ranjan K.

2012-12-01

The relative effect of hydrogen bonding of pyrimidine (Pyr) in H2O/D2O and pyridine (Py) in CH3OH/CD3OD has been analyzed using Raman Difference Spectroscopic (RDS) technique and DFT calculations. This study is focused on analyzing the concentration dependent variation of linewidth, peak position and intensity of ring breathing mode of Py and Pyr. The ring breathing mode of Pyr in H2O and D2O has three components; due to free Pyr, lighter complexes of mPyr + nH2O/D2O and heavier complexes of mPyr + nH2O/D2O. The pyridine molecules, however, show only two components in CH3OH and CD3OD. Of these two components, one corresponds to free Py and the other inhomogeneously broadened profile corresponds to all mPy + nCH3OH/CD3OD complexes. The variation of peak position and linewidth establishes the role of dipole moment of complexes and the diffusion in the mixture. In case of CD3OD solution splitting was observed in ˜1030 cm-1 band of Py, where an additional band at ˜1034 cm-1 appears at x(Py) ⩽ 0.4. However, this band remains single at all concentrations in case of CH3OH solvent.

Association between Plasma 25-Hydroxyvitamin D, Ancestry and Aggressive Prostate Cancer among African Americans and European Americans in PCaP

PubMed Central

Steck, Susan E.; Arab, Lenore; Zhang, Hongmei; Bensen, Jeannette T.; Fontham, Elizabeth T. H.; Johnson, Candace S.; Mohler, James L.; Smith, Gary J.; Su, Joseph L.; Trump, Donald L.; Woloszynska-Read, Anna

2015-01-01

Background African Americans (AAs) have lower circulating 25-hydroxyvitamin D3 [25(OH)D3] concentrations and higher prostate cancer (CaP) aggressiveness than other racial/ethnic groups. The purpose of the current study was to examine the relationship between plasma 25(OH)D3, African ancestry and CaP aggressiveness among AAs and European Americans (EAs). Methods Plasma 25(OH)D3 was measured using LC-MS/MS (Liquid Chromatography Tandem Mass Spectrometry) in 537 AA and 663 EA newly-diagnosed CaP patients from the North Carolina-Louisiana Prostate Cancer Project (PCaP) classified as having either ‘high’ or ‘low’ aggressive disease based on clinical stage, Gleason grade and prostate specific antigen at diagnosis. Mean plasma 25(OH)D3 concentrations were compared by proportion of African ancestry. Logistic regression was used to calculate multivariable adjusted odds ratios (OR) and 95% confidence intervals (95%CI) for high aggressive CaP by tertile of plasma 25(OH)D3. Results AAs with highest percent African ancestry (>95%) had the lowest mean plasma 25(OH)D3 concentrations. Overall, plasma 25(OH)D3 was associated positively with aggressiveness among AA men, an association that was modified by calcium intake (ORT3vs.T1: 2.23, 95%CI: 1.26–3.95 among men with low calcium intake, and ORT3vs.T1: 0.19, 95%CI: 0.05–0.70 among men with high calcium intake). Among EAs, the point estimates of the ORs were <1.0 for the upper tertiles with CIs that included the null. Conclusions Among AAs, plasma 25(OH)D3 was associated positively with CaP aggressiveness among men with low calcium intake and inversely among men with high calcium intake. The clinical significance of circulating concentrations of 25(OH)D3 and interactions with calcium intake in the AA population warrants further study. PMID:25919866

Synthesis, crystal structures and theoretical calculations of new 1-[2-(5-chloro-2-benzoxazolinone-3-yl)acetyl]-3,5-diphenyl-4,5-dihydro-(1H)-pyrazoles

NASA Astrophysics Data System (ADS)

Gökşen, Umut Salgın; Alpaslan, Yelda Bingöl; Kelekçi, Nesrin Gökhan; Işık, Şamil; Ekizoğlu, Melike

2013-05-01

1-[2-(5-Chloro-2-benzoxazolinone-3-yl)acetyl]-3-phenyl-5-(3-methoxyphenyl)-4,5-dihydro-(1H)-pyrazole (5a), 1-[2-(5-chloro-2-benzoxazolinone-3-yl)acetyl]-3-phenyl-5-(3,4-dimethoxyphenyl)-4,5-dihydro-(1H)-pyrazole (5b) and 1-[2-(5-chloro-2-benzoxazolinone-3-yl)acetyl]-3-(4-methylphenyl)-5-(2,3-dimethoxyphenyl)-4,5-dihydro-(1H)-pyrazole (5c) were synthesized. The crystal and molecular structures of the compounds 5a, 5b and 5c were determined by elemental analyses, IR, 1H NMR, ESI-MS and single-crystal X-ray diffraction. DFT method with 6-31G(d,p) basis set was used to calculate the optimized geometrical parameters, vibrational frequencies and chemical shift values. The calculated vibrational frequencies and chemical shift values were compared with experimental IR and 1H NMR values. The results represented that there was a good agreement between experimental and calculated values of the compounds 5a-5c. In addition, DFT calculations of the compounds, molecular electrostatic potentials (MEPs) and frontier molecular orbitals were performed at B3LYP/6-31G(d,p) level of theory. Furthermore, compounds were tested against three Gram-positive bacteria: Staphylococcus aureus ATCC 29213 (American Type Culture Collection), methicillin resistant S. aureus (MRSA) ATCC 43300 and Enterococcus faecalis ATCC 29212; two Gram negative bacteria: Escherichia coli ATCC 25922 and Pseudomonas aeruginosa ATCC 27853; and three fungi: Candida albicans ATCC 90028, Candida krusei ATCC 6258 and Candida parapsilosis ATCC 90018. In general, all of the compounds were found to be slightly active against tested microorganisms.

A Stereo Imaging Velocimetry Technique for Analyzing Structure of Flame Balls at Low Lewis-Number (SOFBALL) Data

NASA Technical Reports Server (NTRS)

McDowell, Mark; Gray, Elizabeth

2008-01-01

Stereo Imaging Velocimetry (SIV) is a NASA Glenn Research Center (GRC) developed fluid physics technique for measuring threedimensional (3-D) velocities in any optically transparent fluid that can be seeded with tracer particles. SIV provides a means to measure 3-D fluid velocities quantitatively and qualitatively at many points. This technique provides full-field 3-D analysis of any optically clear fluid or gas experiment using standard off-the-shelf CCD cameras to provide accurate and reproducible 3-D velocity profiles for experiments that require 3-D analysis. A flame ball is a steady flame in a premixed combustible atmosphere which, due to the transport properties (low Lewis-number) of the mixture, does not propagate but is instead supplied by diffusive transport of the reactants, forming a premixed flame. This flame geometry presents a unique environment for testing combustion theory. We present our analysis of flame ball phenomena utilizing SIV technology in order to accurately calculate the 3-D position of a flame ball(s) during an experiment, which can be used as a direct comparison of numerical simulations.

Comparative Analysis of 2-D Versus 3-D Ultrasound Estimation of the Fetal Adrenal Gland Volume and Prediction of Preterm Birth

PubMed Central

Turan, Ozhan M.; Turan, Sifa; Buhimschi, Irina A.; Funai, Edmund F.; Campbell, Katherine H.; Bahtiyar, Ozan M.; Harman, Chris R.; Copel, Joshua A.; Baschat, Ahmet A; Buhimschi, Catalin S.

2013-01-01

Objective We aim to test the hypothesis that 2D fetal AGV measurements offer similar volume estimates as volume calculations based on 3D technique Methods Fetal AGV was estimated by 3D ultrasound (VOCAL) in 93 women with signs/symptoms of preterm labor and 73 controls. Fetal AGV was calculated using an ellipsoid formula derived from 2D measurements of the same blocks (0.523× length × width × depth). Comparisons were performed by intra-class correlation coefficient (ICC), coefficient of repeatability, and Bland-Altman method. The cAGV (AGV/fetal weight) was calculated for both methods and compared for prediction of PTB within 7 days. Results Among 168 volumes, there was a significant correlation between 3D and 2D methods (ICC=0.979[95%CI: 0.971-0.984]). The coefficient of repeatability for the 3D was superior to the 2D method (Intra-observer 3D: 30.8, 2D:57.6; inter-observer 3D: 12.2, 2D: 15.6). Based on 2D calculations, a cAGV≥433mm3/kg, was best for prediction of PTB (sensitivity: 75%(95%CI=59-87); specificity: 89%(95%CI=82-94). Sensitivity and specificity for the 3D cAGV (cut-off ≥420mm3/kg) was 85%(95%CI=70-94) and 95%(95%CI=90-98), respectively. In receiver-operating-curve curve analysis, 3D cAGV was superior to 2D cAGV for prediction of PTB (z=1.99, p=0.047). Conclusion 2D volume estimation of fetal adrenal gland using ellipsoid formula cannot replace 3D AGV calculations for prediction of PTB. PMID:22644825

Patient-specific IMRT verification using independent fluence-based dose calculation software: experimental benchmarking and initial clinical experience.

PubMed

Georg, Dietmar; Stock, Markus; Kroupa, Bernhard; Olofsson, Jörgen; Nyholm, Tufve; Ahnesjö, Anders; Karlsson, Mikael

2007-08-21

Experimental methods are commonly used for patient-specific intensity-modulated radiotherapy (IMRT) verification. The purpose of this study was to investigate the accuracy and performance of independent dose calculation software (denoted as 'MUV' (monitor unit verification)) for patient-specific quality assurance (QA). 52 patients receiving step-and-shoot IMRT were considered. IMRT plans were recalculated by the treatment planning systems (TPS) in a dedicated QA phantom, in which an experimental 1D and 2D verification (0.3 cm(3) ionization chamber; films) was performed. Additionally, an independent dose calculation was performed. The fluence-based algorithm of MUV accounts for collimator transmission, rounded leaf ends, tongue-and-groove effect, backscatter to the monitor chamber and scatter from the flattening filter. The dose calculation utilizes a pencil beam model based on a beam quality index. DICOM RT files from patient plans, exported from the TPS, were directly used as patient-specific input data in MUV. For composite IMRT plans, average deviations in the high dose region between ionization chamber measurements and point dose calculations performed with the TPS and MUV were 1.6 +/- 1.2% and 0.5 +/- 1.1% (1 S.D.). The dose deviations between MUV and TPS slightly depended on the distance from the isocentre position. For individual intensity-modulated beams (total 367), an average deviation of 1.1 +/- 2.9% was determined between calculations performed with the TPS and with MUV, with maximum deviations up to 14%. However, absolute dose deviations were mostly less than 3 cGy. Based on the current results, we aim to apply a confidence limit of 3% (with respect to the prescribed dose) or 6 cGy for routine IMRT verification. For off-axis points at distances larger than 5 cm and for low dose regions, we consider 5% dose deviation or 10 cGy acceptable. The time needed for an independent calculation compares very favourably with the net time for an experimental approach. The physical effects modelled in the dose calculation software MUV allow accurate dose calculations in individual verification points. Independent calculations may be used to replace experimental dose verification once the IMRT programme is mature.

Preoperative implant selection for unilateral breast reconstruction using 3D imaging with the Microsoft Kinect sensor.

PubMed

Pöhlmann, Stefanie T L; Harkness, Elaine; Taylor, Christopher J; Gandhi, Ashu; Astley, Susan M

2017-08-01

This study aimed to investigate whether breast volume measured preoperatively using a Kinect 3D sensor could be used to determine the most appropriate implant size for reconstruction. Ten patients underwent 3D imaging before and after unilateral implant-based reconstruction. Imaging used seven configurations, varying patient pose and Kinect location, which were compared regarding suitability for volume measurement. Four methods of defining the breast boundary for automated volume calculation were compared, and repeatability assessed over five repetitions. The most repeatable breast boundary annotation used an ellipse to track the inframammary fold and a plane describing the chest wall (coefficient of repeatability: 70 ml). The most reproducible imaging position comparing pre- and postoperative volume measurement of the healthy breast was achieved for the sitting patient with elevated arms and Kinect centrally positioned (coefficient of repeatability: 141 ml). Optimal implant volume was calculated by correcting used implant volume by the observed postoperative asymmetry. It was possible to predict implant size using a linear model derived from preoperative volume measurement of the healthy breast (coefficient of determination R 2  = 0.78, standard error of prediction 120 ml). Mastectomy specimen weight and experienced surgeons' choice showed similar predictive ability (both: R 2  = 0.74, standard error: 141/142 ml). A leave one-out validation showed that in 61% of cases, 3D imaging could predict implant volume to within 10%; however for 17% of cases it was >30%. This technology has the potential to facilitate reconstruction surgery planning and implant procurement to maximise symmetry after unilateral reconstruction. Copyright © 2017 British Association of Plastic, Reconstructive and Aesthetic Surgeons. Published by Elsevier Ltd. All rights reserved.

Intra- and inter-atomic optical transitions of Fe, Co, and Ni ferrocyanides studied using first-principles many-electron calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Watanabe, Shinta, E-mail: s-watanabe@nucl.nagoya-u.ac.jp, E-mail: j-onoe@nucl.nagoya-u.ac.jp; Sawada, Yuki; Nakaya, Masato

We have investigated the electronic structures and optical properties of Fe, Co, and Ni ferrocyanide nanoparticles using first-principles relativistic many-electron calculations. The overall features of the theoretical absorption spectra for Fe, Ni, and Co ferrocyanides calculated using a first-principles many-electron method well reproduced the experimental one. The origins of the experimental absorption spectra were clarified by performing a configuration analysis based on the many-electron wave functions. For Fe ferrocyanide, the experimental absorption peaks originated from not only the charge-transfer transitions from Fe{sup 2+} to Fe{sup 3+} but also the 3d-3d intra-transitions of Fe{sup 3+} ions. In addition, the spin crossovermore » transition of Fe{sup 3+} predicted by the many-electron calculations was about 0.24 eV. For Co ferrocyanide, the experimental absorption peaks were mainly attributed to the 3d-3d intra-transitions of Fe{sup 2+} ions. In contrast to the Fe and Co ferrocyanides, Ni ferrocyanide showed that the absorption peaks originated from the 3d-3d intra-transitions of Ni{sup 3+} ions in a low-energy region, while from both the 3d-3d intra-transitions of Fe{sup 2+} ions and the charge-transfer transitions from Fe{sup 2+} to Ni{sup 3+} in a high-energy region. These results were quite different from those of density-functional theory (DFT) calculations. The discrepancy between the results of DFT calculations and those of many-electron calculations suggested that the intra- and inter-atomic transitions of transition metal ions are significantly affected by the many-body effects of strongly correlated 3d electrons.« less

Color Doppler quantitative measures to predict outcome of biopsies in prostate cancer

DOE Office of Scientific and Technical Information (OSTI.GOV)

Strigari, Lidia; Marsella, Annelisa; Canitano, Stefano

2008-11-15

Purpose: The aim was to correlate the color Doppler flow activity pre- and postradiotherapy, using transrectal color Doppler ultrasonography (CDUS) and the 2 year positive biopsy rate after radiotherapy in patients with prostate cancer. Methods and materials: Analysis was carried out in 69 out of 160 patients who had undergone treatment with 3D-conformal radiotherapy (3D-CRT) to prostate and seminal vesicles. Patients were randomized to receive 80 Gy in 40 fractions in 8 weeks (arm A) and 62 Gy in 20 fractions in 5 weeks, 4 fractions per week (arm B). Color Doppler flow activity (CDFA) was evaluated calculating the vascularizationmore » index (VI), defined as the ratio between the colored and total pixels in the whole and peripheral prostate, delineated by a radiation oncologist on CDUS images, using EcoVasc a home-made software. The difference between the 2 year post- and pre-3D-CRT maximum VI (VI{sub max}), named {Delta}VI{sub max}, was calculated in the whole and peripheral prostate for each patient. Then, {Delta}VI{sub max} and the detected 2 year biopsy outcome were analyzed using the receiver operating characteristics (ROC) technique. Results: The VI{sub max} increased or decreased in patients with positive or negative biopsies, respectively, compared to the value before RT in both arms. The area under the ROC curve for {Delta}VI{sub max} in the whole and peripheral prostate is equal to 0.790 and 0.884, respectively. Conclusion: The {Delta}VI{sub max} index, comparing CDFA at 2 years compared to that before RT, allows the 2 year postradiotherapy positive biopsy rate to be predicted.« less

Atom Probe Tomography Analysis of Ag Doping in 2D Layered Material (PbSe) 5(Bi 2Se 3) 3

DOE PAGES

Ren, Xiaochen; Singh, Arunima K.; Fang, Lei; ...

2016-09-07

Impurity doping in two-dimensional (2D) materials can provide a route to tuning electronic properties, so it is important to be able to determine the distribution of dopant atoms within and between layers. Here we report the totnographic mapping of dopants in layered 2D materials with atomic sensitivity and subnanometer spatial resolution using atom, probe tomography (APT). Also, APT analysis shows that Ag dopes both Bi 2Se 3 and PbSe layers in (PbSe) 5(Bi 2Se 3) 3, and correlations :in the position of Ag atoms suggest a pairing across neighboring Bi 2Se 3 and PbSe layers. Finally, density functional theory (DFT)more » calculations confirm the favorability of substitutional-doping for both Pb and Bi and provide insights into the,observed spatial correlations in dopant locations.« less

The effect of cation doping on spinel LiMn 2O 4: a first-principles investigation

NASA Astrophysics Data System (ADS)

Shi, Siqi; Ouyang, Chuying; Wang, Ding-sheng; Chen, Liquan; Huang, Xuejie

2003-05-01

The effect of the cation doping on the electronic structure of spinel LiM yMn 2- yO 4 (M=Cr, Mn, Fe, Co and Ni) has been calculated by first-principles. Our calculation shows that new M-3d bands emerge in the density of states compared with that in LiMn 2O 4. Simultaneously, the new O-2p bands appear accordingly in almost the same energy range around the Fermi energy owing to the M-3d/O-2p interaction. It is found that the appearance of new O-2p bands in the lower energy position results in a higher intercalation voltage. Consequently, the origin of higher intercalation voltage in LiM yMn 2- yO 4 can be ascribed to the lower O-2p level introduced by the doping cation M.

INFRARED SPECTRUM OF POTASSIUM-CATIONIZED TRIETHYLPHOSPHATE GENERATED USING TANDEM MASS SPECTROMETRY AND INFRARED MULTIPLE PHOTON DISSOCIATION

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gary S. Groenewold; Christopher M. Leavitt; Ryan P. Dain

2009-09-01

Tandem mass spectrometry and wavelength selective infrared photodissociation was used to generate an infrared spectrum of gas-phase triethylphosphate cationized by attachment of K+. Prominent absorptions were observed in the region of 900 to 1300 cm-1 that are characteristic of phosphate P=O and P-O-R stretches. The relative positions and intensities of the IR absorptions were reproduced well by density functional theory (DFT) calculations performed using the B3LYP functional and the 6-31+g(d), 6-311+g(d,p) and 6-311++G(3df,2pd) basis sets. Because of good correspondence between experiment and theory for the cation, DFT was then used to generate a theoretical spectrum for neutral triethylphosphate, which inmore » turn accurately reproduces the IR spectrum of the neat liquid when solvent effects are included in the calculations.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Katsuta, Y; Tohoku University Graduate School of Medicine, Sendal, Miyagi; Kadoya, N

Purpose: In this study, we developed a system to calculate three dimensional (3D) dose that reflects dosimetric error caused by leaf miscalibration for head and neck and prostate volumetric modulated arc therapy (VMAT) without additional treatment planning system calculation on real time. Methods: An original system called clarkson dose calculation based dosimetric error calculation to calculate dosimetric error caused by leaf miscalibration was developed by MATLAB (Math Works, Natick, MA). Our program, first, calculates point doses at isocenter for baseline and modified VMAT plan, which generated by inducing MLC errors that enlarged aperture size of 1.0 mm with clarkson dosemore » calculation. Second, error incuced 3D dose was generated with transforming TPS baseline 3D dose using calculated point doses. Results: Mean computing time was less than 5 seconds. For seven head and neck and prostate plans, between our method and TPS calculated error incuced 3D dose, the 3D gamma passing rates (0.5%/2 mm, global) are 97.6±0.6% and 98.0±0.4%. The dose percentage change with dose volume histogram parameter of mean dose on target volume were 0.1±0.5% and 0.4±0.3%, and with generalized equivalent uniform dose on target volume were −0.2±0.5% and 0.2±0.3%. Conclusion: The erroneous 3D dose calculated by our method is useful to check dosimetric error caused by leaf miscalibration before pre treatment patient QA dosimetry checks.« less

Improvement of the 2D/1D Method in MPACT Using the Sub-Plane Scheme

DOE Office of Scientific and Technical Information (OSTI.GOV)

Graham, Aaron M; Collins, Benjamin S; Downar, Thomas

Oak Ridge National Laboratory and the University of Michigan are jointly developing the MPACTcode to be the primary neutron transport code for the Virtual Environment for Reactor Applications (VERA). To solve the transport equation, MPACT uses the 2D/1D method, which decomposes the problem into a stack of 2D planes that are then coupled with a 1D axial calculation. MPACT uses the Method of Characteristics for the 2D transport calculations and P3 for the 1D axial calculations, then accelerates the solution using the 3D Coarse mesh Finite Dierence (CMFD) method. Increasing the number of 2D MOC planes will increase the accuracymore » of the alculation, but will increase the computational burden of the calculations and can cause slow convergence or instability. To prevent these problems while maintaining accuracy, the sub-plane scheme has been implemented in MPACT. This method sub-divides the MOC planes into sub-planes, refining the 1D P3 and 3D CMFD calculations without increasing the number of 2D MOC planes. To test the sub-plane scheme, three of the VERA Progression Problems were selected: Problem 3, a single assembly problem; Problem 4, a 3x3 assembly problem with control rods and pyrex burnable poisons; and Problem 5, a quarter core problem. These three problems demonstrated that the sub-plane scheme can accurately produce intra-plane axial flux profiles that preserve the accuracy of the fine mesh solution. The eigenvalue dierences are negligibly small, and dierences in 3D power distributions are less than 0.1% for realistic axial meshes. Furthermore, the convergence behavior with the sub-plane scheme compares favorably with the conventional 2D/1D method, and the computational expense is decreased for all calculations due to the reduction in expensive MOC calculations.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Borot de Battisti, M; Maenhout, M; Lagendijk, J J W

Purpose: To develop adaptive planning with feedback for MRI-guided focal HDR prostate brachytherapy with a single divergent needle robotic implant device. After each needle insertion, the dwell positions for that needle are calculated and the positioning of remaining needles and dosimetry are both updated based on MR imaging. Methods: Errors in needle positioning may occur due to inaccurate needle insertion (caused by e.g. the needle’s bending) and unpredictable changes in patient anatomy. Consequently, the dose plan quality might dramatically decrease compared to the preplan. In this study, a procedure was developed to re-optimize, after each needle insertion, the remaining needlemore » angulations, source positions and dwell times in order to obtain an optimal coverage (D95% PTV>19 Gy) without exceeding the constraints of the organs at risk (OAR) (D10% urethra<21 Gy, D1cc bladder<12 Gy and D1cc rectum<12 Gy). Complete HDR procedures with 6 needle insertions were simulated for a patient MR-image set with PTV, prostate, urethra, bladder and rectum delineated. Random angulation errors, modeled by a Gaussian distribution (standard deviation of 3 mm at the needle’s tip), were generated for each needle insertion. We compared the final dose parameters for the situations (I) without re-optimization and (II) with the automatic feedback. Results: The computation time of replanning was below 100 seconds on a current desk computer. For the patient tested, a clinically acceptable dose plan was achieved while applying the automatic feedback (median(range) in Gy, D95% PTV: 19.9(19.3–20.3), D10% urethra: 13.4(11.9–18.0), D1cc rectum: 11.0(10.7–11.6), D1cc bladder: 4.9(3.6–6.8)). This was not the case without re-optimization (median(range) in Gy, D95% PTV: 19.4(14.9–21.3), D10% urethra: 12.6(11.0–15.7), D1cc rectum: 10.9(8.9–14.1), D1cc bladder: 4.8(4.4–5.2)). Conclusion: An automatic guidance strategy for HDR prostate brachytherapy was developed to compensate errors in needle positioning and improve the dose distribution. Without re-optimization, target coverage and OAR constraints may not be achieved. M. Borot de Battisti is funded by Philips Medical Systems Nederland B.V.; M. Moerland is principal investigator on a contract funded by Philips Medical Systems Nederland B.V.; G. Hautvast and D. Binnekamp are full-time employees of Philips Medical Systems Nederland B.V.« less

Role of positive ions on the surface production of negative ions in a fusion plasma reactor type negative ion source--Insights from a three dimensional particle-in-cell Monte Carlo collisions model

NASA Astrophysics Data System (ADS)

Fubiani, G.; Boeuf, J. P.

2013-11-01

Results from a 3D self-consistent Particle-In-Cell Monte Carlo Collisions (PIC MCC) model of a high power fusion-type negative ion source are presented for the first time. The model is used to calculate the plasma characteristics of the ITER prototype BATMAN ion source developed in Garching. Special emphasis is put on the production of negative ions on the plasma grid surface. The question of the relative roles of the impact of neutral hydrogen atoms and positive ions on the cesiated grid surface has attracted much attention recently and the 3D PIC MCC model is used to address this question. The results show that the production of negative ions by positive ion impact on the plasma grid is small with respect to the production by atomic hydrogen or deuterium bombardment (less than 10%).

Earthquake source tensor inversion with the gCAP method and 3D Green's functions

NASA Astrophysics Data System (ADS)

Zheng, J.; Ben-Zion, Y.; Zhu, L.; Ross, Z.

2013-12-01

We develop and apply a method to invert earthquake seismograms for source properties using a general tensor representation and 3D Green's functions. The method employs (i) a general representation of earthquake potency/moment tensors with double couple (DC), compensated linear vector dipole (CLVD), and isotropic (ISO) components, and (ii) a corresponding generalized CAP (gCap) scheme where the continuous wave trains are broken into Pnl and surface waves (Zhu & Ben-Zion, 2013). For comparison, we also use the waveform inversion method of Zheng & Chen (2012) and Ammon et al. (1998). Sets of 3D Green's functions are calculated on a grid of 1 km3 using the 3-D community velocity model CVM-4 (Kohler et al. 2003). A bootstrap technique is adopted to establish robustness of the inversion results using the gCap method (Ross & Ben-Zion, 2013). Synthetic tests with 1-D and 3-D waveform calculations show that the source tensor inversion procedure is reasonably reliable and robust. As initial application, the method is used to investigate source properties of the March 11, 2013, Mw=4.7 earthquake on the San Jacinto fault using recordings of ~45 stations up to ~0.2Hz. Both the best fitting and most probable solutions include ISO component of ~1% and CLVD component of ~0%. The obtained ISO component, while small, is found to be a non-negligible positive value that can have significant implications for the physics of the failure process. Work on using higher frequency data for this and other earthquakes is in progress.

Variations in energy spectra and water-to-material stopping-power ratios in three-dimensional conformal and intensity-modulated photon fields

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jang, Si Young; Liu, H. Helen; Mohan, Radhe

Because of complex dose distributions and dose gradients that are created in three-dimensional conformal radiotherapy (3D-CRT) and intensity-modulated radiation therapy (IMRT), photon- and electron-energy spectra might change significantly with spatial locations and doses. This study examined variations in photon- and electron-energy spectra in 3D-CRT and IMRT photon fields. The effects of spectral variations on water-to-material stopping-power ratios used in Monte Carlo treatment planning systems and the responses of energy-dependent dosimeters, such as thermoluminescent dosimeters (TLDs) and radiographic films were further studied. The EGSnrc Monte Carlo code was used to simulate megavoltage 3D-CRT and IMRT photon fields. The photon- and electron-energymore » spectra were calculated in 3D water phantoms and anthropomorphic phantoms based on the fluence scored in voxel grids. We then obtained the water-to-material stopping-power ratios in the local voxels using the Spencer-Attix cavity theory. Changes in the responses of films and TLDs were estimated based on the calculated local energy spectra and published data on the dosimeter energy dependency. Results showed that the photon-energy spectra strongly depended on spatial positions and doses in both the 3D-CRT and IMRT fields. The relative fraction of low-energy photons (<100 keV) increased inversely with the photon dose in low-dose regions of the fields. A similar but smaller effect was observed for electrons in the phantoms. The maximum variation of the water-to-material stopping-power ratio over the range of calculated dose for both 3D-CRT and IMRT was negligible (<1.0%) for ICRU tissue, cortical bone, and soft bone and less than 3.6% for dry air and lung. Because of spectral softening at low doses, radiographic films in the phantoms could over-respond to dose by more than 30%, whereas the over-response of TLDs was less than 10%. Thus, spatial variations of the photon- and electron-energy spectra should be considered as important factors in 3D-CRT and IMRT dosimetry.« less

Diagnosis of glenoid labral tears using 3-tesla MRI vs. 3-tesla MRA: a systematic review and meta-analysis.

PubMed

Ajuied, Adil; McGarvey, Ciaran P; Harb, Ziad; Smith, Christian C; Houghton, Russell P; Corbett, Steven A

2018-05-01

Various protocols exist for magnetic resonance arthrogram (MRA) of the shoulder, including 3D isotropic scanning and positioning in neutral (2D neutral MRA), or abduction-external-rotation (ABER). MRA does not improve diagnostic accuracy for labral tears when compared to magnetic resonance imaging (MRI) performed using 3-Tesla (3T) magnets. Systematic review of the Cochrane, MEDLINE, and PubMed databases according to PRISMA guidelines. Included studies compared 3T MRI or 3T MRA (index tests) to arthroscopic findings (reference test). Methodological appraisal performed using QUADAS-2. Pooled sensitivity and specificity were calculated. Ten studies including 929 patients were included. Index test bias and applicability were a concern in the majority of studies. The use of arthroscopy as the reference test raised concern of verification bias in all studies. For anterior labral lesions, 3T MRI was less sensitive (0.83 vs. 0.87 p = 0.083) than 3T 2D neutral MRA. Compared to 3T 2D neutral MRA, both 3T 3D Isotropic MRA and 3T ABER MRA significantly improved sensitivity (0.87 vs. 0.95 vs. 0.94). For SLAP lesions, 3T 2D neutral MRA was of similar sensitivity to 3T MRI (0.84 vs. 0.83, p = 0.575), but less specific (0.99 vs. 0.92 p < 0.0001). For posterior labral lesions, 3T 2D neutral MRA had greater sensitivity than 3T 3D Isotropic MRA and 3T MRI (0.90 vs. 0.83 vs. 0.83). At 3-T, MRA improved sensitivity for diagnosis of anterior and posterior labral lesions, but reduced specificity in diagnosis of SLAP tears. 3T MRA with ABER positioning further improved sensitivity in diagnosis of anterior labral tears. IV.

Localizing intracavitary brachytherapy applicators from cone-beam CT x-ray projections via a novel iterative forward projection matching algorithm.

PubMed

Pokhrel, Damodar; Murphy, Martin J; Todor, Dorin A; Weiss, Elisabeth; Williamson, Jeffrey F

2011-02-01

To present a novel method for reconstructing the 3D pose (position and orientation) of radio-opaque applicators of known but arbitrary shape from a small set of 2D x-ray projections in support of intraoperative brachytherapy planning. The generalized iterative forward projection matching (gIFPM) algorithm finds the six degree-of-freedom pose of an arbitrary rigid object by minimizing the sum-of-squared-intensity differences (SSQD) between the computed and experimentally acquired autosegmented projection of the objects. Starting with an initial estimate of the object's pose, gIFPM iteratively refines the pose parameters (3D position and three Euler angles) until the SSQD converges. The object, here specialized to a Fletcher-Weeks intracavitary brachytherapy (ICB) applicator, is represented by a fine mesh of discrete points derived from complex combinatorial geometric models of the actual applicators. Three pairs of computed and measured projection images with known imaging geometry are used. Projection images of an intrauterine tandem and colpostats were acquired from an ACUITY cone-beam CT digital simulator. An image postprocessing step was performed to create blurred binary applicators only images. To quantify gIFPM accuracy, the reconstructed 3D pose of the applicator model was forward projected and overlaid with the measured images and empirically calculated the nearest-neighbor applicator positional difference for each image pair. In the numerical simulations, the tandem and colpostats positions (x,y,z) and orientations (alpha, beta, gamma) were estimated with accuracies of 0.6 mm and 2 degrees, respectively. For experimentally acquired images of actual applicators, the residual 2D registration error was less than 1.8 mm for each image pair, corresponding to about 1 mm positioning accuracy at isocenter, with a total computation time of less than 1.5 min on a 1 GHz processor. This work describes a novel, accurate, fast, and completely automatic method to localize radio-opaque applicators of arbitrary shape from measured 2D x-ray projections. The results demonstrate approximately 1 mm accuracy while compared against the measured applicator projections. No lateral film is needed. By localizing the applicator internal structure as well as radioactive sources, the effect of intra-applicator and interapplicator attenuation can be included in the resultant dose calculations. Further validation tests using clinically acquired tandem and colpostats images will be performed for the accurate and robust applicator/sources localization in ICB patients.

Localizing intracavitary brachytherapy applicators from cone-beam CT x-ray projections via a novel iterative forward projection matching algorithm

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pokhrel, Damodar; Murphy, Martin J.; Todor, Dorin A.

2011-02-15

Purpose: To present a novel method for reconstructing the 3D pose (position and orientation) of radio-opaque applicators of known but arbitrary shape from a small set of 2D x-ray projections in support of intraoperative brachytherapy planning. Methods: The generalized iterative forward projection matching (gIFPM) algorithm finds the six degree-of-freedom pose of an arbitrary rigid object by minimizing the sum-of-squared-intensity differences (SSQD) between the computed and experimentally acquired autosegmented projection of the objects. Starting with an initial estimate of the object's pose, gIFPM iteratively refines the pose parameters (3D position and three Euler angles) until the SSQD converges. The object, heremore » specialized to a Fletcher-Weeks intracavitary brachytherapy (ICB) applicator, is represented by a fine mesh of discrete points derived from complex combinatorial geometric models of the actual applicators. Three pairs of computed and measured projection images with known imaging geometry are used. Projection images of an intrauterine tandem and colpostats were acquired from an ACUITY cone-beam CT digital simulator. An image postprocessing step was performed to create blurred binary applicators only images. To quantify gIFPM accuracy, the reconstructed 3D pose of the applicator model was forward projected and overlaid with the measured images and empirically calculated the nearest-neighbor applicator positional difference for each image pair. Results: In the numerical simulations, the tandem and colpostats positions (x,y,z) and orientations ({alpha},{beta},{gamma}) were estimated with accuracies of 0.6 mm and 2 deg., respectively. For experimentally acquired images of actual applicators, the residual 2D registration error was less than 1.8 mm for each image pair, corresponding to about 1 mm positioning accuracy at isocenter, with a total computation time of less than 1.5 min on a 1 GHz processor. Conclusions: This work describes a novel, accurate, fast, and completely automatic method to localize radio-opaque applicators of arbitrary shape from measured 2D x-ray projections. The results demonstrate {approx}1 mm accuracy while compared against the measured applicator projections. No lateral film is needed. By localizing the applicator internal structure as well as radioactive sources, the effect of intra-applicator and interapplicator attenuation can be included in the resultant dose calculations. Further validation tests using clinically acquired tandem and colpostats images will be performed for the accurate and robust applicator/sources localization in ICB patients.« less

Soft Real-Time PID Control on a VME Computer

NASA Technical Reports Server (NTRS)

Karayan, Vahag; Sander, Stanley; Cageao, Richard

2007-01-01

microPID (uPID) is a computer program for real-time proportional + integral + derivative (PID) control of a translation stage in a Fourier-transform ultraviolet spectrometer. microPID implements a PID control loop over a position profile at sampling rate of 8 kHz (sampling period 125microseconds). The software runs in a strippeddown Linux operating system on a VersaModule Eurocard (VME) computer operating in real-time priority queue using an embedded controller, a 16-bit digital-to-analog converter (D/A) board, and a laser-positioning board (LPB). microPID consists of three main parts: (1) VME device-driver routines, (2) software that administers a custom protocol for serial communication with a control computer, and (3) a loop section that obtains the current position from an LPB-driver routine, calculates the ideal position from the profile, and calculates a new voltage command by use of an embedded PID routine all within each sampling period. The voltage command is sent to the D/A board to control the stage. microPID uses special kernel headers to obtain microsecond timing resolution. Inasmuch as microPID implements a single-threaded process and all other processes are disabled, the Linux operating system acts as a soft real-time system.

Theoretical and experimental studies of the Nd3+ 4f3<-->4f25d transitions in monoclinic Nd:BaY2F8 crystal

NASA Astrophysics Data System (ADS)

Collombet, Annabelle; Guyot, Yannick; Joubert, Marie-France; Margerie, Jean; Moncorgé, Richard; Tkachuk, Alexandra

2004-11-01

Experimental spectroscopic results related to Nd3+-doped BaY2F8, are presented that include vacuum-ultraviolet ground-state absorption and excitation spectra as well as polarized emission and excited-state absorption spectra recorded in the near-ultraviolet spectral range at room and low temperatures. Calculations were performed to determine the positions of the 4f25d sublevels and the intensities and polarizations of the 4f3<-->4f25d optical transitions of the Nd3+ ions in the C2 symmetry sites of the biaxial host crystal. The simulated spectra agree well with the experimental spectra; in particular, the model that was used successfully reproduced the differences between the polarized spectra on one hand and between the spectra recorded at low and room temperatures on the other hand.

Toward real-time endoscopically-guided robotic navigation based on a 3D virtual surgical field model

NASA Astrophysics Data System (ADS)

Gong, Yuanzheng; Hu, Danying; Hannaford, Blake; Seibel, Eric J.

2015-03-01

The challenge is to accurately guide the surgical tool within the three-dimensional (3D) surgical field for roboticallyassisted operations such as tumor margin removal from a debulked brain tumor cavity. The proposed technique is 3D image-guided surgical navigation based on matching intraoperative video frames to a 3D virtual model of the surgical field. A small laser-scanning endoscopic camera was attached to a mock minimally-invasive surgical tool that was manipulated toward a region of interest (residual tumor) within a phantom of a debulked brain tumor. Video frames from the endoscope provided features that were matched to the 3D virtual model, which were reconstructed earlier by raster scanning over the surgical field. Camera pose (position and orientation) is recovered by implementing a constrained bundle adjustment algorithm. Navigational error during the approach to fluorescence target (residual tumor) is determined by comparing the calculated camera pose to the measured camera pose using a micro-positioning stage. From these preliminary results, computation efficiency of the algorithm in MATLAB code is near real-time (2.5 sec for each estimation of pose), which can be improved by implementation in C++. Error analysis produced 3-mm distance error and 2.5 degree of orientation error on average. The sources of these errors come from 1) inaccuracy of the 3D virtual model, generated on a calibrated RAVEN robotic platform with stereo tracking; 2) inaccuracy of endoscope intrinsic parameters, such as focal length; and 3) any endoscopic image distortion from scanning irregularities. This work demonstrates feasibility of micro-camera 3D guidance of a robotic surgical tool.

Pressure dependence of electron density distribution and d-p-π hybridization in titanate perovskite ferroelectrics

NASA Astrophysics Data System (ADS)

Yamanaka, Takamitsu; Nakamoto, Yuki; Ahart, Muhtar; Mao, Ho-kwang

2018-04-01

Electron density distributions of PbTi O3 , BaTi O3 , and SrTi O3 were determined by synchrotron x-ray powder diffraction up to 55 GPa at 300 K and ab initio quantum chemical molecular orbital (MO) calculations, together with a combination of maximum entropy method calculations. The intensity profiles of Bragg peaks reveal split atoms in both ferroelectric PbTi O3 and BaTi O3 , reflecting the two possible positions occupied by the Ti atom. The experimentally obtained atomic structure factor was used for the determination of the deformation in electron density and the d-p-π hybridization between dx z (and dy z) of Ti and px (and py) of O in the Ti-O bond. Ab initio MO calculations proved the change of the molecular orbital coupling and of Mulliken charges with a structure transformation. The Mulliken charge of Ti in the Ti O6 octahedron increased in the ionicity with increasing pressure in the cubic phase. The bonding nature is changed with a decrease in the hybridization of the Ti-O bond and the localization of the electron density with increasing pressure. The hybridization decreases with pressure and disappears in the cubic paraelectric phase, which has a much more localized electron density distribution.

In-Beam Gamma-ray Spectroscopy in the sdpf 37Ar Nucleus

NASA Astrophysics Data System (ADS)

Silveira, M. A. G.; Medina, N. H.; Seale, W. A.; Ribas, R. V.; de Oliveira, J. R. B.; Zilio, S.; Lenzi, S. M.; Napoli, D. R.; Marginean, N.; Vedova, F. Della; Farnea, E.; Ionescu-Bujor, M.; Iordachescu, A.

2007-10-01

The nucleus 37Ar has been studied with γ-ray spectroscopy in the 24Mg(16O,2pn) reaction at a beam energy of 70 MeV. Twenty two new excited states up to an excitation energy of 13 MeV have been observed. We compare the first negative and positive parity yrast states with large-scale-shell-model calculations using the Antoine code and the SDPF interaction, considering the excitation of the 1d5/2,2s1/2 and 1d3/2 nucleons to 1f7/2 and 2p3/2 in the sdpf valence space.

Massively parallel implementation of 3D-RISM calculation with volumetric 3D-FFT.

PubMed

Maruyama, Yutaka; Yoshida, Norio; Tadano, Hiroto; Takahashi, Daisuke; Sato, Mitsuhisa; Hirata, Fumio

2014-07-05

A new three-dimensional reference interaction site model (3D-RISM) program for massively parallel machines combined with the volumetric 3D fast Fourier transform (3D-FFT) was developed, and tested on the RIKEN K supercomputer. The ordinary parallel 3D-RISM program has a limitation on the number of parallelizations because of the limitations of the slab-type 3D-FFT. The volumetric 3D-FFT relieves this limitation drastically. We tested the 3D-RISM calculation on the large and fine calculation cell (2048(3) grid points) on 16,384 nodes, each having eight CPU cores. The new 3D-RISM program achieved excellent scalability to the parallelization, running on the RIKEN K supercomputer. As a benchmark application, we employed the program, combined with molecular dynamics simulation, to analyze the oligomerization process of chymotrypsin Inhibitor 2 mutant. The results demonstrate that the massive parallel 3D-RISM program is effective to analyze the hydration properties of the large biomolecular systems. Copyright © 2014 Wiley Periodicals, Inc.

Three-dimensional displacement measurement of image point by point-diffraction interferometry

NASA Astrophysics Data System (ADS)

He, Xiao; Chen, Lingfeng; Meng, Xiaojie; Yu, Lei

2018-01-01

This paper presents a method for measuring the three-dimensional (3-D) displacement of an image point based on point-diffraction interferometry. An object Point-light-source (PLS) interferes with a fixed PLS and its interferograms are captured by an exit pupil. When the image point of the object PLS is slightly shifted to a new position, the wavefront of the image PLS changes. And its interferograms also change. Processing these figures (captured before and after the movement), the wavefront difference of the image PLS can be obtained and it contains the information of three-dimensional (3-D) displacement of the image PLS. However, the information of its three-dimensional (3-D) displacement cannot be calculated until the distance between the image PLS and the exit pupil is calibrated. Therefore, we use a plane-parallel-plate with a known refractive index and thickness to determine this distance, which is based on the Snell's law for small angle of incidence. Thus, since the distance between the exit pupil and the image PLS is a known quantity, the 3-D displacement of the image PLS can be simultaneously calculated through two interference measurements. Preliminary experimental results indicate that its relative error is below 0.3%. With the ability to accurately locate an image point (whatever it is real or virtual), a fiber point-light-source can act as the reticle by itself in optical measurement.

Evaluation of antituberculosis activity and DFT study on dipyrromethane-derived hydrazone derivatives

NASA Astrophysics Data System (ADS)

Rawat, Poonam; Singh, R. N.; Niranjan, Priydarshni; Ranjan, Alok; Holguín, Norma Rosario Flores

2017-12-01

This paper evaluates the anti-tubercular activity of dipyrromethane-derived hydrazones derivatives (3a-d) against strain of Mycobacterium tuberculosis H37Rv. The newly synthesized compounds have been obtained in good yield based on the condensation of aromatic aldehyde derivatives with pyrrole hydrazone in presence of catalyst and well characterized with spectroscopic methods (1H, 13C NMR, Mass spectrometry) and elemental analysis. The singlet observed in the experimental 1H and 13C NMR spectra in the range of 5.3-5.7 ppm and 30-33.86 ppm, respectively, indicating that two pyrrole units are joined at meso position. The electronic transitions observed in the experimental spectra are n→π* and π →π* in nature. Experimental and theoretical findings corroborate well with each other. The substitution of acceptor group (-NO2) at ortho- and meta-positions of benzene ring, present at meso-position of dipyrromethane is responsible for variation in β0 values. The calculated NLO of (3a-d) are much greater than those of p-nitroaniline (PNA). The solvent induced effects on the non-linear optical properties were studied and found to enhance NLO properties of the molecules as dielectric constants of the solvents increases. On the basis of results it is anticipated that these dipyrromethanes will be useful for both antimicrobial and non-linear optical (NLO) applications. With the help of Microplate Alamar Blue assay (MABA) method all (3a-d) compounds were screened for their anti-tubercular activity and found that 3b and 3d have higher inhibitory activity against strain of M. tuberculosis H37Rv.

A novel semi-robotized device for high-precision 18F-FDG-guided breast cancer biopsy.

PubMed

Hellingman, D; Teixeira, S C; Donswijk, M L; Rijkhorst, E J; Moliner, L; Alamo, J; Loo, C E; Valdés Olmos, R A; Stokkel, M P M

To assess the 3D geometric sampling accuracy of a new PET-guided system for breast cancer biopsy (BCB) from areas within the tumour with high 18 F-FDG uptake. In the context of the European Union project MammoCare, a prototype semi-robotic stereotactic prototype BCB-device was incorporated into a dedicated high resolution PET-detector for breast imaging. The system consists of 2 stacked rings, each containing 12 plane detectors, forming a dodecagon with a 186mm aperture for 3D reconstruction (1mm 3 voxel). A vacuum-assisted biopsy needle attached to a robot-controlled arm was used. To test the accuracy of needle placement, the needle tip was labelled with 18 F-FDG and positioned at 78 target coordinates distributed over a 35mm×24mm×28mm volume within the PET-detector field-of-view. At each position images were acquired from which the needle positioning accuracy was calculated. Additionally, phantom-based biopsy proofs, as well as MammoCare images of 5 breast cancer patients, were evaluated for the 3D automated locating of 18 F-FDG uptake areas within the tumour. Needle positioning tests revealed an average accuracy of 0.5mm (range 0-1mm), 0.6mm (range 0-2mm), and 0.4mm (range 0-2mm) for the x/y/z-axes, respectively. Furthermore, the MammoCare system was able to visualize and locate small (<10mm) regions with high 18 F-FDG uptake within the tumour suitable for PET-guided biopsy after being located by the 3D automated application. Accuracy testing demonstrated high-precision of this semi-automatic 3D PET-guided system for breast cancer core needle biopsy. Its clinical feasibility evaluation in breast cancer patients scheduled for neo-adjuvant chemotherapy will follow. Copyright © 2016 Elsevier España, S.L.U. y SEMNIM. All rights reserved.

Study of the high pressure effect on nanoparticles GdVO4: Eu3+ optical properties

NASA Astrophysics Data System (ADS)

Jovanić, B. R.; Bettinelli, M.; Piccinelli, F.; Radenković, B.; Despotović-Zrakić, M.; Bogdanović, Z.

2015-07-01

This study considers the effects of hydrostatic pressure on the line position and fluorescence lifetime τ for 5D0 → 7F2 transitions in GdVO4: Eu3+ nanocrystals. The results indicate that the pressure induced the red shift toward longer wavelengths for all the considered lines with different rate. The fluorescence lifetime τ nonlinearly decreases with pressure in the considered pressure range. High pressure induced the fluorescence lifetime τ that can be explained with a simple theoretical model. The measured line position and τ are in a satisfactory agreement with the theoretical calculations.

Polarization Dependent Bulk-sensitive Valence Band Photoemission Spectroscopy and Density Functional Theory Calculations: Part I. 3d Transition Metals

NASA Astrophysics Data System (ADS)

Ueda, Shigenori; Hamada, Ikutaro

2017-12-01

The X-ray polarization dependent valence band HAXPES spectra of 3d transition metals (TMs) of Ti-Zn were measured to investigate the orbital resolved electronic structures by utilizing that the fact the photoionization cross-section of the atomic orbitals strongly depends on the experimental geometry. We have calculated the HAXPES spectra, which correspond to the cross-section weighted densities of states (CSW-DOSs), where the DOSs were obtained by the density functional theory calculations, and we have determined the relative photoionization cross-sections of the 4s and 4p orbitals to the 3d orbital in the 3d TMs. The experimentally obtained bulk-sensitive 3d and 4s DOSs were good agreement with the calculated DOSs in Ti, V, Cr, and Cu. In contrast, the deviations between the experimental and calculated 3d DOSs for Mn, Fe, Co, Ni were found, suggesting that the electron correlation plays an important role in the electronic structures for these materials.

Craniocaudal Safety Margin Calculation Based on Interfractional Changes in Tumor Motion in Lung SBRT Assessed With an EPID in Cine Mode

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ueda, Yoshihiro, E-mail: ueda-yo@mc.pref.osaka.jp; Miyazaki, Masayoshi; Nishiyama, Kinji

2012-07-01

Purpose: To evaluate setup error and interfractional changes in tumor motion magnitude using an electric portal imaging device in cine mode (EPID cine) during the course of stereotactic body radiation therapy (SBRT) for non-small-cell lung cancer (NSCLC) and to calculate margins to compensate for these variations. Materials and Methods: Subjects were 28 patients with Stage I NSCLC who underwent SBRT. Respiratory-correlated four-dimensional computed tomography (4D-CT) at simulation was binned into 10 respiratory phases, which provided average intensity projection CT data sets (AIP). On 4D-CT, peak-to-peak motion of the tumor (M-4DCT) in the craniocaudal direction was assessed and the tumor centermore » (mean tumor position [MTP]) of the AIP (MTP-4DCT) was determined. At treatment, the tumor on cone beam CT was registered to that on AIP for patient setup. During three sessions of irradiation, peak-to-peak motion of the tumor (M-cine) and the mean tumor position (MTP-cine) were obtained using EPID cine and in-house software. Based on changes in tumor motion magnitude ( Increment M) and patient setup error ( Increment MTP), defined as differences between M-4DCT and M-cine and between MTP-4DCT and MTP-cine, a margin to compensate for these variations was calculated with Stroom's formula. Results: The means ({+-}standard deviation: SD) of M-4DCT and M-cine were 3.1 ({+-}3.4) and 4.0 ({+-}3.6) mm, respectively. The means ({+-}SD) of Increment M and Increment MTP were 0.9 ({+-}1.3) and 0.2 ({+-}2.4) mm, respectively. Internal target volume-planning target volume (ITV-PTV) margins to compensate for Increment M, Increment MTP, and both combined were 3.7, 5.2, and 6.4 mm, respectively. Conclusion: EPID cine is a useful modality for assessing interfractional variations of tumor motion. The ITV-PTV margins to compensate for these variations can be calculated.« less

3-D Digitization of Stereoscopic Jet-in-Crossflow Vortex Structure Images via Augmented Reality

NASA Astrophysics Data System (ADS)

Sigurdson, Lorenz; Strand, Christopher; Watson, Graeme; Nault, Joshua; Tucker, Ryan

2006-11-01

Stereoscopic images of smoke-laden vortex flows have proven useful for understanding the topology of the embedded 3-D vortex structures. Images from two cameras allow a perception of the 3-D structure via the use of red/blue eye glasses. The human brain has an astonishing capacity to calculate and present to the observer the complex turbulent smoke volume. We have developed a technique whereby a virtual cursor is introduced to the perception, which creates an ``augmented reality.'' The perceived position of this cursor in the 3-D field can be precisely controlled by the observer. It can be brought near a characteristic vortex structure in order to digitally estimate the spatial coordinates of that feature. A calibration procedure accounts for camera positioning. Vortex tubes can be traced and recorded for later or real time supersposition of tube skeleton models. These models can be readily digitally obtained for display in graphics systems to allow complete exploration from any location or perspective. A unique feature of this technology is the use of the human brain to naturally perform the difficult computation of the shape of the translucent smoke volume. Examples are given of application to low velocity ratio and Reynolds number elevated jets-in-crossflow.

Mapping 3D breast lesions from full-field digital mammograms using subject-specific finite element models

NASA Astrophysics Data System (ADS)

García, E.; Oliver, A.; Diaz, O.; Diez, Y.; Gubern-Mérida, A.; Martí, R.; Martí, J.

2017-03-01

Patient-specific finite element (FE) models of the breast have received increasing attention due to the potential capability of fusing images from different modalities. During the Magnetic Resonance Imaging (MRI) to X-ray mammography registration procedure, the FE model is compressed mimicking the mammographic acquisition. Subsequently, suspicious lesions in the MRI volume can be projected into the 2D mammographic space. However, most registration algorithms do not provide the reverse information, avoiding to obtain the 3D geometrical information from the lesions localized in the mammograms. In this work we introduce a fast method to localize the 3D position of the lesion within the MRI, using both cranio-caudal (CC) and medio-lateral oblique (MLO) mammographic projections, indexing the tetrahedral elements of the biomechanical model by means of an uniform grid. For each marked lesion in the Full-Field Digital Mammogram (FFDM), the X-ray path from source to the marker is calculated. Barycentric coordinates are computed in the tetrahedrons traversed by the ray. The list of elements and coordinates allows to localize two curves within the MRI and the closest point between both curves is taken as the 3D position of the lesion. The registration errors obtained in the mammographic space are 9.89 +/- 3.72 mm in CC- and 8.04 +/- 4.68 mm in MLO-projection and the error in the 3D MRI space is equal to 10.29 +/- 3.99 mm. Regarding the uniform grid, it is computed spending between 0.1 and 0.7 seconds. The average time spent to compute the 3D location of a lesion is about 8 ms.

Working group session report: Neutron beam line shielding.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Russell, G. J.; Ikedo, Y.

2001-01-01

We have examined the differences between a 2-D model and a 3-D model for designing the beam-line shield for the HIPPO instrument at the Lujan Center at the Los Alamos National Laboratory. We have calculated the total (neutron and gamma ray) dose equivalent rate coming out of the personal access ports from the HIPPO instrument experiment cave. In order to answer this question, we have investigated two possible worst-case scenarios: (a) failure of the T{sub 0}-chopper and no sample at the sample position; and (b) failure of the T{sub 0}-chopper with a thick sample (a piece of Inconel-718, 10 cmmore » diam by 30 cm long) at the sample position.« less

Conformational analysis, X-ray crystallographic, FT-IR, FT-Raman, DFT, MEP and molecular docking studies on 1-(1-(3-methoxyphenyl) ethylidene) thiosemicarbazide

NASA Astrophysics Data System (ADS)

Saravanan, R. R.; Seshadri, S.; Gunasekaran, S.; Mendoza-Meroño, R.; Garcia-Granda, S.

2015-03-01

Conformational analysis, X-ray crystallographic, FT-IR, FT-Raman, DFT, MEP and molecular docking studies on 1-(1-(3-methoxyphenyl) ethylidene) thiosemicarbazide (MPET) are investigated. From conformational analysis the examination of the positions of a molecule taken and the energy changes is observed. The docking studies of the ligand MPET with target protein showed that this is a good molecule which docks well with target related to HMG-CoA. Hence MPET can be considered for developing into a potent anti-cholesterol drug. MEP assists in optimization of electrostatic interactions between the protein and the ligand. The MEP surface displays the molecular shape, size and electrostatic potential values. The optimized geometry of the compound was calculated from the DFT-B3LYP gradient calculations employing 6-31G (d, p) basis set and calculated vibrational frequencies are evaluated via comparison with experimental values.

Material dependence of 2H(d,p)3H cross section at the very low energies

NASA Astrophysics Data System (ADS)

Kılıç, Ali İhsan; Czerski, Konrad; Kuştan-Kılıç, Fadime; Targosz-Sleczka, Natalia; Weissbach, Daniel; Huke, Armin; Ruprecht, Götz

2017-09-01

Calculations of the material dependence of 2H(d,p)3H cross section and neutron-to-proton branching ratio of d+d reactions have been performed including a concept of the 0+ threshold single particle resonance. The resonance has been assumed to explain the enhanced electron screening effect observed in the d+d reaction for different metallic targets. Here, we have included interference effects between the flat and resonance part of the cross section, which allowed us to enlighten observed suppression of the neutron channel in some metals such as Sr and Li. Since the position of the resonance depends on the screening energy that strongly depends on the local electron density. The resonance width, observed for the d+d reactions in the very hygroscopic metals (Sr and Li) and therefore probably contaminated by oxides, should be much larger than for other metals. Thus, the interference term of the cross section depending on the total resonance width provides the material dependences.

Electron-position momentum distribution measurements of high-T c superconductors and related systems

NASA Astrophysics Data System (ADS)

Wachs, A. L.; Turchi, P. E. A.; Howell, R. H.; Jean, Y. C.; Fluss, M. J.; West, R. N.; Kaiser, J. H.; Rayner, S.; Haghighi, H.; Merkle, K. L.; Revcolevschi, A.; Wang, Z. Z.

1989-12-01

We discuss our measurements of the 2D-angular correlation of positron annihilation radiation (ACAR) in La 2CuO 4, YBa 2Cu 3O 7 (YBCO), and NiO. The measurements for NiO are the first such 2D-ACAR measurements; the YBCO results are of a higher statistical quality than previously reported in the literature. The data are compared with complementary theoretical calculations and with each other. We discuss the implication of our analysis for ACAR studies of similar and related systems.

Design and implementation of a 3D-MR/CT geometric image distortion phantom/analysis system for stereotactic radiosurgery.

PubMed

Damyanovich, A Z; Rieker, M; Zhang, B; Bissonnette, J-P; Jaffray, D A

2018-03-27

The design, construction and application of a multimodality, 3D magnetic resonance/computed tomography (MR/CT) image distortion phantom and analysis system for stereotactic radiosurgery (SRS) is presented. The phantom is characterized by (1) a 1 × 1 × 1 (cm) 3 MRI/CT-visible 3D-Cartesian grid; (2) 2002 grid vertices that are 3D-intersections of MR-/CT-visible 'lines' in all three orthogonal planes; (3) a 3D-grid that is MR-signal positive/CT-signal negative; (4) a vertex distribution sufficiently 'dense' to characterize geometrical parameters properly, and (5) a grid/vertex resolution consistent with SRS localization accuracy. When positioned correctly, successive 3D-vertex planes along any orthogonal axis of the phantom appear as 1 × 1 (cm) 2 -2D grids, whereas between vertex planes, images are defined by 1 × 1 (cm) 2 -2D arrays of signal points. Image distortion is evaluated using a centroid algorithm that automatically identifies the center of each 3D-intersection and then calculates the deviations dx, dy, dz and dr for each vertex point; the results are presented as a color-coded 2D or 3D distribution of deviations. The phantom components and 3D-grid are machined to sub-millimeter accuracy, making the device uniquely suited to SRS applications; as such, we present it here in a form adapted for use with a Leksell stereotactic frame. Imaging reproducibility was assessed via repeated phantom imaging across ten back-to-back scans; 80%-90% of the differences in vertex deviations dx, dy, dz and dr between successive 3 T MRI scans were found to be  ⩽0.05 mm for both axial and coronal acquisitions, and over  >95% of the differences were observed to be  ⩽0.05 mm for repeated CT scans, clearly demonstrating excellent reproducibility. Applications of the 3D-phantom/analysis system are presented, using a 32-month time-course assessment of image distortion/gradient stability and statistical control chart for 1.5 T and 3 T GE TwinSpeed MRI systems.

Design and implementation of a 3D-MR/CT geometric image distortion phantom/analysis system for stereotactic radiosurgery

NASA Astrophysics Data System (ADS)

Damyanovich, A. Z.; Rieker, M.; Zhang, B.; Bissonnette, J.-P.; Jaffray, D. A.

2018-04-01

The design, construction and application of a multimodality, 3D magnetic resonance/computed tomography (MR/CT) image distortion phantom and analysis system for stereotactic radiosurgery (SRS) is presented. The phantom is characterized by (1) a 1 × 1 × 1 (cm)3 MRI/CT-visible 3D-Cartesian grid; (2) 2002 grid vertices that are 3D-intersections of MR-/CT-visible ‘lines’ in all three orthogonal planes; (3) a 3D-grid that is MR-signal positive/CT-signal negative; (4) a vertex distribution sufficiently ‘dense’ to characterize geometrical parameters properly, and (5) a grid/vertex resolution consistent with SRS localization accuracy. When positioned correctly, successive 3D-vertex planes along any orthogonal axis of the phantom appear as 1 × 1 (cm)2-2D grids, whereas between vertex planes, images are defined by 1 × 1 (cm)2-2D arrays of signal points. Image distortion is evaluated using a centroid algorithm that automatically identifies the center of each 3D-intersection and then calculates the deviations dx, dy, dz and dr for each vertex point; the results are presented as a color-coded 2D or 3D distribution of deviations. The phantom components and 3D-grid are machined to sub-millimeter accuracy, making the device uniquely suited to SRS applications; as such, we present it here in a form adapted for use with a Leksell stereotactic frame. Imaging reproducibility was assessed via repeated phantom imaging across ten back-to-back scans; 80%–90% of the differences in vertex deviations dx, dy, dz and dr between successive 3 T MRI scans were found to be  ⩽0.05 mm for both axial and coronal acquisitions, and over  >95% of the differences were observed to be  ⩽0.05 mm for repeated CT scans, clearly demonstrating excellent reproducibility. Applications of the 3D-phantom/analysis system are presented, using a 32-month time-course assessment of image distortion/gradient stability and statistical control chart for 1.5 T and 3 T GE TwinSpeed MRI systems.

Estimating the coordinates of pillars and posts in the parking lots for intelligent parking assist system

NASA Astrophysics Data System (ADS)

Choi, Jae Hyung; Kuk, Jung Gap; Kim, Young Il; Cho, Nam Ik

2012-01-01

This paper proposes an algorithm for the detection of pillars or posts in the video captured by a single camera implemented on the fore side of a room mirror in a car. The main purpose of this algorithm is to complement the weakness of current ultrasonic parking assist system, which does not well find the exact position of pillars or does not recognize narrow posts. The proposed algorithm is consisted of three steps: straight line detection, line tracking, and the estimation of 3D position of pillars. In the first step, the strong lines are found by the Hough transform. Second step is the combination of detection and tracking, and the third is the calculation of 3D position of the line by the analysis of trajectory of relative positions and the parameters of camera. Experiments on synthetic and real images show that the proposed method successfully locates and tracks the position of pillars, which helps the ultrasonic system to correctly locate the edges of pillars. It is believed that the proposed algorithm can also be employed as a basic element for vision based autonomous driving system.

Evaluation of 3D Gamma index calculation implemented in two commercial dosimetry systems

NASA Astrophysics Data System (ADS)

Xing, Aitang; Arumugam, Sankar; Deshpande, Shrikant; George, Armia; Vial, Philip; Holloway, Lois; Goozee, Gary

2015-01-01

3D Gamma index is one of the metrics which have been widely used for clinical routine patient specific quality assurance for IMRT, Tomotherapy and VMAT. The algorithms for calculating the 3D Gamma index using global and local methods implemented in two software tools: PTW- VeriSoft® as a part of OCTIVIUS 4D dosimeter systems and 3DVHTM from Sun Nuclear were assessed. The Gamma index calculated by the two systems was compared with manual calculated for one data set. The Gamma pass rate calculated by the two systems was compared using 3%/3mm, 2%/2mm, 3%/2mm and 2%/3mm for two additional data sets. The Gamma indexes calculated by the two systems were accurate, but Gamma pass rates calculated by the two software tools for same data set with the same dose threshold were different due to the different interpolation of raw dose data by the two systems and different implementation of Gamma index calculation and other modules in the two software tools. The mean difference was -1.3%±3.38 (1SD) with a maximum difference of 11.7%.

Theoretical insights into the origin of magnetic exchange and magnetic anisotropy in {Re(IV)-M(II)} (M = Mn, Fe, Co, Ni and Cu) single chain magnets.

PubMed

Singh, Saurabh Kumar; Vignesh, Kuduva R; Archana, Velloth; Rajaraman, Gopalan

2016-05-10

Density functional calculations have been performed on a series of {Re(IV)-M(II)} (M = Mn(), Fe(), Co(), Ni(), Cu()) complexes to compute the magnetic exchange interaction between the Re(IV) and M(II) ions, and understand the mechanism of magnetic coupling in this series. DFT calculations yield J values of -5.54 cm(-1), +0.44 cm(-1), +10.5 cm(-1), +4.54 cm(-1) and +19 cm(-1) for complexes respectively, and these estimates are in general agreement with the experimental reports. Using molecular orbital (MO) and overlap integral analysis, we have established a mechanism of coupling for a {3d-5d} pair and the proposed mechanism rationalises both the sign and the magnitude of J values observed in this series. Our proposed mechanism of coupling has five contributing factors: (i) (Re)dyz-dyz(3d) overlap, (ii) (Re)dxz-dxz(3d) overlap, (iii) (Re)dxy-dxy(3d) overlap, (iv) (Re)eg-t2g(3d) overlaps and (v) (Re)eg-eg(3d) overlaps. Here, the first two terms are found to contribute to the antiferromagnetic part of the exchange, while the other three contribute to the ferromagnetic part. The last two terms correspond to the cross-interactions and also contribute to the ferromagnetic part of the exchange. A record high ferromagnetic J value observed for the {Re(IV)-Cu(II)} pair in complex is found to be due to a significant cross interaction between the dz(2) orbital of the Re(IV) ion and the dx(2)-y(2) orbital of the Cu(ii) ion. Magneto-structural correlations are developed for Re-C and M-N bond lengths and Re-C-N and M-N-C bond angles. Among the developed correlations, the M-N-C bond angle is found to be the most sensitive parameter which influences the sign and strength of J values in this series. The J values are found to be more positive (or less negative) as the angle increases, indicating stronger ferromagnetic coupling at linear M-N-C angles. Apart from the magnetic exchange interaction, we have also estimated the magnetic anisotropy of [ReCl4(CN)2](2-) and [(DMF)4(CN)M(II)(CN)] (M(II)-Fe(II), Co(II) and Ni(II)) units using the state-of-the-art ab initio CASSCF/PT2/RASSI-SO/SINGLE_ANISO approach. The calculated D and E values for these building units are found to be in agreement with the available experimental results. Particularly a large positive D computed for the [ReCl4(CN)2](2-) unit was found to arise from dxz/dyz → dxy excitations corresponding to the low-lying doublet states. Similarly, a very large positive D value computed for Fe(II) and Co(II) units are also rationalised based on the corresponding ground state electronic configurations computed. The non-collinearity of the Re(IV) ion and the M(II) ion axial anisotropy (DZZ) axis are found to diminish the anisotropy of the building unit, leading to the observation of moderate relaxation barriers for these molecules.

Probing the electronic structure of β,β‧-fused quinoxalino porphyrins and tetraazaanthracene-bridged bis-porphyrins with resonance Raman spectroscopy and density functional theory

NASA Astrophysics Data System (ADS)

Elliott, Anastasia B. S.; Gordon, Keith C.; Khoury, Tony; Crossley, Maxwell J.

2012-12-01

A number of π-extended porphyrins and bis-porphyrins were characterised by resonance Raman spectroscopy and density functional theory (DFT) calculations, using both B3LYP and CAM-B3LYP functionals. Single porphyrin species, incorporating a β,β'-fused quinoxalino unit, and tetraazaanthracene-bridged bis-porphyrins were investigated. Geometry optimisation predicted all species were planar with respect to the porphyrin core(s). Comparison of experimental with simulated vibrational spectra, obtained via DFT calculations [B3LYP/6-31G(d)], verified the modelling; demonstrated by a mean absolute deviation (MAD) between experimental and calculated band positions of less than 10 cm-1. Simulated electronic transitions obtained via time-dependent DFT [TD-DFT, B3LYP and CAM-B3LYP/6-31G(d)] lay within 0.4 eV of experimental bands and calculations showed perturbation of the frontier molecular orbitals (FMOs) following substitution of the porphyrin core. The nature of transitions that were investigated experimentally via resonance Raman enhancement showed consistency with the character of calculated transitions. A wavepacket analysis of the resonance Raman intensities provided electronic parameters, such as reorganisation energy, as well as normal mode displacements (Δi) that were also consistent with the nature of the specific vibrational modes and probed optical transitions. The largest vibrational reorganisation value obtained was for the Bsh band of compound (1). This result is consistent with the greater electron density shift of the transition found from DFT and resonance Raman and also the less symmetrical nature of (1).

Development and application of a ray-tracing code integrating with 3D equilibrium mapping in LHD ECH experiments

NASA Astrophysics Data System (ADS)

Tsujimura, T., Ii; Kubo, S.; Takahashi, H.; Makino, R.; Seki, R.; Yoshimura, Y.; Igami, H.; Shimozuma, T.; Ida, K.; Suzuki, C.; Emoto, M.; Yokoyama, M.; Kobayashi, T.; Moon, C.; Nagaoka, K.; Osakabe, M.; Kobayashi, S.; Ito, S.; Mizuno, Y.; Okada, K.; Ejiri, A.; Mutoh, T.

2015-11-01

The central electron temperature has successfully reached up to 7.5 keV in large helical device (LHD) plasmas with a central high-ion temperature of 5 keV and a central electron density of 1.3× {{10}19} m-3. This result was obtained by heating with a newly-installed 154 GHz gyrotron and also the optimisation of injection geometry in electron cyclotron heating (ECH). The optimisation was carried out by using the ray-tracing code ‘LHDGauss’, which was upgraded to include the rapid post-processing three-dimensional (3D) equilibrium mapping obtained from experiments. For ray-tracing calculations, LHDGauss can automatically read the relevant data registered in the LHD database after a discharge, such as ECH injection settings (e.g. Gaussian beam parameters, target positions, polarisation and ECH power) and Thomson scattering diagnostic data along with the 3D equilibrium mapping data. The equilibrium map of the electron density and temperature profiles are then extrapolated into the region outside the last closed flux surface. Mode purity, or the ratio between the ordinary mode and the extraordinary mode, is obtained by calculating the 1D full-wave equation along the direction of the rays from the antenna to the absorption target point. Using the virtual magnetic flux surfaces, the effects of the modelled density profiles and the magnetic shear at the peripheral region with a given polarisation are taken into account. Power deposition profiles calculated for each Thomson scattering measurement timing are registered in the LHD database. The adjustment of the injection settings for the desired deposition profile from the feedback provided on a shot-by-shot basis resulted in an effective experimental procedure.

[Phytoplankton productivity and its influencing factors in Dianshan Lake].

PubMed

Wang, Yi-pin; Zhang, Wei-yan; Xu, Chun-yan; Hu, Xue-qin; Tong, Yan; You, Wen-hui

2011-05-01

To understand the relationship between the spatial-temporal variations of phytoplankton primary productivity and its environmental factors in Dianshan Lake, monthly survey was carried out from April, 2009 to March, 2010, with the method of white and black bottles. The result shows that seasonal variation of primary productivity (calculated according to carbon, following the same) is summer [0.95 g x (m3 x d)(-1)] > winter [0.83 g x (m3 x d)(-1)] > spring [0.77 g x (m3 x d)(-1)] > autumn [0.62 g x (m3 x d)(-1). From the flat distribution, primary productivity is higher in northern and southern parts than that in east and west, with no significant differences in each point (p > 0.05). From the vertical distribution, phytoplankton light availability is an important limiting factor. Primary production of 0. 3 m underwater is higher than that of 0.5 m. However, primary production of 0.3 m level in summer is lower because of light inhibition. Seasonal changes in primary productivity may be due to phytoplankton community structure and replacement of the dominant species. There are significantly positive correlation between Chlorophyll a (Chl-a) and phytoplankton density with primary productivity (p < 0.01), and Chl-a has better correlation with primary productivity. Phytoplankton biomass shows a positive reaction to its productivity and may preliminary provide a reference for the number of phytoplankton.

Dependence of the Peak Fluxes of Solar Energetic Particles on CME 3D Parameters from STEREO and SOHO

DOE Office of Scientific and Technical Information (OSTI.GOV)

Park, Jinhye; Moon, Y.-J.; Lee, Harim, E-mail: jinhye@khu.ac.kr

We investigate the relationships between the peak fluxes of 18 solar energetic particle (SEP) events and associated coronal mass ejection (CME) 3D parameters (speed, angular width, and separation angle) obtained from SOHO , and STEREO-A / B for the period from 2010 August to 2013 June. We apply the STEREO CME Analysis Tool (StereoCAT) to the SEP-associated CMEs to obtain 3D speeds and 3D angular widths. The separation angles are determined as the longitudinal angles between flaring regions and magnetic footpoints of the spacecraft, which are calculated by the assumption of a Parker spiral field. The main results are asmore » follows. (1) We find that the dependence of the SEP peak fluxes on CME 3D speed from multiple spacecraft is similar to that on CME 2D speed. (2) There is a positive correlation between SEP peak flux and 3D angular width from multiple spacecraft, which is much more evident than the relationship between SEP peak flux and 2D angular width. (3) There is a noticeable anti-correlation ( r = −0.62) between SEP peak flux and separation angle. (4) The multiple-regression method between SEP peak fluxes and CME 3D parameters shows that the longitudinal separation angle is the most important parameter, and the CME 3D speed is secondary on SEP peak flux.« less

[The efficiency of the application of the modern computed technologies in the clinical practice and the prospects for the further use of the biomechanical 3D-models in forensic medicine].

PubMed

Makarov, I Yu; Svetlakov, A V; Sotin, A V; Shigeev, S V; Gusarov, A A; Smirenin, S A; Emelin, V V; Stragis, V B; Fetisov, V A

2018-01-01

To-day, the computer-assisted 3D-technologies for the mathematical simulation of the engineering facilities are extensively used for the purpose of technical calculations in all branches of industry and building. The positive experience gained with the application of the 3D-models finds wide application in the joined investigations on the topical problems of the prosthetic and surgical treatment of bones, teeth, joints, cardiac valves, blood vessels, etc. The objective of the present study was the analysis of the positive experience with the involvement of the specialists in the design and practical application of 3D-models for the solution of problems facing the medical prosthetics and the management of various pathological conditions. Another objective was to discuss the possible prospects for the interdisciplinary collaboration in these fields with a view to improving the quality of expert conclusions in the framework of forensic medical and criminalistics examinations. The data readily available from the official domestic and foreign Internet resources were used for the purpose of the study. The analysis of the published data has demonstrated the obvious advantages of the application of the mathematical 3D-models and the biomechanical studies for the solution of the concrete medico-biological problems. The currently available positive experience gained due to the participation of domestic specialists in biomechanics in the solution of the specific clinical problems gives hope that their collaboration between themselves and with the forensic medical experts will open up the promising prospects for the further investigations of the issues of common interest.

Management of three-dimensional intrafraction motion through real-time DMLC tracking.

PubMed

Sawant, Amit; Venkat, Raghu; Srivastava, Vikram; Carlson, David; Povzner, Sergey; Cattell, Herb; Keall, Paul

2008-05-01

Tumor tracking using a dynamic multileaf collimator (DMLC) represents a promising approach for intrafraction motion management in thoracic and abdominal cancer radiotherapy. In this work, we develop, empirically demonstrate, and characterize a novel 3D tracking algorithm for real-time, conformal, intensity modulated radiotherapy (IMRT) and volumetric modulated arc therapy (VMAT)-based radiation delivery to targets moving in three dimensions. The algorithm obtains real-time information of target location from an independent position monitoring system and dynamically calculates MLC leaf positions to account for changes in target position. Initial studies were performed to evaluate the geometric accuracy of DMLC tracking of 3D target motion. In addition, dosimetric studies were performed on a clinical linac to evaluate the impact of real-time DMLC tracking for conformal, step-and-shoot (S-IMRT), dynamic (D-IMRT), and VMAT deliveries to a moving target. The efficiency of conformal and IMRT delivery in the presence of tracking was determined. Results show that submillimeter geometric accuracy in all three dimensions is achievable with DMLC tracking. Significant dosimetric improvements were observed in the presence of tracking for conformal and IMRT deliveries to moving targets. A gamma index evaluation with a 3%-3 mm criterion showed that deliveries without DMLC tracking exhibit between 1.7 (S-IMRT) and 4.8 (D-IMRT) times more dose points that fail the evaluation compared to corresponding deliveries with tracking. The efficiency of IMRT delivery, as measured in the lab, was observed to be significantly lower in case of tracking target motion perpendicular to MLC leaf travel compared to motion parallel to leaf travel. Nevertheless, these early results indicate that accurate, real-time DMLC tracking of 3D tumor motion is feasible and can potentially result in significant geometric and dosimetric advantages leading to more effective management of intrafraction motion.

Kinetics and Mechanism of the Oxidation of Cyclic Methylsiloxanes by Hydroxyl Radical in the Gas Phase: An Experimental and Theoretical Study.

PubMed

Xiao, Ruiyang; Zammit, Ian; Wei, Zongsu; Hu, Wei-Ping; MacLeod, Matthew; Spinney, Richard

2015-11-17

The ubiquitous presence of cyclic volatile methylsiloxanes (cVMS) in the global atmosphere has recently raised environmental concern. In order to assess the persistence and long-range transport potential of cVMS, their second-order rate constants (k) for reactions with hydroxyl radical ((•)OH) in the gas phase are needed. We experimentally and theoretically investigated the kinetics and mechanism of (•)OH oxidation of a series of cVMS, hexamethylcyclotrisiloxane (D3), octamethycyclotetrasiloxane (D4), and decamethycyclopentasiloxane (D5). Experimentally, we measured k values for D3, D4, and D5 with (•)OH in a gas-phase reaction chamber. The Arrhenius activation energies for these reactions in the temperature range from 313 to 353 K were small (-2.92 to 0.79 kcal·mol(-1)), indicating a weak temperature dependence. We also calculated the thermodynamic and kinetic behaviors for reactions at the M06-2X/6-311++G**//M06-2X/6-31+G** level of theory over a wider temperature range of 238-358 K that encompasses temperatures in the troposphere. The calculated Arrhenius activation energies range from -2.71 to -1.64 kcal·mol(-1), also exhibiting weak temperature dependence. The measured k values were approximately an order of magnitude higher than the theoretical values but have the same trend with increasing size of the siloxane ring. The calculated energy barriers for H-atom abstraction at different positions were similar, which provides theoretical support for extrapolating k for other cyclic siloxanes from the number of abstractable hydrogens.

Identification and location of catenary insulator in complex background based on machine vision

NASA Astrophysics Data System (ADS)

Yao, Xiaotong; Pan, Yingli; Liu, Li; Cheng, Xiao

2018-04-01

It is an important premise to locate insulator precisely for fault detection. Current location algorithms for insulator under catenary checking images are not accurate, a target recognition and localization method based on binocular vision combined with SURF features is proposed. First of all, because of the location of the insulator in complex environment, using SURF features to achieve the coarse positioning of target recognition; then Using binocular vision principle to calculate the 3D coordinates of the object which has been coarsely located, realization of target object recognition and fine location; Finally, Finally, the key is to preserve the 3D coordinate of the object's center of mass, transfer to the inspection robot to control the detection position of the robot. Experimental results demonstrate that the proposed method has better recognition efficiency and accuracy, can successfully identify the target and has a define application value.

3D electrode localization on wireless sensor networks for wearable BCI.

PubMed

Figueiredo, C P; Dias, N S; Hoffmann, K P; Mendes, P M

2008-01-01

This paper presents a solution for electrode localization on wearable BCI radio-enabled electrodes. Electrode positioning is a common issue in any electrical physiological recording. Although wireless node localization is a very active research topic, a precise method with few centimeters of range and a resolution in the order of millimeters is still to be found, since far-field measurements are very prone to error. The calculation of 3D coordinates for each electrode is based on anchorless range-based localization algorithms such as Multidimensional Scaling and Self-Positioning Algorithm. The implemented solution relies on the association of a small antenna to measure the magnetic field and a microcontroller to each electrode, which will be part of the wireless sensor network module. The implemented solution is suitable for EEG applications, namely the wearable BCI, with expected range of 20 cm and resolution of 5 mm.

Evidence for anionic redox activity in a tridimensional-ordered Li-rich positive electrode β-Li2IrO3.

PubMed

Pearce, Paul E; Perez, Arnaud J; Rousse, Gwenaelle; Saubanère, Mathieu; Batuk, Dmitry; Foix, Dominique; McCalla, Eric; Abakumov, Artem M; Van Tendeloo, Gustaaf; Doublet, Marie-Liesse; Tarascon, Jean-Marie

2017-05-01

Lithium-ion battery cathode materials have relied on cationic redox reactions until the recent discovery of anionic redox activity in Li-rich layered compounds which enables capacities as high as 300 mAh g -1 . In the quest for new high-capacity electrodes with anionic redox, a still unanswered question was remaining regarding the importance of the structural dimensionality. The present manuscript provides an answer. We herein report on a β-Li 2 IrO 3 phase which, in spite of having the Ir arranged in a tridimensional (3D) framework instead of the typical two-dimensional (2D) layers seen in other Li-rich oxides, can reversibly exchange 2.5 e - per Ir, the highest value ever reported for any insertion reaction involving d-metals. We show that such a large activity results from joint reversible cationic (M n+ ) and anionic (O 2 ) n- redox processes, the latter being visualized via complementary transmission electron microscopy and neutron diffraction experiments, and confirmed by density functional theory calculations. Moreover, β-Li 2 IrO 3 presents a good cycling behaviour while showing neither cationic migration nor shearing of atomic layers as seen in 2D-layered Li-rich materials. Remarkably, the anionic redox process occurs jointly with the oxidation of Ir 4+ at potentials as low as 3.4 V versus Li + /Li 0 , as equivalently observed in the layered α-Li 2 IrO 3 polymorph. Theoretical calculations elucidate the electrochemical similarities and differences of the 3D versus 2D polymorphs in terms of structural, electronic and mechanical descriptors. Our findings free the structural dimensionality constraint and broaden the possibilities in designing high-energy-density electrodes for the next generation of Li-ion batteries.

Evidence for anionic redox activity in a tridimensional-ordered Li-rich positive electrode β-Li2IrO3

NASA Astrophysics Data System (ADS)

Pearce, Paul E.; Perez, Arnaud J.; Rousse, Gwenaelle; Saubanère, Mathieu; Batuk, Dmitry; Foix, Dominique; McCalla, Eric; Abakumov, Artem M.; van Tendeloo, Gustaaf; Doublet, Marie-Liesse; Tarascon, Jean-Marie

2017-05-01

Lithium-ion battery cathode materials have relied on cationic redox reactions until the recent discovery of anionic redox activity in Li-rich layered compounds which enables capacities as high as 300 mAh g-1. In the quest for new high-capacity electrodes with anionic redox, a still unanswered question was remaining regarding the importance of the structural dimensionality. The present manuscript provides an answer. We herein report on a β-Li2IrO3 phase which, in spite of having the Ir arranged in a tridimensional (3D) framework instead of the typical two-dimensional (2D) layers seen in other Li-rich oxides, can reversibly exchange 2.5 e- per Ir, the highest value ever reported for any insertion reaction involving d-metals. We show that such a large activity results from joint reversible cationic (Mn+) and anionic (O2)n- redox processes, the latter being visualized via complementary transmission electron microscopy and neutron diffraction experiments, and confirmed by density functional theory calculations. Moreover, β-Li2IrO3 presents a good cycling behaviour while showing neither cationic migration nor shearing of atomic layers as seen in 2D-layered Li-rich materials. Remarkably, the anionic redox process occurs jointly with the oxidation of Ir4+ at potentials as low as 3.4 V versus Li+/Li0, as equivalently observed in the layered α-Li2IrO3 polymorph. Theoretical calculations elucidate the electrochemical similarities and differences of the 3D versus 2D polymorphs in terms of structural, electronic and mechanical descriptors. Our findings free the structural dimensionality constraint and broaden the possibilities in designing high-energy-density electrodes for the next generation of Li-ion batteries.

Synthesis, characterization, computational studies and biological evaluation of S-benzyl-β-N-[3-(4-hydroxy-3-methoxy-phenylallylidene)]dithiocarbazate

NASA Astrophysics Data System (ADS)

Bhat, Rayees A.; Kumar, D.; Malla, Manzoor A.; Bhat, Sami U.; Khan, Md Shahzad; Manzoor, Ovais; Srivastava, Anurag; Naikoo, Rawoof A.; Mohsin, Mohd; Mir, Muzzaffar A.

2018-03-01

S-Benzyl-β-N-[3-(4-hydroxy-3-methoxy-phenylallylidene)]dithiocarbazate (HL1), Schiff base of S-benzyl dithiocarbazate, was synthesized by 1:1 condensation between S-benzyl dithiocarbazate and 4-hydroxy-3-methoxy cinnamaldehyde. The nitrogen-sulfur Schiff base (HL1) was characterized by Mass, FT-IR, H1-NMR, Raman, and UV-VIS spectroscopic techniques. Theoretical quantum chemical calculations were performed using DFT in combination with B3LYP exchange correlation functional and 6-311++ G (d, p) basis sets level. The calculated values of chemical potential (μ), HOMO-LUMO energy gap, chemical hardness, softness (S), ionization energy (IE), electron affinity (EA), dipole moment (D) and relative stabilization energy of the compound were 0.14881 eV, 0.12542 eV, 0.06271 eV, 3.37299 eV, -0.21152 eV, -0.08610 eV, 4.4090 Debye and -1753.350 eV respectively. Theoretically calculated parameters like H1-NMR, FT-IR, UV-VIS, Raman, electrostatic potential and HOMO-LUMO energy gap are in good agreement with experimental results. Also, in-vitro cytotoxicity studies were done against two habitually infection causing bacteria strains including gram-positive (S. aureus) and gram-negative (E. coli) for antibacterial activity. The results showed appreciable biological activity and the activity increased with increase in dose.

Proton depth dose distribution: 3-D calculation of dose distributions from solar flare irradiation

NASA Astrophysics Data System (ADS)

Leavitt, Dennis D.

1990-11-01

Relative depth dose distribution to the head from 3 typical solar flare proton events were calculated for 3 different exposure geometries: (1) single directional radiation incident upon a fixed head; (2) single directional radiation incident upon head rotating axially (2-D rotation); and (3) omnidirectional radiation incident upon head (3-D rotation). Isodose distributions in the transverse plane intersecting isocenter are presented for each of the 3 solar flare events in all 3 exposure geometries. In all 3 calculation configurations the maximum predicted dose occurred on the surface of the head. The dose at the isocenter of the head relative to the surface dose for the 2-D and 3-D rotation geometries ranged from 2 to 19 percent, increasing with increasing energy of the event. The calculations suggest the superficially located organs (lens of the eye and skin) are at greatest risk for the proton events studied here.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thomas, S; Yuen, C; Huang, V

Purpose: In this abstract we implement and validate a 4D VMAT Acuros XB dose calculation using Gafchromic film. Special attention is paid to the physical material assignment in the CT dataset and to reported dose to water and dose to medium. Methods: A QUASAR phantom with a 3 cm sinusoidal tumor motion and 5 second period was scanned using 4D computed tomography. A CT was also obtained of the static QUASAR phantom with the tumor at the central position. A VMAT plan was created on the average CT dataset and was delivered on a Varian TrueBeam linear accelerator. The trajectorymore » log file from this treatment was acquired and used to create 10 VMAT subplans (one for each portion of the breathing cycle). Motion for each subplan was simulated by moving the beam isocentre in the superior/inferior direction in the Treatment Planning System on the static CT scan. The 10 plans were calculated (both dose to medium and dose to water) and summed for 1) the original HU values from the static CT scan and 2) the correct physical material assignment in the CT dataset. To acquire a breathing phase synchronized film measurements the trajectory log was used to create a VMAT delivery plan which includes dynamic couch motion using the Developer Mode. Three different treatment start phases were investigated (mid inhalation, full inhalation and full exhalation). Results: For each scenario the coronal dose distributions were measured using Gafchromic film and compared to the corresponding calculation with Film QA Pro Software using a Gamma test with a 3%/3mm distance to agreement criteria. Good agreement was found between calculation and measurement. No statistically significant difference in agreement was found between calculations to original HU values vs calculations to over-written (material-assigned) HU values. Conclusion: The investigated 4D dose calculation method agrees well with measurement.« less

Pushing the Limits of Oxygen Balance in 1,3,4-Oxadiazoles.

PubMed

Yu, Qiong; Yin, Ping; Zhang, Jiaheng; He, Chunlin; Imler, Gregory H; Parrish, Damon A; Shreeve, Jean'ne M

2017-07-05

Gem-trinitromethyl groups were introduced into a 1,3,4-oxadiazole ring to give the first example of a bifunctionalized single five-membered ring with six nitro groups. 2,5-Bis(trinitromethyl)-1,3,4-oxadiazole (12) has a high calculated crystal density of 2.007 g cm -3 at 150 K (1.941 g cm -3 at 293 K) and a very high positive oxygen balance (39.12%), which makes it a strong candidate as a high energy dense oxidizer. The dihydroxylammonium and dihydrazinium salts of bis(trinitromethyl)-1,3,4-oxadiazole (5 and 6) exhibit excellent calculated detonation properties (5, v D = 9266 m s -1 , P = 38.9 GPa; 6, v D = 8900 m s -1 , P = 36.3 GPa) and acceptable impact sensitivities (5 20 J, 6 19 J), which are superior to those of RDX (7.4 J) and HMX (7.4 J). Such attractive features support the application potential of the gem-polynitromethyl group in the design of advanced energetic materials. Surprisingly, 2,5-bis(trinitromethyl)-1,3,4-oxadiazole (12) is more thermally stable and less sensitive than its bis(dinitromethyl) analogue, 8.

3D quantitative photoacoustic image reconstruction using Monte Carlo method and linearization

NASA Astrophysics Data System (ADS)

Okawa, Shinpei; Hirasawa, Takeshi; Tsujita, Kazuhiro; Kushibiki, Toshihiro; Ishihara, Miya

2018-02-01

To quantify the functional and structural information of peripheral blood vessels for diagnoses of diseases which affects peripheral blood vessels such as diabetes and peripheral vascular disease, a 3D quantitative photoacoustic tomography (QPAT) reconstructing the optical properties such as the absorption coefficient reflecting microvascular structures and hemoglobin concentration and oxygenation saturation is studied. QPAT image reconstruction algorithms based on radiative transfer equation (RTE) and photon diffusion equation (PDE) have been proposed. However, it is not easy to use RTE in the clinical practice because of the huge computational load and long calculation time. On the other hand, it is always considered problematic to use PDE, because it does not approximate RTE well near the illuminating position. In this study, we developed the 3D QPAT image reconstruction using Monte Carlo (MC) method which approximates RTE better than PDE to reconstruct the optical properties in the region near the illuminating surface. To reduce the calculation time, we applied linearization. The QPAT image reconstruction algorithm with MC method and linearization was examined in numerical simulations and phantom experiment by use of a scanning system with a single probe consisting of P(VDF-TrFE) piezo electric film and optical fiber.

Development of 3D online contact measurement system for intelligent manufacturing based on stereo vision

NASA Astrophysics Data System (ADS)

Li, Peng; Chong, Wenyan; Ma, Yongjun

2017-10-01

In order to avoid shortcomings of low efficiency and restricted measuring range exsited in traditional 3D on-line contact measurement method for workpiece size, the development of a novel 3D contact measurement system is introduced, which is designed for intelligent manufacturing based on stereo vision. The developed contact measurement system is characterized with an intergarted use of a handy probe, a binocular stereo vision system, and advanced measurement software.The handy probe consists of six track markers, a touch probe and the associated elcetronics. In the process of contact measurement, the hand probe can be located by the use of the stereo vision system and track markers, and 3D coordinates of a space point on the workpiece can be mearsured by calculating the tip position of a touch probe. With the flexibility of the hand probe, the orientation, range, density of the 3D contact measurenent can be adptable to different needs. Applications of the developed contact measurement system to high-precision measurement and rapid surface digitization are experimentally demonstrated.

WE-G-BRD-01: A Data-Driven 4D-MRI Motion Model to Estimate Full Field-Of-View Abdominal Motion From 2D Image Navigators During MR-Linac Treatment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stemkens, B; Tijssen, RHN; Denis de Senneville, B Denis

2015-06-15

Purpose: To estimate full field-of-view abdominal respiratory motion from fast 2D image navigators using a 4D-MRI based motion model. This will allow for radiation dose accumulation mapping during MR-Linac treatment. Methods: Experiments were conducted on a Philips Ingenia 1.5T MRI. First, a retrospectively ordered 4D-MRI was constructed using 3D transient-bSSFP with radial in-plane sampling. Motion fields were calculated through 3D non-rigid registration. From these motion fields a PCA-based abdominal motion model was constructed and used to warp a 3D reference volume to fast 2D cine-MR image navigators that can be used for real-time tracking. To test this procedure, a time-seriesmore » consisting of two interleaved orthogonal slices (sagittal and coronal), positioned on the pancreas or kidneys, were acquired for 1m38s (dynamic scan-time=0.196ms), during normal, shallow, or deep breathing. The coronal slices were used to update the optimal weights for the first two PCA components, in order to warp the 3D reference image and construct a dynamic 4D-MRI time-series. The interleaved sagittal slices served as an independent measure to test the model’s accuracy and fit. Spatial maps of the root-mean-squared error (RMSE) and histograms of the motion differences within the pancreas and kidneys were used to evaluate the method. Results: Cranio-caudal motion was accurately calculated within the pancreas using the model for normal and shallow breathing with an RMSE of 1.6mm and 1.5mm and a histogram median and standard deviation below 0.2 and 1.7mm, respectively. For deep-breathing an underestimation of the inhale amplitude was observed (RMSE=4.1mm). Respiratory-induced antero-posterior and lateral motion were correctly mapped (RMSE=0.6/0.5mm). Kidney motion demonstrated good motion estimation with RMSE-values of 0.95 and 2.4mm for the right and left kidney, respectively. Conclusion: We have demonstrated a method that can calculate dynamic 3D abdominal motion in a large volume, while acquiring real-time cine-MR images for MR-guided radiotherapy.« less

Large scale CIV3 calculations of fine-structure energy levels, oscillator strengths, and lifetimes in Fe XIV and Ni XVI

NASA Astrophysics Data System (ADS)

Gupta, G. P.; Msezane, A. Z.

2005-01-01

We have performed large scale CIV3 calculations of excitation energies from ground states for 109 fine-structure levels as well as of oscillator strengths and radiative decay rates for all electric-dipole-allowed and intercombination transitions among the (1s 22s 22p 6)3s 23p( 2P 0), 3s3p 2( 2S, 2P, 2D, 4P), 3s 23d( 2D), 3p 3( 4S 0, 2P 0, 2D 0), 3s3p( 3P 0)3d( 2P 0, 2D 0, 2F 0, 4P 0, 4D 0, 4F 0), 3s3p( 1P 0)3d( 2P 0, 2D 0, 2F 0), 3p 2( 1S)3d( 2D), 3p 2( 1D)3d( 2S, 2P, 2D), 3p 2( 3P)3d( 2P, 2D, 4P), 3s3d 2( 2S, 2P, 2D, 4P), 3p3d 2( 1S)( 2P 0), 3p3d 2( 1D)( 2P 0, 2D 0, 2F 0), 3p3d 2( 1G)( 2F 0), 3p3d 2( 3P)( 2P 0, 2D 0, 4S 0, 4P 0, 4D 0), 3p3d 2( 3F)( 2D 0, 2F 0, 4D 0, 4F 0), 3s 24s( 2S), 3s 24p( 2P 0), 3s 24d( 2D), 3s 24f( 2F 0), 3s3p( 3P 0)4s( 2P 0, 4P 0), and 3s3p( 1P 0)4s( 2P 0) states of Fe XIV and Ni XVI. These states are represented by very extensive configuration-interaction (CI) wavefunctions obtained using the CIV3 computer code of Hibbert. The relativistic effects in intermediate coupling are incorporated by means of the Breit-Pauli Hamiltonian which consists of the nonrelativistic term plus the one-body mass correction, Darwin term, and spin-orbit, spin-other-orbit, and spin-spin operators. The errors which often occur with sophisticated ab initio atomic structure calculations are reduced. Our calculated excitation energies, including their ordering, are in excellent agreement with the available experimental results for both of the ions studied. From our transition probabilities, we have also calculated radiative lifetimes of the lowest 37 fine-structure levels in Fe XIV and Ni XVI and compared them with available theoretical and experimental results. The mixing among several fine-structure levels is found to be so strong that the correct identification of these levels becomes very difficult. We predict new data for several levels where no other theoretical and/or experimental results are available. We hope that our extensive calculations will be useful to experimentalists in identifying the fine-structure levels in their future work.

First-Principles Prediction of New Electrides with Nontrivial Band Topology Based on One-Dimensional Building Blocks

NASA Astrophysics Data System (ADS)

Park, Changwon; Kim, Sung Wng; Yoon, Mina

2018-01-01

We introduce a new class of electrides with nontrivial band topology by coupling materials database searches and first-principles-calculations-based analysis. Cs3O and Ba3N are for the first time identified as a new class of electrides, consisting of one-dimensional (1D) nanorod building blocks. Their crystal structures mimic β -TiCl3 with the position of anions and cations exchanged. Unlike the weakly coupled nanorods of β -TiCl3 , Cs3O and Ba3N retain 1D anionic electrons along the hollow interrod sites; additionally, a strong interrod interaction in C3O and Ba3N induces band inversion in a 2D superatomic triangular lattice, resulting in Dirac-node lines. The new class of electrides can serve as a prototype for new electrides with a large cavity space that can be utilized for various applications such as gas storage, ion transport, and metal intercalation.

Spectrophotometric, voltammetric and cytotoxicity studies of 2-hydroxy-5-methoxyacetophenone thiosemicarbazone and its N(4)-substituted derivatives: A combined experimental-computational study

NASA Astrophysics Data System (ADS)

Akgemci, Emine Guler; Saf, Ahmet Ozgur; Tasdemir, Halil Ugur; Türkkan, Ercan; Bingol, Haluk; Turan, Suna Ozbas; Akkiprik, Mustafa

2015-02-01

In this study, 2-hydroxy-5-methoxyacetophenone thiosemicarbazone (HMAT) and its novel N(4) substituted derivatives were synthesized and characterized by different techniques. The optical band gap of the compounds and the energy of HOMO were experimentally examined by UV-vis spectra and cyclic voltammetry measurements, respectively. Furthermore, the conformational spaces of the compounds were scanned with molecular mechanics method. The geometry optimization, HOMO and LUMO energies, the energy gap of the HOMO-LUMO, dipole moment of the compounds were theoretically calculated by the density functional theory B3LYP/6-311++G(d,p) level. The minimal electronic excitation energy and maximum wavelength calculations of the compounds were also performed by TD-DFT//B3LYP/6-311++G(d,p) level of theory. Theoretically calculated values were compared with the related experimental values. The combined results exhibit that all compounds have good electron-donor properties which affect anti-proliferative activity. The cytotoxic effects of the compounds were also evaluated against HeLa (cervical carcinoma), MCF-7 (breast carcinoma) and PC-3 (prostatic carcinoma) cell lines using the standard MTT assay. All tested compounds showed antiproliferative effect having IC50 values in different range. In comparison with that of HMAT, it was obtained that while ethyl group on 4(N)-substituted position decreased in potent anti-proliferative effect, the phenyl group on the position increased in anti-proliferative effect for the tested cancer cell line. Considering the molecular energy parameters, the cytotoxicity activities of the compounds were discussed.

Etched distributed Bragg reflectors as three-dimensional photonic crystals: photonic bands and density of states.

PubMed

Pavarini, E; Andreani, L C

2002-09-01

The photonic band dispersion and density of states (DOS) are calculated for the three-dimensional (3D) hexagonal structure corresponding to a distributed Bragg reflector patterned with a 2D triangular lattice of circular holes. Results for the Si/SiO(2) and GaAs/Al(x)Ga(1-x)As systems determine the optimal parameters for which a gap in the 2D plane occurs and overlaps the 1D gap of the multilayer. The DOS is considerably reduced in correspondence with the overlap of 2D and 1D gaps. Also, the local density of states (i.e., the DOS weighted with the squared electric field at a given point) has strong variations depending on the position. Both results imply substantial changes of spontaneous emission rates and patterns for a local emitter embedded in the structure and make this system attractive for the fabrication of a 3D photonic crystal with controlled radiative properties.

Validation of Supersonic Film Cooling Modeling for Liquid Rocket Engine Applications

NASA Technical Reports Server (NTRS)

Morris, Christopher I.; Ruf, Joseph H.

2010-01-01

Topics include: upper stage engine key requirements and design drivers; Calspan "stage 1" results, He slot injection into hypersonic flow (air); test articles for shock generator diagram, slot injector details, and instrumentation positions; test conditions; modeling approach; 2-d grid used for film cooling simulations of test article; heat flux profiles from 2-d flat plate simulations (run #4); heat flux profiles from 2-d backward facing step simulations (run #43); isometric sketch of single coolant nozzle, and x-z grid of half-nozzle domain; comparison of 2-d and 3-d simulations of coolant nozzles (run #45); flowfield properties along coolant nozzle centerline (run #45); comparison of 3-d CFD nozzle flow calculations with experimental data; nozzle exit plane reduced to linear profile for use in 2-d film-cooling simulations (run #45); synthetic Schlieren image of coolant injection region (run #45); axial velocity profiles from 2-d film-cooling simulation (run #45); coolant mass fraction profiles from 2-d film-cooling simulation (run #45); heat flux profiles from 2-d film cooling simulations (run #45); heat flux profiles from 2-d film cooling simulations (runs #47, #45, and #47); 3-d grid used for film cooling simulations of test article; heat flux contours from 3-d film-cooling simulation (run #45); and heat flux profiles from 3-d and 2-d film cooling simulations (runs #44, #46, and #47).

A low cost PSD-based monocular motion capture system

NASA Astrophysics Data System (ADS)

Ryu, Young Kee; Oh, Choonsuk

2007-10-01

This paper describes a monocular PSD-based motion capture sensor to employ with commercial video game systems such as Microsoft's XBOX and Sony's Playstation II. The system is compact, low-cost, and only requires a one-time calibration at the factory. The system includes a PSD(Position Sensitive Detector) and active infrared (IR) LED markers that are placed on the object to be tracked. The PSD sensor is placed in the focal plane of a wide-angle lens. The micro-controller calculates the 3D position of the markers using only the measured intensity and the 2D position on the PSD. A series of experiments were performed to evaluate the performance of our prototype system. From the experimental results we see that the proposed system has the advantages of the compact size, the low cost, the easy installation, and the high frame rates to be suitable for high speed motion tracking in games.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liang, X; Li, Z; Zheng, D

Purpose: In the context of evaluating dosimetric impacts of a variety of uncertainties involved in HDR Tandem-and-Ovoid treatment, to study the correlations between conventional point doses and 3D volumetric doses. Methods: For 5 cervical cancer patients treated with HDR T&O, 150 plans were retrospectively created to study dosimetric impacts of the following uncertainties: (1) inter-fractional applicator displacement between two treatment fractions within a single insertion by applying Fraction#1 plan to Fraction#2 CT; (2) positional dwell error simulated from −5mm to 5mm in 1mm steps; (3) simulated temporal dwell error of 0.05s, 0.1s, 0.5s, and 1s. The original plans were basedmore » on point dose prescription, from which the volume covered by the prescription dose was generated as the pseudo target volume to study the 3D target dose effect. OARs were contoured. The point and volumetric dose errors were calculated by taking the differences between original and simulated plans. The correlations between the point and volumetric dose errors were analyzed. Results: For the most clinically relevant positional dwell uncertainty of 1mm, temporal uncertainty of 0.05s, and inter-fractional applicator displacement within the same insertion, the mean target D90 and V100 deviation were within 1%. Among these uncertainties, the applicator displacement showed the largest potential target coverage impact (2.6% on D90) as well as the OAR dose impact (2.5% and 3.4% on bladder D2cc and rectum D2cc). The Spearman correlation analysis shows a correlation coefficient of 0.43 with a p-value of 0.11 between target D90 coverage and H point dose. Conclusion: With the most clinically relevant positional and temporal dwell uncertainties and patient interfractional applicator displacement within the same insertion, the dose error is within clinical acceptable range. The lack of correlation between H point and 3D volumetric dose errors is a motivator for the use of 3D treatment planning in cervical HDR brachytherapy.« less

An unusual stable mononuclear Mn(III) bis-terpyridine complex exhibiting Jahn-Teller compression: electrochemical synthesis, physical characterisation and theoretical study.

PubMed

Romain, Sophie; Duboc, Carole; Neese, Frank; Rivière, Eric; Hanton, Lyall R; Blackman, Allan G; Philouze, Christian; Leprêtre, Jean-Claude; Deronzier, Alain; Collomb, Marie-Noëlle

2009-01-01

The mononuclear manganese bis-terpyridine complex [Mn(tolyl-terpy)(2)](X)(3) (1(X)(3); X=BF(4), ClO(4), PF(6); tolyl-terpy=4'-(4-methylphenyl)-2,2':6',2"-terpyridine), containing Mn in the unusual +III oxidation state, has been isolated and characterised. The 1(3+) ion is a rare example of a mononuclear Mn(III) complex stabilised solely by neutral N ligands. Complex 1(3+) is obtained by electrochemical oxidation of the corresponding Mn(II) compound 1(2+) in anhydrous acetonitrile. Under these conditions the cyclic voltammogram of 1(2+) exhibits not only the well-known Mn(II)/Mn(III) oxidation at E(1/2)=+0.91 V versus Ag/Ag(+) (+1.21 V vs. SCE) but also a second metal-based oxidation process corresponding to Mn(III)/Mn(IV) at E(1/2)=+1.63 V (+1.93 V vs. SCE). Single crystals of 1(PF(6))(3)2 CH(3)CN were obtained by an electrocrystallisation procedure. X-ray analysis unambiguously revealed its tetragonally compressed octahedral geometry and high-spin character. The electronic properties of 1(3+) were investigated in detail by magnetic measurements and theoretical calculations, from which a D value of +4.82 cm(-1) was precisely determined. Density functional and complete active space self consistent field ab initio calculations both correctly predict a positive sign of D, in agreement with the compressed tetragonal distortion observed in the X-ray structure of 1(PF(6))(3)2 CH(3)CN. The different contributions to D were calculated, and the results show that 1) the spin-orbit coupling part (+2.593 cm(-1)) is predominant compared to the spin-spin interaction (+1.075 cm(-1)) and 2) the excited triplet states make the dominant contribution to the total D value.

3D Process-Oriented Gravity Modelling applied north of 49°S on the Argentine continental margin

NASA Astrophysics Data System (ADS)

Pedraza De Marchi, Ana C.; Ghidella, Marta E.; Tocho, Claudia N.

2018-01-01

The Process-Oriented Gravity Modelling (POGM) technique represents a useful way to distinguish the contribution that different geological processes make to the observed gravity in passive margins. The POGM is an innovative gravity modelling approach that can give us information about the role that processes such as sedimentation and magmatic underplating, together with their loading effects, may play in the evolution of a margin. In this work, the POGM methodology has been applied with in a 2D and 3D approach. 2D profiles spaced every one arc-minute in the area of the Argentine continental margin, between 38.5°S and 49°S latitude and 64°W and 50°W longitude, were used to generate the latter. The 3D POGM was also solved and the result was compared with that obtained from 2D profiles. The comparison with the observed anomaly, using the 3D approach from 2D profiles gave results with enhanced resolution. The best fit between the calculated and observed gravity anomaly is given by an effective elastic thickness of 15 km. A cortical thickness map obtained as a result of the POGM calculations shows basin areas characterized by a thinned crust and a structural variation where the continental-oceanic boundary (COB) could be indicated. Besides, results of POGM allow us to detect an alignment between the Valdés and Rawson basins and possibly a third basin as a probable aulacogen. A stretching factor analysis shows that in these basins a stretching period existed but it did not reach the stage of oceanic crust formation. A strong positive residue in the Colorado basin is shown by the flexural isostatic anomaly, suggesting that the basin may continue in subsidence.

Normative biometry of the fetal brain using magnetic resonance imaging.

PubMed

Kyriakopoulou, Vanessa; Vatansever, Deniz; Davidson, Alice; Patkee, Prachi; Elkommos, Samia; Chew, Andrew; Martinez-Biarge, Miriam; Hagberg, Bibbi; Damodaram, Mellisa; Allsop, Joanna; Fox, Matt; Hajnal, Joseph V; Rutherford, Mary A

2017-07-01

The fetal brain shows accelerated growth in the latter half of gestation, and these changes can be captured by 2D and 3D biometry measurements. The aim of this study was to quantify brain growth in normal fetuses using Magnetic Resonance Imaging (MRI) and to produce reference biometry data and a freely available centile calculator ( https://www.developingbrain.co.uk/fetalcentiles/ ). A total of 127 MRI examinations (1.5 T) of fetuses with a normal brain appearance (21-38 gestational weeks) were included in this study. 2D and 3D biometric parameters were measured from slice-to-volume reconstructed images, including 3D measurements of supratentorial brain tissue, lateral ventricles, cortex, cerebellum and extra-cerebral CSF and 2D measurements of brain biparietal diameter and fronto-occipital length, skull biparietal diameter and occipitofrontal diameter, head circumference, transverse cerebellar diameter, extra-cerebral CSF, ventricular atrial diameter, and vermis height, width, and area. Centiles were constructed for each measurement. All participants were invited for developmental follow-up. All 2D and 3D measurements, except for atrial diameter, showed a significant positive correlation with gestational age. There was a sex effect on left and total lateral ventricular volumes and the degree of ventricular asymmetry. The 5th, 50th, and 95th centiles and a centile calculator were produced. Developmental follow-up was available for 73.1% of cases [mean chronological age 27.4 (±10.2) months]. We present normative reference charts for fetal brain MRI biometry at 21-38 gestational weeks. Developing growth trajectories will aid in the better understanding of normal fetal brain growth and subsequently of deviations from typical development in high-risk pregnancies or following premature delivery.

An analysis of the factors influencing the residual refractive astigmatism after cataract surgery with toric intraocular lenses.

PubMed

Savini, Giacomo; Næser, Kristian

2015-01-13

To investigate the influence of posterior corneal astigmatism, surgically-induced corneal astigmatism (SICA), intraocular lens (IOL) orientation, and effective lens position on the refractive outcome of toric IOLs. Five models were prospectively investigated. Keratometric astigmatism and an intended SICA of 0.2 diopters (D) were entered into model 1. Total corneal astigmatism, measured by a rotating Scheimpflug camera, was used instead of keratometric astigmatism in model 2. The mean postoperative SICA, the actual postoperative IOL orientation, and the influence of the effective lens position were added, respectively, into models 3, 4, and 5. Astigmatic data were vectorially described by meridional and torsional powers. A set of equations was developed to describe the error in refractive astigmatism (ERA) as the difference between the postoperative refractive astigmatism and the target refractive astigmatism. We enrolled 40 consecutive eyes. In model 1, ERA calculations revealed significant cylinder overcorrection in with-the-rule (WTR) eyes (meridional power = -0.59 ± 0.34 D, P < 0.0001) and undercorrection in against-the-rule (ATR) eyes (0.32 ± 0.42 D, P = 0.01). When total corneal astigmatism was used instead of keratometric astigmatism (model 2), the ERA meridional power decreased in WTR (-0.13 ± 0.42 D) and ATR (0.07 ± 0.59 D) eyes, both values being not statistically significant. Models 3 to 5 did not lead to significant improvement. Posterior corneal astigmatism exerts the highest influence on the ERA after toric IOL implantation. Basing calculations on total corneal astigmatism rather than keratometric astigmatism improves the prediction of the residual refractive astigmatism. Copyright 2015 The Association for Research in Vision and Ophthalmology, Inc.

Isotope exchange in reactions between D2O and size-selected ionic water clusters containing pyridine, H+ (pyridine)m(H2O)n.

PubMed

Ryding, Mauritz Johan; Zatula, Alexey S; Andersson, Patrik Urban; Uggerud, Einar

2011-01-28

Pyridine containing water clusters, H(+)(pyridine)(m)(H(2)O)(n), have been studied both experimentally by a quadrupole time-of-flight mass spectrometer and by quantum chemical calculations. In the experiments, H(+)(pyridine)(m)(H(2)O)(n) with m = 1-4 and n = 0-80 are observed. For the cluster distributions observed, there are no magic numbers, neither in the abundance spectra, nor in the evaporation spectra from size selected clusters. Experiments with size-selected clusters H(+)(pyridine)(m)(H(2)O)(n), with m = 0-3, reacting with D(2)O at a center-of-mass energy of 0.1 eV were also performed. The cross-sections for H/D isotope exchange depend mainly on the number of water molecules in the cluster and not on the number of pyridine molecules. Clusters having only one pyridine molecule undergo D(2)O/H(2)O ligand exchange, while H(+)(pyridine)(m)(H(2)O)(n), with m = 2, 3, exhibit significant H/D scrambling. These results are rationalized by quantum chemical calculations (B3LYP and MP2) for H(+)(pyridine)(1)(H(2)O)(n) and H(+)(pyridine)(2)(H(2)O)(n), with n = 1-6. In clusters containing one pyridine, the water molecules form an interconnected network of hydrogen bonds associated with the pyridinium ion via a single hydrogen bond. For clusters containing two pyridines, the two pyridine molecules are completely separated by the water molecules, with each pyridine being positioned diametrically opposite within the cluster. In agreement with experimental observations, these calculations suggest a "see-saw mechanism" for pendular proton transfer between the two pyridines in H(+)(pyridine)(2)(H(2)O)(n) clusters.

Reproducibility of patient positioning for fractionated extracranial stereotactic radiotherapy using a double-vacuum technique.

PubMed

Nevinny-Stickel, Meinhard; Sweeney, Reinhart A; Bale, Reto J; Posch, Andrea; Auberger, Thomas; Lukas, Peter

2004-02-01

Precise reproducible patient positioning is a prerequisite for conformal fractionated radiotherapy. A fixation system based on double-vacuum technology is presented which can be used for conventional as well as hypofractionated stereotactic extracranial radiotherapy. To form the actual vacuum mattress, the patient is pressed into the mattress with a vacuum foil which can also be used for daily repositioning and fixation. A stereotactic frame can be positioned over the region of interest on an indexed base plate. Repositioning accuracy was determined by comparing daily, pretreatment, orthogonal portal images to the respective digitally reconstructed radiographs (DRRs) in ten patients with abdominal and pelvic lesions receiving extracranial fractionated (stereotactic) radiotherapy. The three-dimensional (3-D) vectors and 95% confidence intervals (CI) were calculated from the respective deviations in the three axes. Time required for initial mold production and daily repositioning was also determined. The mean 3-D repositioning error (187 fractions) was 2.5 +/- 1.1 mm. The largest single deviation (10 mm) was observed in a patient treated in prone position. Mold production took an average of 15 min (10-30 min). Repositioning times are not necessarily longer than using no positioning aid at all. The presented fixation system allows reliable, flexible and efficient patient positioning for extracranial stereotactic radiotherapy.

First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type KMgH3 crystals: novel hydrogen storage material.

PubMed

Reshak, Ali H; Shalaginov, Mikhail Y; Saeed, Yasir; Kityk, I V; Auluck, S

2011-03-31

We report a first-principles study of structural and phase stability in three different structures of perovskite-types KMgH(3) according to H position. While electronic and optical properties were measured only for stable perovskite-type KMgH(3), our calculated structural parameters are found in good agreement with experiment and other theoretical results. We also study the electronic charge density space distribution contours in the (200), (101), and (100) crystallographic planes, which gives better insight picture of chemical bonding between K-H, K-Mg-H, and Mg-H. Moreover, we have calculated the electronic band structure dispersion, total, and partial density of electron states to study the band gap origin and the contribution of s-band of H, s and p-band of Mg in the valence band, and d-band of K in the conduction band. Furthermore, optical features such as dielectric functions, refractive indices, extinction coefficient, optical reflectivity, absorption coefficients, optical conductivities, and loss functions of stable KMgH(3) were calculated for photon energies up to 40 eV.

3D Acoustic Full Waveform Inversion for Engineering Purpose

NASA Astrophysics Data System (ADS)

Lim, Y.; Shin, S.; Kim, D.; Kim, S.; Chung, W.

2017-12-01

Seismic waveform inversion is the most researched data processing technique. In recent years, with an increase in marine development projects, seismic surveys are commonly conducted for engineering purposes; however, researches for application of waveform inversion are insufficient. The waveform inversion updates the subsurface physical property by minimizing the difference between modeled and observed data. Furthermore, it can be used to generate an accurate subsurface image; however, this technique consumes substantial computational resources. Its most compute-intensive step is the calculation of the gradient and hessian values. This aspect gains higher significance in 3D as compared to 2D. This paper introduces a new method for calculating gradient and hessian values, in an effort to reduce computational overburden. In the conventional waveform inversion, the calculation area covers all sources and receivers. In seismic surveys for engineering purposes, the number of receivers is limited. Therefore, it is inefficient to construct the hessian and gradient for the entire region (Figure 1). In order to tackle this problem, we calculate the gradient and the hessian for a single shot within the range of the relevant source and receiver. This is followed by summing up of these positions for the entire shot (Figure 2). In this paper, we demonstrate that reducing the area of calculation of the hessian and gradient for one shot reduces the overall amount of computation and therefore, the computation time. Furthermore, it is proved that the waveform inversion can be suitably applied for engineering purposes. In future research, we propose to ascertain an effective calculation range. This research was supported by the Basic Research Project(17-3314) of the Korea Institute of Geoscience and Mineral Resources(KIGAM) funded by the Ministry of Science, ICT and Future Planning of Korea.

Advantage of 3D volumetric dosemeter in delivery quality assurance of dynamic arc therapy: comparison of pencil beam and Monte Carlo calculations

PubMed Central

Shin, H-J; Song, J H; Jung, J-Y; Kwak, Y-K; Kay, C S; Kang, Y-N; Choi, B O; Jang, H S

2013-01-01

Objective: To evaluate the accuracy of pencil beam calculation (PBC) and Monte Carlo calculation (MCC) for dynamic arc therapy (DAT) in a cylindrically shaped homogenous phantom, by comparing the two plans with an ion chamber, a film and a three-dimensional (3D) volumetric dosemeter. Methods: For this study, an in-house phantom was constructed, and the PBC and MCC plans for DAT were performed using iPlan® RT (BrainLAB®, Heimstetten, Germany). The A16 micro ion chamber (Standard Imaging, Middleton, WI), Gafchromic® EBT2 film (International Specialty Products, Wayne, NJ) and ArcCHECK™ (Sun Nuclear, Melbourne, FL) were used for measurements. For comparison with each plan, two-dimensional (2D) and 3D gamma analyses were performed using 3%/3 mm and 2%/2 mm criteria. Results: The difference between the PBC and MCC plans using 2D and 3D gamma analyses was found to be 7.85% and 28.8%, respectively. The ion chamber and 2D dose distribution measurements did not exhibit this difference revealed by the comparison between the PBC and MCC plans. However, the 3D assessment showed a significant difference between the PBC and MCC (62.7% for PBC vs 93.4% for MCC, p = 0.034). Conclusion: Evaluation using a 3D volumetric dosemeter can be clinically useful for delivery quality assurance (QA), and the MCC should be used to achieve the most reliable dose calculation for DAT. Advances in knowledge: (1) The DAT plan calculated using the PBC has a limitation in the calculation methods, and a 3D volumetric dosemeter was found to be an adequate tool for delivery QA of DAT. (2) The MCC was superior to PBC in terms of the accuracy in dose calculation for DAT even in the homogenous condition. PMID:24234583

TweezPal - Optical tweezers analysis and calibration software

NASA Astrophysics Data System (ADS)

Osterman, Natan

2010-11-01

Optical tweezers, a powerful tool for optical trapping, micromanipulation and force transduction, have in recent years become a standard technique commonly used in many research laboratories and university courses. Knowledge about the optical force acting on a trapped object can be gained only after a calibration procedure which has to be performed (by an expert) for each type of trapped objects. In this paper we present TweezPal, a user-friendly, standalone Windows software tool for optical tweezers analysis and calibration. Using TweezPal, the procedure can be performed in a matter of minutes even by non-expert users. The calibration is based on the Brownian motion of a particle trapped in a stationary optical trap, which is being monitored using video or photodiode detection. The particle trajectory is imported into the software which instantly calculates position histogram, trapping potential, stiffness and anisotropy. Program summaryProgram title: TweezPal Catalogue identifier: AEGR_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGR_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 44 891 No. of bytes in distributed program, including test data, etc.: 792 653 Distribution format: tar.gz Programming language: Borland Delphi Computer: Any PC running Microsoft Windows Operating system: Windows 95, 98, 2000, XP, Vista, 7 RAM: 12 Mbytes Classification: 3, 4.14, 18, 23 Nature of problem: Quick, robust and user-friendly calibration and analysis of optical tweezers. The optical trap is calibrated from the trajectory of a trapped particle undergoing Brownian motion in a stationary optical trap (input data) using two methods. Solution method: Elimination of the experimental drift in position data. Direct calculation of the trap stiffness from the positional variance. Calculation of 1D optical trapping potential from the positional distribution of data points. Trap stiffness calculation by fitting a parabola to the trapping potential. Presentation of X-Y positional density for close inspection of the 2D trapping potential. Calculation of the trap anisotropy. Running time: Seconds

3D interactive surgical visualization system using mobile spatial information acquisition and autostereoscopic display.

PubMed

Fan, Zhencheng; Weng, Yitong; Chen, Guowen; Liao, Hongen

2017-07-01

Three-dimensional (3D) visualization of preoperative and intraoperative medical information becomes more and more important in minimally invasive surgery. We develop a 3D interactive surgical visualization system using mobile spatial information acquisition and autostereoscopic display for surgeons to observe surgical target intuitively. The spatial information of regions of interest (ROIs) is captured by the mobile device and transferred to a server for further image processing. Triangular patches of intraoperative data with texture are calculated with a dimension-reduced triangulation algorithm and a projection-weighted mapping algorithm. A point cloud selection-based warm-start iterative closest point (ICP) algorithm is also developed for fusion of the reconstructed 3D intraoperative image and the preoperative image. The fusion images are rendered for 3D autostereoscopic display using integral videography (IV) technology. Moreover, 3D visualization of medical image corresponding to observer's viewing direction is updated automatically using mutual information registration method. Experimental results show that the spatial position error between the IV-based 3D autostereoscopic fusion image and the actual object was 0.38±0.92mm (n=5). The system can be utilized in telemedicine, operating education, surgical planning, navigation, etc. to acquire spatial information conveniently and display surgical information intuitively. Copyright © 2017 Elsevier Inc. All rights reserved.

WatAA: Atlas of Protein Hydration. Exploring synergies between data mining and ab initio calculations.

PubMed

Černý, Jiří; Schneider, Bohdan; Biedermannová, Lada

2017-07-14

Water molecules represent an integral part of proteins and a key determinant of protein structure, dynamics and function. WatAA is a newly developed, web-based atlas of amino-acid hydration in proteins. The atlas provides information about the ordered first hydration shell of the most populated amino-acid conformers in proteins. The data presented in the atlas are drawn from two sources: experimental data and ab initio quantum-mechanics calculations. The experimental part is based on a data-mining study of a large set of high-resolution protein crystal structures. The crystal-derived data include 3D maps of water distribution around amino-acids and probability of occurrence of each of the identified hydration sites. The quantum mechanics calculations validate and extend this primary description by optimizing the water position for each hydration site, by providing hydrogen atom positions and by quantifying the interaction energy that stabilizes the water molecule at the particular hydration site position. The calculations show that the majority of experimentally derived hydration sites are positioned near local energy minima for water, and the calculated interaction energies help to assess the preference of water for the individual hydration sites. We propose that the atlas can be used to validate water placement in electron density maps in crystallographic refinement, to locate water molecules mediating protein-ligand interactions in drug design, and to prepare and evaluate molecular dynamics simulations. WatAA: Atlas of Protein Hydration is freely available without login at .

A refined technique to calculate finite helical axes from rigid body trackers.

PubMed

McLachlin, Stewart D; Ferreira, Louis M; Dunning, Cynthia E

2014-12-01

Finite helical axes (FHAs) are a potentially effective tool for joint kinematic analysis. Unfortunately, no straightforward guidelines exist for calculating accurate FHAs using prepackaged six degree-of-freedom (6 DOF) rigid body trackers. Thus, this study aimed to: (1) describe a protocol for calculating FHA parameters from 6 DOF rigid body trackers using the screw matrix and (2) to maximize the number of accurate FHAs generated from a given data set using a moving window analysis. Four Optotrak® Smart Markers were used as the rigid body trackers, two moving and two fixed, at different distances from the hinge joint of a custom-machined jig. 6D OF pose information was generated from 51 static positions of the jig rotated and fixed in 0.5 deg increments up to 25 deg. Output metrics included the FHA direction cosines, the rotation about the FHA, the translation along the axis, and the intercept of the FHA with the plane normal to the jig's hinge joint. FHA metrics were calculated using the relative tracker rotation from the starting position, and using a moving window analysis to define a minimum acceptable rotational displacement between the moving tracker data points. Data analysis found all FHA rotations calculated from the starting position were within 0.15 deg of the prescribed jig rotation. FHA intercepts were most stable when determined using trackers closest to the hinge axis. Increasing the moving window size improved the FHA direction cosines and center of rotation accuracy. Window sizes larger than 2 deg had an intercept deviation of less than 1 mm. Furthermore, compared to the 0 deg window size, the 2 deg window had a 90% improvement in FHA intercept precision while generating almost an equivalent number of FHA axes. This work identified a solution to improve FHA calculations for biomechanical researchers looking to describe changes in 3D joint motion.

a Combined Molecular Dynamics and NMR Spectroscopic Protocol for the Conformational Analysis of Oligosaccharides.

NASA Astrophysics Data System (ADS)

Varma, Vikram

A combined experimental and theoretical protocol for the conformational analysis of oligosaccharides is presented. Three disaccharides, methyl alpha - scD-mannopyranosyl-(1 to 3)-alpha- scD-mannopyranoside, methyl beta- scD-galactopyranosyl-(1 to 4)-beta- scD-glucopyranoside, and propyl beta- scD-2-acetamido -2-deoxy glucopyranosyl-(1 to 3)- alpha- scL-rhamnopyranoside, are used to evaluate a protocol for conformational analysis that makes use of molecular dynamics calculations with the CHARMM force field. Dynamics trajectories computed in vacuo and in water are used to calculate time-averaged NMR parameters such as spin-lattice relaxation times (T_1 ), Nuclear Overhauser Enhancements (NOE), and heteronuclear spin-spin coupling constants (^3J _{rm CH}). The calculated NMR parameters are then compared to experimental values and used to evaluate the computational procedure. The energetically accessible conformations are effectively sampled by the simulations. The method has been extended to the conformational analysis of higher-order oligosaccharides corresponding to the cell-wall polysaccharide of the Streptococcus Group A, and the Shigella flexneri Y O-antigen. The Streptococcus Group A cell-wall polysaccharide is comprised of a backbone of rhamnopyranosyl units connected by alternating alpha- scL-(1 to 3) and alpha- scL -(1 to 2) linkages, to which are attached N-acetyl-beta- scD-glucosamine ( beta- scD-GlcpNAc) residues at the 3 positions of the rhamnose backbone.rm A&rm B^'qquad A^'& rm Bqquad Acr[{-alpha}{-}L{-}Rha {it p}{-}(1to2){-alpha }{-}L{-}Rha{it p} {-}(1to3){-alpha}{ -}L{-}Rha{it p}-(1to2) -alpha-L-Rha{it p}{-}(1 to3){-alpha}{-}L{- }Rha{it p}{-}cr&uparrow(1 to3)&uparrow(1to3)crbeta {-}D{-}&rm Glc{it p }NAcqquadbeta{-}D{-}& rm Glc{it p}NAccr&rm C ^'&rm C] A branched trisaccharide (A^' -(C)B), a tetrasaccharide (A^' -(C)B-A), a pentasaccharide (C^' -B^'-A ^'-(C)B), and two hexasaccharides (C^'-B^ '-A^' -(C)B-A) and (A-(C^')B ^'-A^' -(C)B), have been chosen for study. The Shigella flexneri Y O-antigen is a linear polysaccharide that is composed of rhamnose units linked alpha- scL-(1 to 3) and alpha- scL-(1 to 2), interspersed by N-acetyl-beta - scD-glucosamine (beta- scD -GlcpNAc) to form a periodic repeating unit ABCD. &rm A&rm B&rm C&rm Dcr [{-alpha}{-}L {-}Rha{it p}-(1to2){ -alpha}{-}L{-}Rha{it p}{-}(1to3){-alpha} {-}L{-}Rha{it p}{ -}(1to3){-}beta{-}D {-}Glc{it p}NAc{-}(1 to2){-}]_{it n}A heptasaccharide corresponding to the fragment (ABCDA^'B ^'C^' ) of the Shigella flexneri Y polysaccharide has been investigated. The conformational properties of all of the oligosaccharides have been studied using molecular dynamics simulations. Interproton distances derived from ROESY spectra are used to determine the starting conformations of the oligosaccharides used in the dynamics calculations, and dynamics simulations are computed with proton pairs constrained to the ROESY -derived distances, as well as with the constraints removed. These dynamics trajectories are used to calculate ROESY buildup curves with CROSREL, a program that treats cross relaxation by means of a full matrix relaxation approach. The calculated buildup curves compare favorably with the experimental buildup curves. The study demonstrates that molecular dynamics, in conjunction with NMR spectroscopy, can be a useful tool in the understanding of the conformational behavior of oligosaccharides in solution. The results provide a model for antigen topology that can be used to infer some of the critical features of antibody-antigen interactions.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ren, Xiaochen; Singh, Arunima K.; Fang, Lei

Impurity doping in two-dimensional (2D) materials can provide a route to tuning electronic properties, so it is important to be able to determine the distribution of dopant atoms within and between layers. Here we report the totnographic mapping of dopants in layered 2D materials with atomic sensitivity and subnanometer spatial resolution using atom, probe tomography (APT). Also, APT analysis shows that Ag dopes both Bi 2Se 3 and PbSe layers in (PbSe) 5(Bi 2Se 3) 3, and correlations :in the position of Ag atoms suggest a pairing across neighboring Bi 2Se 3 and PbSe layers. Finally, density functional theory (DFT)more » calculations confirm the favorability of substitutional-doping for both Pb and Bi and provide insights into the,observed spatial correlations in dopant locations.« less

Fully automatic segmentation of arbitrarily shaped fiducial markers in cone-beam CT projections

NASA Astrophysics Data System (ADS)

Bertholet, J.; Wan, H.; Toftegaard, J.; Schmidt, M. L.; Chotard, F.; Parikh, P. J.; Poulsen, P. R.

2017-02-01

Radio-opaque fiducial markers of different shapes are often implanted in or near abdominal or thoracic tumors to act as surrogates for the tumor position during radiotherapy. They can be used for real-time treatment adaptation, but this requires a robust, automatic segmentation method able to handle arbitrarily shaped markers in a rotational imaging geometry such as cone-beam computed tomography (CBCT) projection images and intra-treatment images. In this study, we propose a fully automatic dynamic programming (DP) assisted template-based (TB) segmentation method. Based on an initial DP segmentation, the DPTB algorithm generates and uses a 3D marker model to create 2D templates at any projection angle. The 2D templates are used to segment the marker position as the position with highest normalized cross-correlation in a search area centered at the DP segmented position. The accuracy of the DP algorithm and the new DPTB algorithm was quantified as the 2D segmentation error (pixels) compared to a manual ground truth segmentation for 97 markers in the projection images of CBCT scans of 40 patients. Also the fraction of wrong segmentations, defined as 2D errors larger than 5 pixels, was calculated. The mean 2D segmentation error of DP was reduced from 4.1 pixels to 3.0 pixels by DPTB, while the fraction of wrong segmentations was reduced from 17.4% to 6.8%. DPTB allowed rejection of uncertain segmentations as deemed by a low normalized cross-correlation coefficient and contrast-to-noise ratio. For a rejection rate of 9.97%, the sensitivity in detecting wrong segmentations was 67% and the specificity was 94%. The accepted segmentations had a mean segmentation error of 1.8 pixels and 2.5% wrong segmentations.

Description of patellar movement by 3D parameters obtained from dynamic CT acquisition

NASA Astrophysics Data System (ADS)

de Sá Rebelo, Marina; Moreno, Ramon Alfredo; Gobbi, Riccardo Gomes; Camanho, Gilberto Luis; de Ávila, Luiz Francisco Rodrigues; Demange, Marco Kawamura; Pecora, Jose Ricardo; Gutierrez, Marco Antonio

2014-03-01

The patellofemoral joint is critical in the biomechanics of the knee. The patellofemoral instability is one condition that generates pain, functional impairment and often requires surgery as part of orthopedic treatment. The analysis of the patellofemoral dynamics has been performed by several medical image modalities. The clinical parameters assessed are mainly based on 2D measurements, such as the patellar tilt angle and the lateral shift among others. Besides, the acquisition protocols are mostly performed with the leg laid static at fixed angles. The use of helical multi slice CT scanner can allow the capture and display of the joint's movement performed actively by the patient. However, the orthopedic applications of this scanner have not yet been standardized or widespread. In this work we present a method to evaluate the biomechanics of the patellofemoral joint during active contraction using multi slice CT images. This approach can greatly improve the analysis of patellar instability by displaying the physiology during muscle contraction. The movement was evaluated by computing its 3D displacements and rotations from different knee angles. The first processing step registered the images in both angles based on the femuŕs position. The transformation matrix of the patella from the images was then calculated, which provided the rotations and translations performed by the patella from its position in the first image to its position in the second image. Analysis of these parameters for all frames provided real 3D information about the patellar displacement.

Pretest 3-D finite element modeling of the wedge pillar portion of the WIPP (Waste Isolation Pilot Plant) Geomechanical Evaluation (Room G) in situ experiment. [Waste Isolation Pilot Plant

DOE Office of Scientific and Technical Information (OSTI.GOV)

Preece, D.S.

Pretest 3-D finite element calculations have been performed on the wedge pillar portion of the WIPP Geomechanical Evaluation Experiment. The wedge pillar separates two drifts that intersect at an angle of 7.5/sup 0/. Purpose of the experiment is to provide data on the creep behavior of the wedge and progressive failure at the tip. The first set of calculations utilized a symmetry plane on the center-line of the wedge which allowed treatment of the entire configuration by modeling half of the geometry. Two 3-D calculations in this first set were performed with different drift widths to study the influence ofmore » drift size on closure and maximum stress. A cross-section perpendicular to the wedge was also analyzed with 2-D finite element models and the results compared to the 3-D results. In another set of 3-D calculations both drifts were modeled but with less distance between the drifts and the outer boundaries. Results of these calculations are compared with results from the other calculations to better understand the influence of boundary conditions.« less

Ex-vessel neutron dosimetry analysis for westinghouse 4-loop XL pressurized water reactor plant using the RadTrack{sup TM} Code System with the 3D parallel discrete ordinates code RAPTOR-M3G

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, J.; Alpan, F. A.; Fischer, G.A.

2011-07-01

Traditional two-dimensional (2D)/one-dimensional (1D) SYNTHESIS methodology has been widely used to calculate fast neutron (>1.0 MeV) fluence exposure to reactor pressure vessel in the belt-line region. However, it is expected that this methodology cannot provide accurate fast neutron fluence calculation at elevations far above or below the active core region. A three-dimensional (3D) parallel discrete ordinates calculation for ex-vessel neutron dosimetry on a Westinghouse 4-Loop XL Pressurized Water Reactor has been done. It shows good agreement between the calculated results and measured results. Furthermore, the results show very different fast neutron flux values at some of the former plate locationsmore » and elevations above and below an active core than those calculated by a 2D/1D SYNTHESIS method. This indicates that for certain irregular reactor internal structures, where the fast neutron flux has a very strong local effect, it is required to use a 3D transport method to calculate accurate fast neutron exposure. (authors)« less

SU-G-JeP3-05: Geometry Based Transperineal Ultrasound Probe Positioning for Image Guided Radiotherapy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Camps, S; With, P de; Verhaegen, F

2016-06-15

Purpose: The use of ultrasound (US) imaging in radiotherapy is not widespread, primarily due to the need for skilled operators performing the scans. Automation of probe positioning has the potential to remove this need and minimize operator dependence. We introduce an algorithm for obtaining a US probe position that allows good anatomical structure visualization based on clinical requirements. The first application is on 4D transperineal US images of prostate cancer patients. Methods: The algorithm calculates the probe position and orientation using anatomical information provided by a reference CT scan, always available in radiotherapy workflows. As initial test, we apply themore » algorithm on a CIRS pelvic US phantom to obtain a set of possible probe positions. Subsequently, five of these positions are randomly chosen and used to acquire actual US volumes of the phantom. Visual inspection of these volumes reveal if the whole prostate, and adjacent edges of bladder and rectum are fully visualized, as clinically required. In addition, structure positions on the acquired US volumes are compared to predictions of the algorithm. Results: All acquired volumes fulfill the clinical requirements as specified in the previous section. Preliminary quantitative evaluation was performed on thirty consecutive slices of two volumes, on which the structures are easily recognizable. The mean absolute distances (MAD) between actual anatomical structure positions and positions predicted by the algorithm were calculated. This resulted in MAD of 2.4±0.4 mm for prostate, 3.2±0.9 mm for bladder and 3.3±1.3 mm for rectum. Conclusion: Visual inspection and quantitative evaluation show that the algorithm is able to propose probe positions that fulfill all clinical requirements. The obtained MAD is on average 2.9 mm. However, during evaluation we assumed no errors in structure segmentation and probe positioning. In future steps, accurate estimation of these errors will allow for better evaluation of the achieved accuracy.« less

Intramolecular hydrogen bonding in N-salicylideneaniline: FT-IR spectrum and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Moosavi-Tekyeh, Zainab; Dastani, Najmeh

2015-12-01

FT-IR and FT-Raman spectra of N-salicylideneaniline (SAn) and its deuterated analogue (D-SAn) are recorded, and the theoretical calculations are performed on their molecular structures and vibrational frequencies. The same calculations are performed for SAn in different solutions using the polarizable conductor continuum model (CPCM) method. Comparisons between the spectra obtained and the corresponding theoretical calculations are used to assign the vibrational frequencies for these compounds. The spectral behavior of SAn upon deuteration is also used to distinguish the positions of OH vibrational frequencies. The hydrogen bond strength of SAn is investigated by applying the atoms-in-molecules (AIM) theory, natural bond orbital (NBO) analysis, and geometry calculations. The harmonic vibrational frequencies of SAn are calculated at B3LYP and X3LYP levels of theory using 6-31G*, 6-311G**, and 6-311++G** basis sets. The AIM results support a medium hydrogen bonding in SAn. The observed νOH/νOD and γOH/γOD for SAn appear at 2940/2122 and 830/589 cm-1, respectively.

Vibrational and chiroptical spectroscopic characterization of gamma-turn model cyclic tetrapeptides containing two beta-Ala residues.

PubMed

Vass, Elemér; Majer, Zsuzsa; Kohalmy, Krisztina; Hollósi, Miklós

2010-08-01

The optical spectroscopic characterization of gamma-turns in solution is uncertain and their distinction from beta-turns is often difficult. This work reports systematic ECD and vibrational circular dichroism (VCD) spectroscopic studies on gamma-turn model cyclic tetrapeptides cyclo(Ala-beta-Ala-Pro-beta-Ala) (1), cyclo(Pro-beta-Ala-Pro-beta-Ala) (2) and cyclo(Ala-beta-Ala-Ala-beta-Ala) (3). Conformational analysis performed at the 6-31G(d)/B3LYP level of theory using an adequate PCM solvent model predicted one predominant conformer for 1-3, featuring two inverse gamma-turns. The ECD spectra in ACN of 1 and 2 are characterized by a negative n-->pi* band near 230 nm and a positive pi-->pi* band below 200 nm with a long wavelength shoulder. The ECD spectra in TFE of 1-3 show similar spectra with blue-shifted bands. The VCD spectra in ACN-d(3) of 1 and 2 show a +/-/+/- amide I sign pattern resulting from four uncoupled vibrations in the case of 1 and a sequence of two positive couplets in the case of 2. A -/+/+/- amide I VCD pattern was measured for 3 in TFE-d(2). All three peptides give a positive couplet or couplet-like feature (+/-) in the amide II region. VCD spectroscopy, in agreement with theoretical calculations revealed that low frequency amide I vibrations (at approximately 1630 cm(-1) or below) are indicative of a C(7) H-bonded inverse gamma-turns with Pro in position 2, while gamma-turns encompassing Ala absorb at higher frequency (above 1645 cm(-1)). Copyright 2010 Wiley-Liss, Inc.

SU-F-T-177: Impacts of Gantry Angle Dependent Scanning Beam Properties for Proton Treatment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lin, Y; Clasie, B; Lu, H

Purpose: In pencil beam scanning (PBS), the delivered spot MU, position and size are slightly different at different gantry angles. We investigated the level of delivery uncertainty at different gantry angles through a log file analysis. Methods: 34 PBS fields covering full 360 degrees gantry angle spread were collected retrospectively from 28 patients treated at our institution. All fields were delivered at zero gantry angle and the prescribed gantry angle, and measured at isocenter with the MatriXX 2D array detector at the prescribed gantry angle. The machine log files were analyzed to extract the delivered MU per spot and themore » beam position from the strip ionization chambers in the treatment nozzle. The beam size was separately measured as a function of gantry angle and beam energy. Using this information, the dose was calculated in a water phantom at both gantry angles and compared to the measurement using the 3D γ-index at 2mm/2%. Results: The spot-by-spot difference between the beam position in the log files from the delivery at the two gantry angles has a mean of 0.3 and 0.4 mm and a standard deviation of 0.6 and 0.7 mm for × and y directions, respectively. Similarly, the spot-by-spot difference between the MU in the log files from the delivery at the two gantry angles has a mean 0.01% and a standard deviation of 0.7%. These small deviations lead to an excellent agreement in dose calculations with an average γ pass rate for all fields being approximately 99.7%. When each calculation is compared to the measurement, a high correlation in γ was also found. Conclusion: Using machine logs files, we verified that PBS beam delivery at different gantry angles are sufficiently small and the planned spot position and MU. This study brings us one step closer to simplifying our patient-specific QA.« less

New generation of docking programs: Supercomputer validation of force fields and quantum-chemical methods for docking.

PubMed

Sulimov, Alexey V; Kutov, Danil C; Katkova, Ekaterina V; Ilin, Ivan S; Sulimov, Vladimir B

2017-11-01

Discovery of new inhibitors of the protein associated with a given disease is the initial and most important stage of the whole process of the rational development of new pharmaceutical substances. New inhibitors block the active site of the target protein and the disease is cured. Computer-aided molecular modeling can considerably increase effectiveness of new inhibitors development. Reliable predictions of the target protein inhibition by a small molecule, ligand, is defined by the accuracy of docking programs. Such programs position a ligand in the target protein and estimate the protein-ligand binding energy. Positioning accuracy of modern docking programs is satisfactory. However, the accuracy of binding energy calculations is too low to predict good inhibitors. For effective application of docking programs to new inhibitors development the accuracy of binding energy calculations should be higher than 1kcal/mol. Reasons of limited accuracy of modern docking programs are discussed. One of the most important aspects limiting this accuracy is imperfection of protein-ligand energy calculations. Results of supercomputer validation of several force fields and quantum-chemical methods for docking are presented. The validation was performed by quasi-docking as follows. First, the low energy minima spectra of 16 protein-ligand complexes were found by exhaustive minima search in the MMFF94 force field. Second, energies of the lowest 8192 minima are recalculated with CHARMM force field and PM6-D3H4X and PM7 quantum-chemical methods for each complex. The analysis of minima energies reveals the docking positioning accuracies of the PM7 and PM6-D3H4X quantum-chemical methods and the CHARMM force field are close to one another and they are better than the positioning accuracy of the MMFF94 force field. Copyright © 2017 Elsevier Inc. All rights reserved.

Piezoresistive position microsensors with ppm-accuracy

NASA Astrophysics Data System (ADS)

Stavrov, Vladimir; Shulev, Assen; Stavreva, Galina; Todorov, Vencislav

2015-05-01

In this article, the relation between position accuracy and the number of simultaneously measured values, such as coordinates, has been analyzed. Based on this, a conceptual layout of MEMS devices (microsensors) for multidimensional position monitoring comprising a single anchored and a single actuated part has been developed. Both parts are connected with a plurality of micromechanical flexures, and each flexure includes position detecting cantilevers. Microsensors having detecting cantilevers oriented in X and Y direction have been designed and prototyped. Experimentally measured results at characterization of 1D, 2D and 3D position microsensors are reported as well. Exploiting different flexure layouts, a travel range between 50μm and 1.8mm and sensors' sensitivity in the range between 30μV/μm and 5mV/μm@ 1V DC supply voltage have been demonstrated. A method for accurate calculation of all three Cartesian coordinates, based on measurement of at least three microsensors' signals has also been described. The analyses of experimental results prove the capability of position monitoring with ppm-(part per million) accuracy. The technology for fabrication of MEMS devices with sidewall embedded piezoresistors removes restrictions in strong improvement of their usability for position sensing with a high accuracy. The present study is, also a part of a common strategy for developing a novel MEMS-based platform for simultaneous accurate measurement of various physical values when they are transduced to a change of position.

Study of the counting efficiency of a WBC setup by using a computational 3D human body library in sitting position based on polygonal mesh surfaces.

PubMed

Fonseca, T C Ferreira; Bogaerts, R; Lebacq, A L; Mihailescu, C L; Vanhavere, F

2014-04-01

A realistic computational 3D human body library, called MaMP and FeMP (Male and Female Mesh Phantoms), based on polygonal mesh surface geometry, has been created to be used for numerical calibration of the whole body counter (WBC) system of the nuclear power plant (NPP) in Doel, Belgium. The main objective was to create flexible computational models varying in gender, body height, and mass for studying the morphology-induced variation of the detector counting efficiency (CE) and reducing the measurement uncertainties. First, the counting room and an HPGe detector were modeled using MCNPX (Monte Carlo radiation transport code). The validation of the model was carried out for different sample-detector geometries with point sources and a physical phantom. Second, CE values were calculated for a total of 36 different mesh phantoms in a seated position using the validated Monte Carlo model. This paper reports on the validation process of the in vivo whole body system and the CE calculated for different body heights and weights. The results reveal that the CE is strongly dependent on the individual body shape, size, and gender and may vary by a factor of 1.5 to 3 depending on the morphology aspects of the individual to be measured.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lu, Yuan; Zuo, Xu, E-mail: xzuo@nankai.edu.cn; Feng, Min

Motivated by recent theoretical predications for Dirac cone in two-dimensional (2D) triangular lattice [H. Ishizuka, Phys. Rev. Lett. 109, 237207 (2012)], first-principles studies are performed to predict Dirac cones in artificial structures of 3d transitional-metals (TM = Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) doped Mg-Al spinels. In investigated artificial structures, TM dopants substitute specific positions of the B sub-lattice in Mg-Al spinel, and form a quasi-2D triangular lattice in the a-b plane. Calculated results illustrate the existence of the spin-polarized Dirac cones formed in d-wave bands at (around) the K-point in the momentum space. The study provides a promisingmore » route for engineering Dirac physics in condensed matters.« less

The numerical study of the rake angle of impeller blade in centrifugal compressor

NASA Astrophysics Data System (ADS)

Drozdov, A.; Galerkin, Y.

2017-08-01

Investigated impellers have blade surfaces formed by straight generatrix. Blade profiles on shroud and disc surfaces are optimized by velocity diagram control (inviscid, quasi-three dimensional calculations). The blade profiles at hub and shroud blade-to-blade surfaces must be coordinated. A designer can choose the generatrix position at a trailing edge for it. The position is defined by the rake angle that is the angle between a trailing edge generatrix and a meridional plane. Two stages with 3D impellers, vaneless diffusers and return channels were investigated. Seven candidates of impellers of these stages with rake angles in range plus-minus 30 degrees were designed and investigated by quasi-three-dimensional inviscid calculation. CFD-calculations were made for the stages with these impellers. The optimal rake angle is minus 20 degrees for the high flow rate impeller due to lesser blade surface area and favorable meridian velocity field. Zero rake angle is optimal for the medium flow rate impeller where blade surface area is not so important. The combination of inviscid and viscid calculations is the informative instrument for further studies.

Dose calculation and verification of the Vero gimbal tracking treatment delivery

NASA Astrophysics Data System (ADS)

Prasetio, H.; Wölfelschneider, J.; Ziegler, M.; Serpa, M.; Witulla, B.; Bert, C.

2018-02-01

The Vero linear accelerator delivers dynamic tumor tracking (DTT) treatment using a gimbal motion. However, the availability of treatment planning systems (TPS) to simulate DTT is limited. This study aims to implement and verify the gimbal tracking beam geometry in the dose calculation. Gimbal tracking was implemented by rotating the reference CT outside the TPS according to the ring, gantry, and gimbal tracking position obtained from the tracking log file. The dose was calculated using these rotated CTs. The geometric accuracy was verified by comparing calculated and measured film response using a ball bearing phantom. The dose was verified by comparing calculated 2D dose distributions and film measurements in a ball bearing and a homogeneous phantom using a gamma criterion of 2%/2 mm. The effect of implementing the gimbal tracking beam geometry in a 3D patient data dose calculation was evaluated using dose volume histograms (DVH). Geometrically, the gimbal tracking implementation accuracy was  <0.94 mm. The isodose lines agreed with the film measurement. The largest dose difference of 9.4% was observed at maximum tilt positions with an isocenter and target separation of 17.51 mm. Dosimetrically, gamma passing rates were  >98.4%. The introduction of the gimbal tracking beam geometry in the dose calculation shifted the DVH curves by 0.05%-1.26% for the phantom geometry and by 5.59% for the patient CT dataset. This study successfully demonstrates a method to incorporate the gimbal tracking beam geometry into dose calculations. By combining CT rotation and MU distribution according to the log file, the TPS was able to simulate the Vero tracking treatment dose delivery. The DVH analysis from the gimbal tracking dose calculation revealed changes in the dose distribution during gimbal DTT that are not visible with static dose calculations.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sen, A

Purpose: Accuboost treatment planning uses dwell times from a nomogram designed with Monte Carlo calculations for round and D-shaped applicators. A quick dose calculation method has been developed for verification of the HDR Brachytherapy dose as a second check. Methods: Accuboost breast treatment uses several round and D-shaped applicators to be used non-invasively with an Ir-192 source from a HDR Brachytherapy afterloader after the breast is compressed in a mammographic unit for localization. The breast thickness, source activity, the prescription dose and the applicator size are entered into a nomogram spreadsheet which gives the dwell times to be manually enteredmore » into the delivery computer. Approximating the HDR Ir-192 as a point source, and knowing the geometry of the round and D-applicators, the distances from the source positions to the midpoint of the central plane are calculated. Using the exposure constant of Ir-192 and medium as human tissue, the dose at a point is calculated as: D(cGy) = 1.254 × A × t/R2, where A is the activity in Ci, t is the dwell time in sec and R is the distance in cm. The dose from each dwell position is added to get the total dose. Results: Each fraction is delivered in two compressions: cranio-caudally and medial-laterally. A typical APBI treatment in 10 fractions requires 20 compressions. For a patient treated with D45 applicators and an average of 5.22 cm thickness, this calculation was 1.63 % higher than the prescription. For another patient using D53 applicators in the CC direction and 7 cm SDO applicators in the ML direction, this calculation was 1.31 % lower than the prescription. Conclusion: This is a simple and quick method to double check the dose on the central plane for Accuboost treatment.« less

Intrinsic spatial resolution evaluation of the X'tal cube PET detector based on a 3D crystal block segmented by laser processing.

PubMed

Yoshida, Eiji; Tashima, Hideaki; Inadama, Naoko; Nishikido, Fumihiko; Moriya, Takahiro; Omura, Tomohide; Watanabe, Mitsuo; Murayama, Hideo; Yamaya, Taiga

2013-01-01

The X'tal cube is a depth-of-interaction (DOI)-PET detector which is aimed at obtaining isotropic resolution by effective readout of scintillation photons from the six sides of a crystal block. The X'tal cube is composed of the 3D crystal block with isotropic resolution and arrays of multi-pixel photon counters (MPPCs). In this study, to fabricate the 3D crystal block efficiently and precisely, we applied a sub-surface laser engraving (SSLE) technique to a monolithic crystal block instead of gluing segmented small crystals. The SSLE technique provided micro-crack walls which carve a groove into a monolithic scintillator block. Using the fabricated X'tal cube, we evaluated its intrinsic spatial resolution to show a proof of concept of isotropic resolution. The 3D grids of 2 mm pitch were fabricated into an 18 × 18 × 18 mm(3) monolithic lutetium yttrium orthosilicate (LYSO) crystal by the SSLE technique. 4 × 4 MPPCs were optically coupled to each surface of the crystal block. The X'tal cube was uniformly irradiated by (22)Na gamma rays, and all of the 3D grids on the 3D position histogram were separated clearly by an Anger-type calculation from the 96-channel MPPC signals. Response functions of the X'tal cube were measured by scanning with a (22)Na point source. The gamma-ray beam with a 1.0 mm slit was scanned in 0.25 mm steps by positioning of the X'tal cube at vertical and 45° incident angles. The average FWHM resolution at both incident angles was 2.1 mm. Therefore, we confirmed the isotropic spatial resolution performance of the X'tal cube.

Scaled Quantum Mechanical scale factors for vibrational calculations using alternate polarized and augmented basis sets with the B3LYP density functional calculation model

NASA Astrophysics Data System (ADS)

Legler, C. R.; Brown, N. R.; Dunbar, R. A.; Harness, M. D.; Nguyen, K.; Oyewole, O.; Collier, W. B.

2015-06-01

The Scaled Quantum Mechanical (SQM) method of scaling calculated force constants to predict theoretically calculated vibrational frequencies is expanded to include a broad array of polarized and augmented basis sets based on the split valence 6-31G and 6-311G basis sets with the B3LYP density functional. Pulay's original choice of a single polarized 6-31G(d) basis coupled with a B3LYP functional remains the most computationally economical choice for scaled frequency calculations. But it can be improved upon with additional polarization functions and added diffuse functions for complex molecular systems. The new scale factors for the B3LYP density functional and the 6-31G, 6-31G(d), 6-31G(d,p), 6-31G+(d,p), 6-31G++(d,p), 6-311G, 6-311G(d), 6-311G(d,p), 6-311G+(d,p), 6-311G++(d,p), 6-311G(2d,p), 6-311G++(2d,p), 6-311G++(df,p) basis sets are shown. The double d polarized models did not perform as well and the source of the decreased accuracy was investigated. An alternate system of generating internal coordinates that uses the out-of plane wagging coordinate whenever it is possible; makes vibrational assignments via potential energy distributions more meaningful. Automated software to produce SQM scaled vibrational calculations from different molecular orbital packages is presented.

Coriolis analysis of several high-resolution infrared bands of bicyclo[111]pentane-d0 and -d1

DOE Office of Scientific and Technical Information (OSTI.GOV)

Perry, A.; Martin, M. A.; Nibler, J. W.

High resolution infrared absorption spectra have been analyzed for two bicyclo[1.1.1]pentane isotopologues, C5H8 (-d0) and C5H7D (-d1), where in the latter the D-atom replaces a hydrogen on the C3 symmetry axis such that the molecular symmetry is reduced from D3h to C3v. Two (a2") parallel bands, ν17 and ν18, of bicyclopentane-d0 were studied and the former was found to be profoundly affected by Coriolis coupling with the nearby (e') perpendicular band, ν11. Weaker coupling was observed between the ν18 band and the nearby ν13(e') band, for which fewer transitions could be assigned. For bicyclopentane-d1, the ν5 parallel band was alsomore » studied along with the nearby ν15(e') band to which it is coupled through a similar type of Coriolis resonance. For both isotopologues, quantum calculations (B3LYP/cc-pVTZ) done at the anharmonic level were very helpful in unraveling the complexities caused by the Coriolis interactions, provided that care is taken in identifying the effect of any Coriolis resonances in the theoretical values of aB and q rovibrational parameters. The ground state B0 constants were found to be 0.2399412(2) and 0.2267506(11) cm-1 for the -d0 and -d1 isotopologues. The difference yields an Rs substitution value of 2.0309(2) Å for the position of the axial H atom relative to the -d0 center of mass, a result in good accord with a corresponding Ra value of 2.044(6) Å from electron diffraction data. For both isotopologues, the theoretical results from the quantum calculations are in good agreement with all corresponding values determined from the spectra.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rey, Michaël, E-mail: michael.rey@univ-reims.fr; Tyuterev, Vladimir G.; Nikitin, Andrei V.

Accurate variational high-resolution spectra calculations in the range 0-8000 cm{sup −1} are reported for the first time for the monodeutered methane ({sup 12}CH{sub 3}D). Global calculations were performed by using recent ab initio surfaces for line positions and line intensities derived from the main isotopologue {sup 12}CH{sub 4}. Calculation of excited vibrational levels and high-J rovibrational states is described by using the normal mode Eckart-Watson Hamiltonian combined with irreducible tensor formalism and appropriate numerical procedures for solving the quantum nuclear motion problem. The isotopic H→D substitution is studied in details by means of symmetry and nonlinear normal mode coordinate transformations.more » Theoretical spectra predictions are given up to J = 25 and compared with the HITRAN 2012 database representing a compilation of line lists derived from analyses of experimental spectra. The results are in very good agreement with available empirical data suggesting that a large number of yet unassigned lines in observed spectra could be identified and modeled using the present approach.« less

The evaluation of a 2D diode array in “magic phantom” for use in high dose rate brachytherapy pretreatment quality assurance

DOE Office of Scientific and Technical Information (OSTI.GOV)

Espinoza, A.; Petasecca, M.; Fuduli, I.

2015-02-15

Purpose: High dose rate (HDR) brachytherapy is a treatment method that is used increasingly worldwide. The development of a sound quality assurance program for the verification of treatment deliveries can be challenging due to the high source activity utilized and the need for precise measurements of dwell positions and times. This paper describes the application of a novel phantom, based on a 2D 11 × 11 diode array detection system, named “magic phantom” (MPh), to accurately measure plan dwell positions and times, compare them directly to the treatment plan, determine errors in treatment delivery, and calculate absorbed dose. Methods: Themore » magic phantom system was CT scanned and a 20 catheter plan was generated to simulate a nonspecific treatment scenario. This plan was delivered to the MPh and, using a custom developed software suite, the dwell positions and times were measured and compared to the plan. The original plan was also modified, with changes not disclosed to the primary authors, and measured again using the device and software to determine the modifications. A new metric, the “position–time gamma index,” was developed to quantify the quality of a treatment delivery when compared to the treatment plan. The MPh was evaluated to determine the minimum measurable dwell time and step size. The incorporation of the TG-43U1 formalism directly into the software allows for dose calculations to be made based on the measured plan. The estimated dose distributions calculated by the software were compared to the treatment plan and to calibrated EBT3 film, using the 2D gamma analysis method. Results: For the original plan, the magic phantom system was capable of measuring all dwell points and dwell times and the majority were found to be within 0.93 mm and 0.25 s, respectively, from the plan. By measuring the altered plan and comparing it to the unmodified treatment plan, the use of the position–time gamma index showed that all modifications made could be readily detected. The MPh was able to measure dwell times down to 0.067 ± 0.001 s and planned dwell positions separated by 1 mm. The dose calculation carried out by the MPh software was found to be in agreement with values calculated by the treatment planning system within 0.75%. Using the 2D gamma index, the dose map of the MPh plane and measured EBT3 were found to have a pass rate of over 95% when compared to the original plan. Conclusions: The application of this magic phantom quality assurance system to HDR brachytherapy has demonstrated promising ability to perform the verification of treatment plans, based upon the measured dwell positions and times. The introduction of the quantitative position–time gamma index allows for direct comparison of measured parameters against the plan and could be used prior to patient treatment to ensure accurate delivery.« less

Performance Evaluation of sUAS Equipped with Velodyne HDL-32E LiDAR Sensor

NASA Astrophysics Data System (ADS)

Jozkow, G.; Wieczorek, P.; Karpina, M.; Walicka, A.; Borkowski, A.

2017-08-01

The Velodyne HDL-32E laser scanner is used more frequently as main mapping sensor in small commercial UASs. However, there is still little information about the actual accuracy of point clouds collected with such UASs. This work evaluates empirically the accuracy of the point cloud collected with such UAS. Accuracy assessment was conducted in four aspects: impact of sensors on theoretical point cloud accuracy, trajectory reconstruction quality, and internal and absolute point cloud accuracies. Theoretical point cloud accuracy was evaluated by calculating 3D position error knowing errors of used sensors. The quality of trajectory reconstruction was assessed by comparing position and attitude differences from forward and reverse EKF solution. Internal and absolute accuracies were evaluated by fitting planes to 8 point cloud samples extracted for planar surfaces. In addition, the absolute accuracy was also determined by calculating point 3D distances between LiDAR UAS and reference TLS point clouds. Test data consisted of point clouds collected in two separate flights performed over the same area. Executed experiments showed that in tested UAS, the trajectory reconstruction, especially attitude, has significant impact on point cloud accuracy. Estimated absolute accuracy of point clouds collected during both test flights was better than 10 cm, thus investigated UAS fits mapping-grade category.

Simultaneous acquisition of 3D shape and deformation by combination of interferometric and correlation-based laser speckle metrology.

PubMed

Dekiff, Markus; Berssenbrügge, Philipp; Kemper, Björn; Denz, Cornelia; Dirksen, Dieter

2015-12-01

A metrology system combining three laser speckle measurement techniques for simultaneous determination of 3D shape and micro- and macroscopic deformations is presented. While microscopic deformations are determined by a combination of Digital Holographic Interferometry (DHI) and Digital Speckle Photography (DSP), macroscopic 3D shape, position and deformation are retrieved by photogrammetry based on digital image correlation of a projected laser speckle pattern. The photogrammetrically obtained data extend the measurement range of the DHI-DSP system and also increase the accuracy of the calculation of the sensitivity vector. Furthermore, a precise assignment of microscopic displacements to the object's macroscopic shape for enhanced visualization is achieved. The approach allows for fast measurements with a simple setup. Key parameters of the system are optimized, and its precision and measurement range are demonstrated. As application examples, the deformation of a mandible model and the shrinkage of dental impression material are measured.

3D evaluation of the effect of disinfectants on dimensional accuracy and stability of two elastomeric impression materials.

PubMed

Soganci, Gokce; Cinar, Duygu; Caglar, Alper; Yagiz, Ayberk

2018-05-31

The aim of this study was to determine and compare the dimensional changes of polyether and vinyl polyether siloxane impression materials under immersion disinfection with two different disinfectants in three time periods. Impressions were obtained from an edentulous master model. Sodium hypochlorite (5.25%) and glutaraldehyde (2%) were used for disinfection and measurements were done 30 min later after making impression before disinfection, after required disinfection period (10 min), and after 24 h storage at room temperature. Impressions were scanned using 3D scanner with 10 microns accuracy and 3D software was used to evaluate the dimensional changes with superimpositioning. Positive and negative deviations were calculated and compared with master model. There was no significant difference between two elastomeric impression materials (p>0.05). It was concluded that dimensional accuracy and stability of two impression materials were excellent and similar.

Automatic Construction of 3D Basic-Semantic Models of Inhabited Interiors Using Laser Scanners and RFID Sensors

PubMed Central

Valero, Enrique; Adan, Antonio; Cerrada, Carlos

2012-01-01

This paper is focused on the automatic construction of 3D basic-semantic models of inhabited interiors using laser scanners with the help of RFID technologies. This is an innovative approach, in whose field scarce publications exist. The general strategy consists of carrying out a selective and sequential segmentation from the cloud of points by means of different algorithms which depend on the information that the RFID tags provide. The identification of basic elements of the scene, such as walls, floor, ceiling, windows, doors, tables, chairs and cabinets, and the positioning of their corresponding models can then be calculated. The fusion of both technologies thus allows a simplified 3D semantic indoor model to be obtained. This method has been tested in real scenes under difficult clutter and occlusion conditions, and has yielded promising results. PMID:22778609

An investigation of the ionospheric D region at sunrise

NASA Technical Reports Server (NTRS)

Turco, R. P.; Sechrist, C. F., Jr.

1970-01-01

The growth over sunrise of the C and D layers of the ionosphere is investigated. The model which is analyzed includes the negative ion species O(-), O2(-), O3(-), O4(-), NO3(-), CO3(-), and CO4(-). Ionization sources due to galactic cosmic rays, precipitated electrons, ionization of NO by scattered Lyman alpha radiation, and the direct solar radiation ionization are also included. The photodetachment of most of the negative ions is discussed, as well as the time variation of these parameters. The time variations of the electron, negative ion, and positive ion densities are calculated over sunrise. From these data, the mesospheric C and D layer development is plotted. Several model parameters are varied until the best agreement with experimentally determined electron densities is obtained. The results are discussed in light of several atmospheric parameters including the O and NO concentrations and the electron-ion recombination coefficient.

TU-F-17A-05: Calculating Tumor Trajectory and Dose-Of-The-Day for Highly Mobile Tumors Using Cone-Beam CT Projections

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jones, B; Miften, M

2014-06-15

Purpose: Cone-beam CT (CBCT) projection images provide anatomical data in real-time over several respiratory cycles, forming a comprehensive picture of tumor movement. We developed a method using these projections to determine the trajectory and dose of highly mobile tumors during each fraction of treatment. Methods: CBCT images of a respiration phantom were acquired, where the trajectory mimicked a lung tumor with high amplitude (2.4 cm) and hysteresis. A template-matching algorithm was used to identify the location of a steel BB in each projection. A Gaussian probability density function for tumor position was calculated which best fit the observed trajectory ofmore » the BB in the imager geometry. Two methods to improve the accuracy of tumor track reconstruction were investigated: first, using respiratory phase information to refine the trajectory estimation, and second, using the Monte Carlo method to sample the estimated Gaussian tumor position distribution. 15 clinically-drawn abdominal/lung CTV volumes were used to evaluate the accuracy of the proposed methods by comparing the known and calculated BB trajectories. Results: With all methods, the mean position of the BB was determined with accuracy better than 0.1 mm, and root-mean-square (RMS) trajectory errors were lower than 5% of marker amplitude. Use of respiratory phase information decreased RMS errors by 30%, and decreased the fraction of large errors (>3 mm) by half. Mean dose to the clinical volumes was calculated with an average error of 0.1% and average absolute error of 0.3%. Dosimetric parameters D90/D95 were determined within 0.5% of maximum dose. Monte-Carlo sampling increased RMS trajectory and dosimetric errors slightly, but prevented over-estimation of dose in trajectories with high noise. Conclusions: Tumor trajectory and dose-of-the-day were accurately calculated using CBCT projections. This technique provides a widely-available method to evaluate highly-mobile tumors, and could facilitate better strategies to mitigate or compensate for motion during SBRT.« less

Micro-XANES Determination Fe Speciation in Natural Basalts at Mantle-Relevant fO2

NASA Astrophysics Data System (ADS)

Fischer, R.; Cottrell, E.; Lanzirotti, A.; Kelley, K. A.

2007-12-01

We demonstrate that the oxidation state of iron (Fe3+/ΣFe) can be determined with a precision of ±0.02 (10% relative) on natural basalt glasses at mantle-relevant fO2 using Fe K-edge X-ray absorption near edge structure (XANES) spectroscopy. This is equivalent to ±0.25 log unit resolution relative to the QFM buffer. Precise determination of the oxidation state over this narrow range (Fe3+/ΣFe=0.06-0.30) and at low fO2 (down to QFM-2) relies on appropriate standards, high spectral resolution, and highly reproducible methods for extracting the pre-edge centroid position. We equilibrated natural tholeiite powder in a CO/CO2 gas mixing furnace at 1350°C from QFM-3 to QFM+2 to create six glasses of known Fe3+/ΣFe, independently determined by Mössbauer spectroscopy. XANES spectra were collected at station X26A at NSLS, Brookhaven Natl. Lab, in fluorescence mode (9 element Ge array detector) using both Si(111) and Si(311) monochromators. Generally, the energy position of the 1s→3d (pre-edge) transition centroid is the most sensitive monitor of Fe oxidation state using XANES. For the mixture of Fe oxidation states in these glasses and the resulting coordination geometries, the pre-edge spectra are best defined by two multiple 3d crystal field transitions. The Si(311) monochromator, with higher energy resolution, substantially improved spectral resolution for the 1s→3d transition. Dwell times of 5s at 0.1eV intervals across the pre-edge region yielded spectra with the 1s→3d transition peaks clearly resolved. The pre-edge centroid position is highly sensitive to the background subtraction and peak fitting procedures. Differences in fitting models result in small but significant differences in the calculated peak area of each pre-edge multiplet, and the relative contribution of each peak to the calculated centroid. We assessed several schemes and obtained robust centroid positions by simultaneously fitting the background with a damped harmonic oscillator (DHO) function and pre-edge features with two Gaussians over a sub-sample of the pre-edge region (7110-7120 eV). We found that the relation between Fe3+/ΣFe and the centroid energy is non-linear over this fO2 range, which is expected if the coordination environment changes with oxidation state. ΔQFM is linearly related (R2=0.99) to the centroid position. This new calibration allows the oxidation states of natural mantle melts to be discriminated with high spatial resolution (9μm). We apply the new calibration to determination of Fe3+/ΣFe in natural basaltic glasses and olivine-hosted glass inclusions (Cottrell et al. & Kelley et al., this meeting).

Spectroscopic (FT-IR and FT-Raman) investigation, first order hyperpolarizability, NBO, HOMO-LUMO and MEP analysis of 6-nitrochromone by ab initio and density functional theory calculations

NASA Astrophysics Data System (ADS)

Senthil kumar, J.; Jeyavijayan, S.; Arivazhagan, M.

2015-02-01

The vibrational spectral analysis is carried out using FT-Raman and FT-IR spectroscopy in the range 3500-50 cm-1 and 4000-400 cm-1, respectively, for 6-nitrochromone (6NC). The molecular structure, fundamental vibrational frequencies and intensity of the vibrational bands are interpreted with the aid of structure optimization and normal coordinates force field calculation based on ab initio HF and DFT gradient calculations employing the HF/6-311++G(d,p) and B3LYP/6-311++G(d,p) basis set. Stability of the molecule has been analyzed using NBO analysis. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Thermodynamic properties like entropy, heat capacity, zero-point energy and Mulliken's charge analysis have been calculated for the 6NC. The complete assignments were performed on the basis of total energy distribution (TED) of the vibrational modes with scaled quantum mechanical (SQM) method. The MEP map shows the negative potential sites are on oxygen atoms as well as the positive potential sites are around the hydrogen atoms.

A flexible new method for 3D measurement based on multi-view image sequences

NASA Astrophysics Data System (ADS)

Cui, Haihua; Zhao, Zhimin; Cheng, Xiaosheng; Guo, Changye; Jia, Huayu

2016-11-01

Three-dimensional measurement is the base part for reverse engineering. The paper developed a new flexible and fast optical measurement method based on multi-view geometry theory. At first, feature points are detected and matched with improved SIFT algorithm. The Hellinger Kernel is used to estimate the histogram distance instead of traditional Euclidean distance, which is immunity to the weak texture image; then a new filter three-principle for filtering the calculation of essential matrix is designed, the essential matrix is calculated using the improved a Contrario Ransac filter method. One view point cloud is constructed accurately with two view images; after this, the overlapped features are used to eliminate the accumulated errors caused by added view images, which improved the camera's position precision. At last, the method is verified with the application of dental restoration CAD/CAM, experiment results show that the proposed method is fast, accurate and flexible for tooth 3D measurement.

The Earth is flat when personally significant experiences with the sphericity of the Earth are absent.

PubMed

Carbon, Claus-Christian

2010-07-01

Participants with personal and without personal experiences with the Earth as a sphere estimated large-scale distances between six cities located on different continents. Cognitive distances were submitted to a specific multidimensional scaling algorithm in the 3D Euclidean space with the constraint that all cities had to lie on the same sphere. A simulation was run that calculated respective 3D configurations of the city positions for a wide range of radii of the proposed sphere. People who had personally experienced the Earth as a sphere, at least once in their lifetime, showed a clear optimal solution of the multidimensional scaling (MDS) routine with a mean radius deviating only 8% from the actual radius of the Earth. In contrast, the calculated configurations for people without any personal experience with the Earth as a sphere were compatible with a cognitive concept of a flat Earth. 2010 Elsevier B.V. All rights reserved.

Th-Based Endohedral Metallofullerenes: Anomalous Metal Position and Significant Metal-Cage Covalent Interactions with the Involvement of Th 5f Orbitals.

PubMed

Li, Ying; Yang, Le; Liu, Chang; Hou, Qinghua; Jin, Peng; Lu, Xing

2018-05-29

Endohedral metallofullerenes (EMFs) containing actinides are rather intriguing due to potential 5f-orbital participation in the metal-metal or metal-cage bonding. In this work, density functional theory calculations first characterized the structure of recently synthesized ThC 74 as Th@ D 3 h (14246)-C 74 . We found that the thorium atom adopts an unusual off-axis position inside cage due to small metal ion size and the requirement of large coordination number, which phenomenon was further extended to other Th-based EMFs. Significantly, besides the strong metal-cage electrostatic attractions, topological and orbital analysis revealed that all the investigated Th-based EMFs exhibit obvious covalent interactions between metal and cage with substantial contribution from the Th 5f orbitals. The encapsulation by fullerenes is thus proposed as a practical pathway toward the f-orbital covalency for thorium. Interestingly, the anomalous internal position of Th led to a novel three-dimensional metal trajectory at elevated temperatures in the D 3 h -C 74 cavity, as elucidated by the static computations and molecular dynamic simulations.

Density Functional Theory Study of the Reaction between d0 Tungsten Alkylidyne Complexes and H2O: Addition versus Hydrolysis.

PubMed

Chen, Ping; Zhang, Linxing; Xue, Zi-Ling; Wu, Yun-Dong; Zhang, Xinhao

2017-06-19

The reactions of early-transition-metal complexes with H 2 O have been investigated. An understanding of these elementary steps promotes the design of precursors for the preparation of metal oxide materials or supported heterogeneous catalysts. Density functional theory (DFT) calculations have been conducted to investigate two elementary steps of the reactions between tungsten alkylidyne complexes and H 2 O, i.e., the addition of H 2 O to the W≡C bond and ligand hydrolysis. Four tungsten alkylidyne complexes, W(≡CSiMe 3 )(CH 2 SiMe 3 ) 3 (A-1), W(≡CSiMe 3 )(CH 2 t Bu) 3 (B-1), W(≡C t Bu)(CH 2 t Bu) 3 (C-1), and W(≡C t Bu)(O t Bu) 3 (D-1), have been compared. The DFT studies provide an energy profile of the two competing pathways. An additional H 2 O molecule can serve as a proton shuttle, accelerating the H 2 O addition reaction. The effect of atoms at the α and β positions has also been examined. Because the lone-pair electrons of an O atom at the α position can interact with the orbital of the proton, the barrier of the ligand-hydrolysis reaction for D-1 is dramatically reduced. Both the electronic and steric effects of the silyl group at the β position lower the barriers of both the H 2 O addition and ligand-hydrolysis reactions. These new mechanistic findings may lead to the further development of metal complex precursors.

Energy of charged states in the acetanilide crystal: trapping of charge-transfer states at vacancies as a possible mechanism for optical damage.

PubMed

Tsiaousis, D; Munn, R W

2004-04-15

Calculations for the acetanilide crystal yield the effective polarizability (16.6 A(3)), local electric field tensor, effective dipole moment (5.41 D), and dipole-dipole energy (-12.8 kJ/mol). Fourier-transform techniques are used to calculate the polarization energy P for a single charge in the perfect crystal (-1.16 eV); the charge-dipole energy W(D) is zero if the crystal carries no bulk dipole moment. Polarization energies for charge-transfer (CT) pairs combine with the Coulomb energy E(C) to give the screened Coulomb energy E(scr); screening is nearly isotropic, with E(scr) approximately E(C)/2.7. For CT pairs W(D) reduces to a term deltaW(D) arising from the interaction of the charge on each ion with the change in dipole moment on the other ion relative to the neutral molecule. The dipole moments calculated by density-functional theory methods with the B3LYP functional at the 6-311++G(**) level are 3.62 D for the neutral molecule, changing to 7.13 D and 4.38 D for the anion and cation, relative to the center of mass. Because of the large change in the anion, deltaW(D) reaches -0.9 eV and modifies the sequence of CT energies markedly from that of E(scr), giving the lowest two CT pairs at -1.98 eV and -1.41 eV. The changes in P and W(D) near a vacancy are calculated; W(D) changes for the individual charges because the vacancy removes a dipole moment and modifies the crystal dielectric response, but deltaW(D) and E(C) do not change. A vacancy yields a positive change DeltaP that scatters a charge or CT pair, but the change DeltaW(D) can be negative and large enough to outweigh DeltaP, yielding traps with depths that can exceed 150 meV for single charges and for CT pairs. Divacancies yield traps with depths nearly equal to the sum of those produced by the separate vacancies and so they can exceed 300 meV. These results are consistent with a mechanism of optical damage in which vacancies trap optically generated CT pairs that recombine and release energy; this can disrupt the lattice around the vacancy, thereby favoring trapping and recombination of CT pairs generated by subsequent photon absorption, leading to further lattice disruption. Revisions to previous calculations on trapping of CT pairs in anthracene are reported. (c) 2004 American Institute of Physics.

Magnetic susceptibilities of actinide 3d-metal intermetallic compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Muniz, R.B.; d'Albuquerque e Castro, J.; Troper, A.

1988-04-15

We have numerically calculated the magnetic susceptibilities which appear in the Hartree--Fock instability criterion for actinide 3d transition-metal intermetallic compounds. This calculation is based on a previous tight-binding description of these actinide-based compounds (A. Troper and A. A. Gomes, Phys. Rev. B 34, 6487 (1986)). The parameters of the calculation, which starts from simple tight-binding d and f bands are (i) occupation numbers, (ii) ratio of d-f hybridization to d bandwidth, and (iii) electron-electron Coulomb-type interactions.

pySeismicFMM: Python based Travel Time Calculation in Regular 2D and 3D Grids in Cartesian and Geographic Coordinates using Fast Marching Method

NASA Astrophysics Data System (ADS)

Wilde-Piorko, M.; Polkowski, M.

2016-12-01

Seismic wave travel time calculation is the most common numerical operation in seismology. The most efficient is travel time calculation in 1D velocity model - for given source, receiver depths and angular distance time is calculated within fraction of a second. Unfortunately, in most cases 1D is not enough to encounter differentiating local and regional structures. Whenever possible travel time through 3D velocity model has to be calculated. It can be achieved using ray calculation or time propagation in space. While single ray path calculation is quick it is complicated to find the ray path that connects source with the receiver. Time propagation in space using Fast Marching Method seems more efficient in most cases, especially when there are multiple receivers. In this presentation final release of a Python module pySeismicFMM is presented - simple and very efficient tool for calculating travel time from sources to receivers. Calculation requires regular 2D or 3D velocity grid either in Cartesian or geographic coordinates. On desktop class computer calculation speed is 200k grid cells per second. Calculation has to be performed once for every source location and provides travel time to all receivers. pySeismicFMM is free and open source. Development of this tool is a part of authors PhD thesis. Source code of pySeismicFMM will be published before Fall Meeting. National Science Centre Poland provided financial support for this work via NCN grant DEC-2011/02/A/ST10/00284.

System and method for generating motion corrected tomographic images

DOEpatents

Gleason, Shaun S [Knoxville, TN; Goddard, Jr., James S.

2012-05-01

A method and related system for generating motion corrected tomographic images includes the steps of illuminating a region of interest (ROI) to be imaged being part of an unrestrained live subject and having at least three spaced apart optical markers thereon. Simultaneous images are acquired from a first and a second camera of the markers from different angles. Motion data comprising 3D position and orientation of the markers relative to an initial reference position is then calculated. Motion corrected tomographic data obtained from the ROI using the motion data is then obtained, where motion corrected tomographic images obtained therefrom.

Calculation of Spectra of Neutrons and Charged Particles Produced in a Target of a Neutron Generator

NASA Astrophysics Data System (ADS)

Gaganov, V. V.

2017-12-01

An algorithm for calculating the spectra of neutrons and associated charged particles produced in the target of a neutron generator is detailed. The products of four nuclear reactions 3H( d, n)4He, 2H( d, n)3He, 2H( d, p)3H, and 3He( d, p)4He are analyzed. The results of calculations are presented in the form of neutron spectra for several emission angles and spectra of associated charged particles emitted at an angle of 180° for a deuteron initial energy of 0.13 MeV.

Users manual for the NASA Lewis three-dimensional ice accretion code (LEWICE 3D)

NASA Technical Reports Server (NTRS)

Bidwell, Colin S.; Potapczuk, Mark G.

1993-01-01

A description of the methodology, the algorithms, and the input and output data along with an example case for the NASA Lewis 3D ice accretion code (LEWICE3D) has been produced. The manual has been designed to help the user understand the capabilities, the methodologies, and the use of the code. The LEWICE3D code is a conglomeration of several codes for the purpose of calculating ice shapes on three-dimensional external surfaces. A three-dimensional external flow panel code is incorporated which has the capability of calculating flow about arbitrary 3D lifting and nonlifting bodies with external flow. A fourth order Runge-Kutta integration scheme is used to calculate arbitrary streamlines. An Adams type predictor-corrector trajectory integration scheme has been included to calculate arbitrary trajectories. Schemes for calculating tangent trajectories, collection efficiencies, and concentration factors for arbitrary regions of interest for single droplets or droplet distributions have been incorporated. A LEWICE 2D based heat transfer algorithm can be used to calculate ice accretions along surface streamlines. A geometry modification scheme is incorporated which calculates the new geometry based on the ice accretions generated at each section of interest. The three-dimensional ice accretion calculation is based on the LEWICE 2D calculation. Both codes calculate the flow, pressure distribution, and collection efficiency distribution along surface streamlines. For both codes the heat transfer calculation is divided into two regions, one above the stagnation point and one below the stagnation point, and solved for each region assuming a flat plate with pressure distribution. Water is assumed to follow the surface streamlines, hence starting at the stagnation zone any water that is not frozen out at a control volume is assumed to run back into the next control volume. After the amount of frozen water at each control volume has been calculated the geometry is modified by adding the ice at each control volume in the surface normal direction.

Bulk Fermi Surfaces of the Dirac Type-II Semimetallic Candidates M Al3 (Where M =V , Nb, and Ta)

NASA Astrophysics Data System (ADS)

Chen, K.-W.; Lian, X.; Lai, Y.; Aryal, N.; Chiu, Y.-C.; Lan, W.; Graf, D.; Manousakis, E.; Baumbach, R. E.; Balicas, L.

2018-05-01

We report a de Haas-van Alphen (dHvA) effect study on the Dirac type-II semimetallic candidates M Al3 (where, M =V , Nb and Ta). The angular dependence of their Fermi surface (FS) cross-sectional areas reveals a remarkably good agreement with our first-principles calculations. Therefore, dHvA supports the existence of tilted Dirac cones with Dirac type-II nodes located at 100, 230 and 250 meV above the Fermi level ɛF for VAl3 , NbAl3 and TaAl3 respectively, in agreement with the prediction of broken Lorentz invariance in these compounds. However, for all three compounds we find that the cyclotron orbits on their FSs, including an orbit nearly enclosing the Dirac type-II node, yield trivial Berry phases. We explain this via an analysis of the Berry phase where the position of this orbit, relative to the Dirac node, is adjusted within the error implied by the small disagreement between our calculations and the experiments. We suggest that a very small amount of doping could displace ɛF to produce topologically nontrivial orbits encircling their Dirac node(s).

An approach to 3D model fusion in GIS systems and its application in a future ECDIS

NASA Astrophysics Data System (ADS)

Liu, Tao; Zhao, Depeng; Pan, Mingyang

2016-04-01

Three-dimensional (3D) computer graphics technology is widely used in various areas and causes profound changes. As an information carrier, 3D models are becoming increasingly important. The use of 3D models greatly helps to improve the cartographic expression and design. 3D models are more visually efficient, quicker and easier to understand and they can express more detailed geographical information. However, it is hard to efficiently and precisely fuse 3D models in local systems. The purpose of this study is to propose an automatic and precise approach to fuse 3D models in geographic information systems (GIS). It is the basic premise for subsequent uses of 3D models in local systems, such as attribute searching, spatial analysis, and so on. The basic steps of our research are: (1) pose adjustment by principal component analysis (PCA); (2) silhouette extraction by simple mesh silhouette extraction and silhouette merger; (3) size adjustment; (4) position matching. Finally, we implement the above methods in our system Automotive Intelligent Chart (AIC) 3D Electronic Chart Display and Information Systems (ECDIS). The fusion approach we propose is a common method and each calculation step is carefully designed. This approach solves the problem of cross-platform model fusion. 3D models can be from any source. They may be stored in the local cache or retrieved from Internet, or may be manually created by different tools or automatically generated by different programs. The system can be any kind of 3D GIS system.

High-Speed Video-Oculography for Measuring Three-Dimensional Rotation Vectors of Eye Movements in Mice

PubMed Central

Takeda, Noriaki; Uno, Atsuhiko; Inohara, Hidenori; Shimada, Shoichi

2016-01-01

Background The mouse is the most commonly used animal model in biomedical research because of recent advances in molecular genetic techniques. Studies related to eye movement in mice are common in fields such as ophthalmology relating to vision, neuro-otology relating to the vestibulo-ocular reflex (VOR), neurology relating to the cerebellum’s role in movement, and psychology relating to attention. Recording eye movements in mice, however, is technically difficult. Methods We developed a new algorithm for analyzing the three-dimensional (3D) rotation vector of eye movement in mice using high-speed video-oculography (VOG). The algorithm made it possible to analyze the gain and phase of VOR using the eye’s angular velocity around the axis of eye rotation. Results When mice were rotated at 0.5 Hz and 2.5 Hz around the earth’s vertical axis with their heads in a 30° nose-down position, the vertical components of their left eye movements were in phase with the horizontal components. The VOR gain was 0.42 at 0.5 Hz and 0.74 at 2.5 Hz, and the phase lead of the eye movement against the turntable was 16.1° at 0.5 Hz and 4.88° at 2.5 Hz. Conclusions To the best of our knowledge, this is the first report of this algorithm being used to calculate a 3D rotation vector of eye movement in mice using high-speed VOG. We developed a technique for analyzing the 3D rotation vector of eye movements in mice with a high-speed infrared CCD camera. We concluded that the technique is suitable for analyzing eye movements in mice. We also include a C++ source code that can calculate the 3D rotation vectors of the eye position from two-dimensional coordinates of the pupil and the iris freckle in the image to this article. PMID:27023859

Application of DYNA3D in large scale crashworthiness calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Benson, D.J.; Hallquist, J.O.; Igarashi, M.

1986-01-01

This paper presents an example of an automobile crashworthiness calculation. Based on our experiences with the example calculation, we make recommendations to those interested in performing crashworthiness calculations. The example presented in this paper was supplied by Suzuki Motor Co., Ltd., and provided a significant shakedown for the new large deformation shell capability of the DYNA3D code. 15 refs., 3 figs.

3D-Printed masks as a new approach for immobilization in radiotherapy – a study of positioning accuracy

PubMed Central

Haefner, Matthias Felix; Giesel, Frederik Lars; Mattke, Matthias; Rath, Daniel; Wade, Moritz; Kuypers, Jacob; Preuss, Alan; Kauczor, Hans-Ulrich; Schenk, Jens-Peter; Debus, Juergen; Sterzing, Florian; Unterhinninghofen, Roland

2018-01-01

We developed a new approach to produce individual immobilization devices for the head based on MRI data and 3D printing technologies. The purpose of this study was to determine positioning accuracy with healthy volunteers. 3D MRI data of the head were acquired for 8 volunteers. In-house developed software processed the image data to generate a surface mesh model of the immobilization mask. After adding an interface for the couch, the fixation setup was materialized using a 3D printer with acrylonitrile butadiene styrene (ABS). Repeated MRI datasets (n=10) were acquired for all volunteers wearing their masks thus simulating a setup for multiple fractions. Using automatic image-to-image registration, displacements of the head were calculated relative to the first dataset (6 degrees of freedom). The production process has been described in detail. The absolute lateral (x), vertical (y) and longitudinal (z) translations ranged between −0.7 and 0.5 mm, −1.8 and 1.4 mm, and −1.6 and 2.4 mm, respectively. The absolute rotations for pitch (x), yaw (y) and roll (z) ranged between −0.9 and 0.8°, −0.5 and 1.1°, and −0.6 and 0.8°, respectively. The mean 3D displacement was 0.9 mm with a standard deviation (SD) of the systematic and random error of 0.2 mm and 0.5 mm, respectively. In conclusion, an almost entirely automated production process of 3D printed immobilization masks for the head derived from MRI data was established. A high level of setup accuracy was demonstrated in a volunteer cohort. Future research will have to focus on workflow optimization and clinical evaluation. PMID:29464087

3D-Printed masks as a new approach for immobilization in radiotherapy - a study of positioning accuracy.

PubMed

Haefner, Matthias Felix; Giesel, Frederik Lars; Mattke, Matthias; Rath, Daniel; Wade, Moritz; Kuypers, Jacob; Preuss, Alan; Kauczor, Hans-Ulrich; Schenk, Jens-Peter; Debus, Juergen; Sterzing, Florian; Unterhinninghofen, Roland

2018-01-19

We developed a new approach to produce individual immobilization devices for the head based on MRI data and 3D printing technologies. The purpose of this study was to determine positioning accuracy with healthy volunteers. 3D MRI data of the head were acquired for 8 volunteers. In-house developed software processed the image data to generate a surface mesh model of the immobilization mask. After adding an interface for the couch, the fixation setup was materialized using a 3D printer with acrylonitrile butadiene styrene (ABS). Repeated MRI datasets (n=10) were acquired for all volunteers wearing their masks thus simulating a setup for multiple fractions. Using automatic image-to-image registration, displacements of the head were calculated relative to the first dataset (6 degrees of freedom). The production process has been described in detail. The absolute lateral (x), vertical (y) and longitudinal (z) translations ranged between -0.7 and 0.5 mm, -1.8 and 1.4 mm, and -1.6 and 2.4 mm, respectively. The absolute rotations for pitch (x), yaw (y) and roll (z) ranged between -0.9 and 0.8°, -0.5 and 1.1°, and -0.6 and 0.8°, respectively. The mean 3D displacement was 0.9 mm with a standard deviation (SD) of the systematic and random error of 0.2 mm and 0.5 mm, respectively. In conclusion, an almost entirely automated production process of 3D printed immobilization masks for the head derived from MRI data was established. A high level of setup accuracy was demonstrated in a volunteer cohort. Future research will have to focus on workflow optimization and clinical evaluation.

Validation of the Oncentra Brachy Advanced Collapsed cone Engine for a commercial (192)Ir source using heterogeneous geometries.

PubMed

Ma, Yunzhi; Lacroix, Fréderic; Lavallée, Marie-Claude; Beaulieu, Luc

2015-01-01

To validate the Advanced Collapsed cone Engine (ACE) dose calculation engine of Oncentra Brachy (OcB) treatment planning system using an (192)Ir source. Two levels of validation were performed, conformant to the model-based dose calculation algorithm commissioning guidelines of American Association of Physicists in Medicine TG-186 report. Level 1 uses all-water phantoms, and the validation is against TG-43 methodology. Level 2 uses real-patient cases, and the validation is against Monte Carlo (MC) simulations. For each case, the ACE and TG-43 calculations were performed in the OcB treatment planning system. ALGEBRA MC system was used to perform MC simulations. In Level 1, the ray effect depends on both accuracy mode and the number of dwell positions. The volume fraction with dose error ≥2% quickly reduces from 23% (13%) for a single dwell to 3% (2%) for eight dwell positions in the standard (high) accuracy mode. In Level 2, the 10% and higher isodose lines were observed overlapping between ACE (both standard and high-resolution modes) and MC. Major clinical indices (V100, V150, V200, D90, D50, and D2cc) were investigated and validated by MC. For example, among the Level 2 cases, the maximum deviation in V100 of ACE from MC is 2.75% but up to ~10% for TG-43. Similarly, the maximum deviation in D90 is 0.14 Gy between ACE and MC but up to 0.24 Gy for TG-43. ACE demonstrated good agreement with MC in most clinically relevant regions in the cases tested. Departure from MC is significant for specific situations but limited to low-dose (<10% isodose) regions. Copyright © 2015 American Brachytherapy Society. Published by Elsevier Inc. All rights reserved.

Quantifying the impact of respiratory-gated 4D CT acquisition on thoracic image quality: a digital phantom study.

PubMed

Bernatowicz, K; Keall, P; Mishra, P; Knopf, A; Lomax, A; Kipritidis, J

2015-01-01

Prospective respiratory-gated 4D CT has been shown to reduce tumor image artifacts by up to 50% compared to conventional 4D CT. However, to date no studies have quantified the impact of gated 4D CT on normal lung tissue imaging, which is important in performing dose calculations based on accurate estimates of lung volume and structure. To determine the impact of gated 4D CT on thoracic image quality, the authors developed a novel simulation framework incorporating a realistic deformable digital phantom driven by patient tumor motion patterns. Based on this framework, the authors test the hypothesis that respiratory-gated 4D CT can significantly reduce lung imaging artifacts. Our simulation framework synchronizes the 4D extended cardiac torso (XCAT) phantom with tumor motion data in a quasi real-time fashion, allowing simulation of three 4D CT acquisition modes featuring different levels of respiratory feedback: (i) "conventional" 4D CT that uses a constant imaging and couch-shift frequency, (ii) "beam paused" 4D CT that interrupts imaging to avoid oversampling at a given couch position and respiratory phase, and (iii) "respiratory-gated" 4D CT that triggers acquisition only when the respiratory motion fulfills phase-specific displacement gating windows based on prescan breathing data. Our framework generates a set of ground truth comparators, representing the average XCAT anatomy during beam-on for each of ten respiratory phase bins. Based on this framework, the authors simulated conventional, beam-paused, and respiratory-gated 4D CT images using tumor motion patterns from seven lung cancer patients across 13 treatment fractions, with a simulated 5.5 cm(3) spherical lesion. Normal lung tissue image quality was quantified by comparing simulated and ground truth images in terms of overall mean square error (MSE) intensity difference, threshold-based lung volume error, and fractional false positive/false negative rates. Averaged across all simulations and phase bins, respiratory-gating reduced overall thoracic MSE by 46% compared to conventional 4D CT (p ∼ 10(-19)). Gating leads to small but significant (p < 0.02) reductions in lung volume errors (1.8%-1.4%), false positives (4.0%-2.6%), and false negatives (2.7%-1.3%). These percentage reductions correspond to gating reducing image artifacts by 24-90 cm(3) of lung tissue. Similar to earlier studies, gating reduced patient image dose by up to 22%, but with scan time increased by up to 135%. Beam paused 4D CT did not significantly impact normal lung tissue image quality, but did yield similar dose reductions as for respiratory-gating, without the added cost in scanning time. For a typical 6 L lung, respiratory-gated 4D CT can reduce image artifacts affecting up to 90 cm(3) of normal lung tissue compared to conventional acquisition. This image improvement could have important implications for dose calculations based on 4D CT. Where image quality is less critical, beam paused 4D CT is a simple strategy to reduce imaging dose without sacrificing acquisition time.

Birefringence and band structure of CdP2 crystals

NASA Astrophysics Data System (ADS)

Beril, S. I.; Stamov, I. G.; Syrbu, N. N.; Zalamai, V. V.

2013-08-01

The spatial dispersion in CdP2 crystals was investigated. The dispersion is positive (nk||с>nk||у) at λ>λ0 and negative (nk||с

Coupling effect of topological states and Chern insulators in two-dimensional triangular lattices

NASA Astrophysics Data System (ADS)

Zhang, Jiayong; Zhao, Bao; Xue, Yang; Zhou, Tong; Yang, Zhongqin

2018-03-01

We investigate topological states of two-dimensional (2D) triangular lattices with multiorbitals. Tight-binding model calculations of a 2D triangular lattice based on px and py orbitals exhibit very interesting doubly degenerate energy points at different positions (Γ and K /K' ) in momentum space, with quadratic non-Dirac and linear Dirac band dispersions, respectively. Counterintuitively, the system shows a global topologically trivial rather than nontrivial state with consideration of spin-orbit coupling due to the "destructive interference effect" between the topological states at the Γ and K /K' points. The topologically nontrivial state can emerge by introducing another set of triangular lattices to the system (bitriangular lattices) due to the breakdown of the interference effect. With first-principles calculations, we predict an intrinsic Chern insulating behavior (quantum anomalous Hall effect) in a family of the 2D triangular lattice metal-organic framework of Co(C21N3H15) (TPyB-Co) from this scheme. Our results provide a different path and theoretical guidance for the search for and design of new 2D topological quantum materials.

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Gaigong; Lin, Lin, E-mail: linlin@math.berkeley.edu; Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynmanmore » forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H{sub 2} and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

DOE PAGES

Zhang, Gaigong; Lin, Lin; Hu, Wei; ...

2017-01-27

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynmanmore » forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Sin ce the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H 2 and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Gaigong; Lin, Lin; Hu, Wei

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynmanmore » forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Sin ce the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H 2 and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

NASA Astrophysics Data System (ADS)

Zhang, Gaigong; Lin, Lin; Hu, Wei; Yang, Chao; Pask, John E.

2017-04-01

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn-Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann-Feynman forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann-Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H2 and liquid Al-Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.

Investigation of the 3-D actinic flux field in mountainous terrain

PubMed Central

Wagner, J.E.; Angelini, F.; Blumthaler, M.; Fitzka, M.; Gobbi, G.P.; Kift, R.; Kreuter, A.; Rieder, H.E.; Simic, S.; Webb, A.; Weihs, P.

2011-01-01

During three field campaigns spectral actinic flux was measured from 290–500 nm under clear sky conditions in Alpine terrain and the associated O3- and NO2-photolysis frequencies were calculated and the measurement products were then compared with 1-D- and 3-D-model calculations. To do this 3-D-radiative transfer model was adapted for actinic flux calculations in mountainous terrain and the maps of the actinic flux field at the surface, calculated with the 3-D-radiative transfer model, are given. The differences between the 3-D- and 1-D-model results for selected days during the campaigns are shown, together with the ratios of the modeled actinic flux values to the measurements. In many cases the 1-D-model overestimates actinic flux by more than the measurement uncertainty of 10%. The results of using a 3-D-model generally show significantly lower values, and can underestimate the actinic flux by up to 30%. This case study attempts to quantify the impact of snow cover in combination with topography on spectral actinic flux. The impact of snow cover on the actinic flux was ~ 25% in narrow snow covered valleys, but for snow free areas there were no significant changes due snow cover in the surrounding area and it is found that the effect snow-cover at distances over 5 km from the point of interest was below 5%. Overall the 3-D-model can calculate actinic flux to the same accuracy as the 1-D-model for single points, but gives a much more realistic view of the surface actinic flux field in mountains as topography and obstruction of the horizon are taken into account. PMID:26412915

Evaluation of lung tumor motion management in radiation therapy with dynamic MRI

NASA Astrophysics Data System (ADS)

Park, Seyoun; Farah, Rana; Shea, Steven M.; Tryggestad, Erik; Hales, Russell; Lee, Junghoon

2017-03-01

Surrogate-based tumor motion estimation and tracing methods are commonly used in radiotherapy despite the lack of continuous real time 3D tumor and surrogate data. In this study, we propose a method to simultaneously track the tumor and external surrogates with dynamic MRI, which allows us to evaluate their reproducible correlation. Four MRIcompatible fiducials are placed on the patient's chest and upper abdomen, and multi-slice 2D cine MRIs are acquired to capture the lung and whole tumor, followed by two-slice 2D cine MRIs to simultaneously track the tumor and fiducials, all in sagittal orientation. A phase-binned 4D-MRI is first reconstructed from multi-slice MR images using body area as a respiratory surrogate and group-wise registration. The 4D-MRI provides 3D template volumes for different breathing phases. 3D tumor position is calculated by 3D-2D template matching in which 3D tumor templates in 4D-MRI reconstruction and the 2D cine MRIs from the two-slice tracking dataset are registered. 3D trajectories of the external surrogates are derived via matching a 3D geometrical model to the fiducial segmentations on the 2D cine MRIs. We tested our method on five lung cancer patients. Internal target volume from 4D-CT showed average sensitivity of 86.5% compared to the actual tumor motion for 5 min. 3D tumor motion correlated with the external surrogate signal, but showed a noticeable phase mismatch. The 3D tumor trajectory showed significant cycle-to-cycle variation, while the external surrogate was not sensitive enough to capture such variations. Additionally, there was significant phase mismatch between surrogate signals obtained from fiducials at different locations.

Magnetic Cr doping of Bi2Se3: Evidence for divalent Cr from x-ray spectroscopy

NASA Astrophysics Data System (ADS)

Figueroa, A. I.; van der Laan, G.; Collins-McIntyre, L. J.; Zhang, S.-L.; Baker, A. A.; Harrison, S. E.; Schönherr, P.; Cibin, G.; Hesjedal, T.

2014-10-01

Ferromagnetically doped topological insulators with broken time-reversal symmetry are a prerequisite for observing the quantum anomalous Hall effect. Cr-doped (Bi,Sb)2(Se,Te)3 is the most successful materials system so far, as it combines ferromagnetic ordering with acceptable levels of additional bulk doping. Here, we report a study of the local electronic structure of Cr dopants in epitaxially grown Bi2Se3 thin films. Contrary to the established view that the Cr dopant is trivalent because it substitutionally replaces Bi3+, we find instead that Cr is divalent. This is evidenced by the energy positions of the Cr K and L2,3 absorption edges relative to reference samples. The extended x-ray absorption fine structure at the K edge shows that the Cr dopants substitute on octahedral sites with the surrounding Se ions contracted by Δd =-0.36 Å, in agreement with recent band structure calculations. Comparison of the Cr L2,3 x-ray magnetic circular dichroism at T =5 K with multiplet calculations gives a spin moment of 3.64 μB/Crbulk, which is close to the saturation moment for Cr2+ d4. The reduced Cr oxidation state in doped Bi2Se3 is ascribed to the formation of a covalent bond between Cr d (eg) and Se p orbitals, which is favored by the contraction of the Cr-Se distances.

THE ROLE OF A FLUX ROPE EJECTION IN A THREE-DIMENSIONAL MAGNETOHYDRODYNAMIC SIMULATION OF A SOLAR FLARE

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nishida, Keisuke; Shibata, Kazunari; Nishizuka, Naoto, E-mail: nishida@kwasan.kyoto-u.ac.jp

2013-10-01

We investigated the dynamic evolution of a three-dimensional (3D) flux rope eruption and magnetic reconnection process in a solar flare by simply extending the two-dimensional (2D) resistive magnetohydrodynamic simulation model of solar flares with low β plasma to a 3D model. We succeeded in reproducing a current sheet and bi-directional reconnection outflows just below the flux rope during the eruption in our 3D simulations. We calculated four cases of a strongly twisted flux rope and a weakly twisted flux rope in 2D and 3D simulations. The time evolution of a weakly twisted flux rope in the 3D simulation shows behaviorsmore » similar to those of the 2D simulation, while a strongly twisted flux rope in the 3D simulation clearly shows a different time evolution from the 2D simulation except for the initial phase evolution. The ejection speeds of both strongly and weakly twisted flux ropes in 3D simulations are larger than in the 2D simulations, and the reconnection rates in 3D cases are also larger than in the 2D cases. This indicates positive feedback between the ejection speed of a flux rope and the reconnection rate even in the 3D simulation, and we conclude that the plasmoid-induced reconnection model can be applied to 3D. We also found that small-scale plasmoids are formed inside a current sheet and make it turbulent. These small-scale plasmoid ejections have a role in locally increasing the reconnection rate intermittently as observed in solar flares, coupled with a global eruption of a flux rope.« less

Ab initio and DFT studies of the spin-orbit and spin-spin contributions to the zero-field splitting tensors of triplet nitrenes with aryl scaffolds.

PubMed

Sugisaki, Kenji; Toyota, Kazuo; Sato, Kazunobu; Shiomi, Daisuke; Kitagawa, Masahiro; Takui, Takeji

2011-04-21

Spin-orbit and spin-spin contributions to the zero-field splitting (ZFS) tensors (D tensors) of spin-triplet phenyl-, naphthyl-, and anthryl-nitrenes in their ground state are investigated by quantum chemical calculations, focusing on the effects of the ring size and substituted position of nitrene on the D tensor. A hybrid CASSCF/MRMP2 approach to the spin-orbit term of the D tensor (D(SO) tensor), which was recently proposed by us, has shown that the spin-orbit contribution to the entire D value, termed the ZFS parameter or fine-structure constant, is about 10% in all the arylnitrenes under study and less depends on the size and connectivity of the aryl groups. Order of the absolute values for D(SO) can be explained by the perturbation on the energy level and spatial distributions of π-SOMO through the orbital interaction between SOMO of the nitrene moiety and frontier orbitals of the aryl scaffolds. Spin-spin contribution to the D tensor (D(SS) tensor) has been calculated in terms of the McWeeny-Mizuno equation with the DFT/EPR-II spin densities. The D(SS) value calculated with the RO-B3LYP spin density agrees well with the D(Exptl) -D(SO) reference value in phenylnitrene, but agreement with the reference value gradually becomes worse as the D value decreases. Exchange-correlation functional dependence on the D(SS) tensor has been explored with standard 23 exchange-correlation functionals in both RO- and U-DFT methodologies, and the RO-HCTH/407 method gives the best agreement with the D(Exptl) -D(SO) reference value. Significant exchange-correlation functional dependence is observed in spin-delocalized systems such as 9-anthrylnitrene (6). By employing the hybrid CASSCF/MRMP2 approach and the McWeeny-Mizuno equation combined with the RO-HCTH/407/EPR-II//U-HCTH/407/6-31G* spin densities for D(SO) and D(SS), respectively, a quantitative agreement with the experiment is achieved with errors less than 10% in all the arylnitrenes under study. Guidelines to the putative approaches to D(SS) tensor calculations are given.

Radiative data for highly excited 3d84d levels in Ni II from laboratory measurements and atomic calculations

NASA Astrophysics Data System (ADS)

Hartman, H.; Engström, L.; Lundberg, H.; Nilsson, H.; Quinet, P.; Fivet, V.; Palmeri, P.; Malcheva, G.; Blagoev, K.

2017-04-01

Aims: This work reports new experimental radiative lifetimes and calculated oscillator strengths for transitions from 3d84d levels of astrophysical interest in singly ionized nickel. Methods: Radiative lifetimes of seven high-lying levels of even parity in Ni II (98 400-100 600 cm-1) have been measured using the time-resolved laser-induced fluorescence method. Two-step photon excitation of ions produced by laser ablation has been utilized to populate the levels. Theoretical calculations of the radiative lifetimes of the measured levels and transition probabilities from these levels are reported. The calculations have been performed using a pseudo-relativistic Hartree-Fock method, taking into account core polarization effects. Results: A new set of transition probabilities and oscillator strengths has been deduced for 477 Ni II transitions of astrophysical interest in the spectral range 194-520 nm depopulating even parity 3d84d levels. The new calculated gf-values are, on the average, about 20% higher than a previous calculation and yield lifetimes within 5% of the experimental values.

JDet: interactive calculation and visualization of function-related conservation patterns in multiple sequence alignments and structures.

PubMed

Muth, Thilo; García-Martín, Juan A; Rausell, Antonio; Juan, David; Valencia, Alfonso; Pazos, Florencio

2012-02-15

We have implemented in a single package all the features required for extracting, visualizing and manipulating fully conserved positions as well as those with a family-dependent conservation pattern in multiple sequence alignments. The program allows, among other things, to run different methods for extracting these positions, combine the results and visualize them in protein 3D structures and sequence spaces. JDet is a multiplatform application written in Java. It is freely available, including the source code, at http://csbg.cnb.csic.es/JDet. The package includes two of our recently developed programs for detecting functional positions in protein alignments (Xdet and S3Det), and support for other methods can be added as plug-ins. A help file and a guided tutorial for JDet are also available.

Optimization of a Hybrid Magnetic Bearing for a Magnetically Levitated Blood Pump via 3-D FEA

PubMed Central

Cheng, Shanbao; Olles, Mark W.; Burger, Aaron F.; Day, Steven W.

2011-01-01

In order to improve the performance of a magnetically levitated (maglev) axial flow blood pump, three-dimensional (3-D) finite element analysis (FEA) was used to optimize the design of a hybrid magnetic bearing (HMB). Radial, axial, and current stiffness of multiple design variations of the HMB were calculated using a 3-D FEA package and verified by experimental results. As compared with the original design, the optimized HMB had twice the axial stiffness with the resulting increase of negative radial stiffness partially compensated for by increased current stiffness. Accordingly, the performance of the maglev axial flow blood pump with the optimized HMBs was improved: the maximum pump speed was increased from 6000 rpm to 9000 rpm (50%). The radial, axial and current stiffness of the HMB was found to be linear at nominal operational position from both 3-D FEA and empirical measurements. Stiffness values determined by FEA and empirical measurements agreed well with one another. The magnetic flux density distribution and flux loop of the HMB were also visualized via 3-D FEA which confirms the designers’ initial assumption about the function of this HMB. PMID:22065892

Optimization of a Hybrid Magnetic Bearing for a Magnetically Levitated Blood Pump via 3-D FEA.

PubMed

Cheng, Shanbao; Olles, Mark W; Burger, Aaron F; Day, Steven W

2011-10-01

In order to improve the performance of a magnetically levitated (maglev) axial flow blood pump, three-dimensional (3-D) finite element analysis (FEA) was used to optimize the design of a hybrid magnetic bearing (HMB). Radial, axial, and current stiffness of multiple design variations of the HMB were calculated using a 3-D FEA package and verified by experimental results. As compared with the original design, the optimized HMB had twice the axial stiffness with the resulting increase of negative radial stiffness partially compensated for by increased current stiffness. Accordingly, the performance of the maglev axial flow blood pump with the optimized HMBs was improved: the maximum pump speed was increased from 6000 rpm to 9000 rpm (50%). The radial, axial and current stiffness of the HMB was found to be linear at nominal operational position from both 3-D FEA and empirical measurements. Stiffness values determined by FEA and empirical measurements agreed well with one another. The magnetic flux density distribution and flux loop of the HMB were also visualized via 3-D FEA which confirms the designers' initial assumption about the function of this HMB.

Real-time Awake Animal Motion Tracking System for SPECT Imaging

DOE Office of Scientific and Technical Information (OSTI.GOV)

Goddard Jr, James Samuel; Baba, Justin S; Lee, Seung Joon

Enhancements have been made in the development of a real-time optical pose measurement and tracking system that provides 3D position and orientation data for a single photon emission computed tomography (SPECT) imaging system for awake, unanesthetized, unrestrained small animals. Three optical cameras with infrared (IR) illumination view the head movements of an animal enclosed in a transparent burrow. Markers placed on the head provide landmark points for image segmentation. Strobed IR LED s are synchronized to the cameras and illuminate the markers to prevent motion blur for each set of images. The system using the three cameras automatically segments themore » markers, detects missing data, rejects false reflections, performs trinocular marker correspondence, and calculates the 3D pose of the animal s head. Improvements have been made in methods for segmentation, tracking, and 3D calculation to give higher speed and more accurate measurements during a scan. The optical hardware has been installed within a Siemens MicroCAT II small animal scanner at Johns Hopkins without requiring functional changes to the scanner operation. The system has undergone testing using both phantoms and live mice and has been characterized in terms of speed, accuracy, robustness, and reliability. Experimental data showing these motion tracking results are given.« less

A comparison of EuroQol 5-Dimension health-related utilities using Italian, UK, and US preference weights in a patient sample.

PubMed

Mozzi, Adelaide; Meregaglia, Michela; Lazzaro, Carlo; Tornatore, Valentina; Belfiglio, Maurizio; Fattore, Giovanni

2016-01-01

Weights associated with the EuroQol 5-Dimension 3-Level (EQ-5D-3L) instrument represent preferences for health states elicited from general population's samples. Weights have not been calculated for every country; however, empirical research shows that cross-country differences exist. This empirical study aims at investigating the impact of recently developed Italian weights in comparison with UK and US scores on health-related utility calculation using a sample of patients with Crohn's disease. The study is based on a survey on health-related quality of life in patients (n=552) affected by active Crohn's disease conducted in Italy from 2012 to 2013. Utilities computed through the Italian algorithm (mean: 0.76; SD: 0.20; median: 0.81) are generally higher than US (mean: 0.69; SD: 0.22; median: 0.77) and UK (mean: 0.57; SD: 0.32; median: 0.69) utilities, except for extremely severe health states where US values outweigh the Italian ones. UK preference weights generate the highest number of negative results. All the three value distributions are left-skewed due to very low scores associated with the most serious health states (ie, three or four levels equal to 3). As expected, despite the tariff set considered, more severe disease (Harvey Bradshaw Index >16) reduces the mean conditional EQ-5D-3L index (P<0.0001). Kendall's rank correlation between EQ Visual Analog Scale score and EQ-5D-3L index is positive (P<0.0001), even though patients tend to value their health-related quality of life more when responding to EQ-5D-3L questions than on EQ Visual Analog Scale. Regardless of the tariff set considered, ordinary least-square results highlight that more severe disease (Harvey Bradshaw Index >16) reduces the mean conditional EQ-5D-3L index (P<0.0001). Results reveal remarkable differences among the three national tariff sets and especially when severe health states occur, suggesting the need for country-specific preference weights when evaluating utilities, which can be problematic since they have not been calculated for every country yet.

Simultaneous full-field 3-D vibrometry of the human eardrum using spatial-bandwidth multiplexed holography

NASA Astrophysics Data System (ADS)

Khaleghi, Morteza; Guignard, Jérémie; Furlong, Cosme; Rosowski, John J.

2015-11-01

Holographic interferometric methods typically require the use of three sensitivity vectors in order to obtain three-dimensional (3-D) information. Methods based on multiple directions of illumination have limited applications when studying biological tissues that have temporally varying responses such as the tympanic membrane (TM). Therefore, to measure 3-D displacements in such applications, the measurements along all the sensitivity vectors have to be done simultaneously. We propose a multiple-illumination directions approach to measure 3-D displacements from a single-shot hologram that contains displacement information from three sensitivity vectors. The hologram of an object of interest is simultaneously recorded with three incoherently superimposed pairs of reference and object beams. The incident off-axis angles of the reference beams are adjusted such that the frequency components of the multiplexed hologram are completely separate. Because of the differences in the directions and wavelengths of the reference beams, the positions of each reconstructed image corresponding to each sensitivity vector are different. We implemented a registration algorithm to accurately translate individual components of the hologram into a single global coordinate system to calculate 3-D displacements. The results include magnitudes and phases of 3-D sound-induced motions of a human cadaveric TM at several excitation frequencies showing modal and traveling wave motions on its surface.

Replacing Military Personnel in Support Positions With Civilian Employees

DTIC Science & Technology

2015-12-01

resource services 0.3 0.5 0.1 Science and technology (S&T) and research and development (R&D) management and support...DoD’s Office of the Actuary . Civilian employees are not eligible for this benefit.  Health Care for Military Retirees Younger Than 65. Most service...that it is provided by military personnel at military facilities. However, DoD’s Office of the Actuary calculates a notional accrual amount that, if

Motion capture for human motion measuring by using single camera with triangle markers

NASA Astrophysics Data System (ADS)

Takahashi, Hidenori; Tanaka, Takayuki; Kaneko, Shun'ichi

2005-12-01

This study aims to realize a motion capture for measuring 3D human motions by using single camera. Although motion capture by using multiple cameras is widely used in sports field, medical field, engineering field and so on, optical motion capture method with one camera is not established. In this paper, the authors achieved a 3D motion capture by using one camera, named as Mono-MoCap (MMC), on the basis of two calibration methods and triangle markers which each length of side is given. The camera calibration methods made 3D coordinates transformation parameter and a lens distortion parameter with Modified DLT method. The triangle markers enabled to calculate a coordinate value of a depth direction on a camera coordinate. Experiments of 3D position measurement by using the MMC on a measurement space of cubic 2 m on each side show an average error of measurement of a center of gravity of a triangle marker was less than 2 mm. As compared with conventional motion capture method by using multiple cameras, the MMC has enough accuracy for 3D measurement. Also, by putting a triangle marker on each human joint, the MMC was able to capture a walking motion, a standing-up motion and a bending and stretching motion. In addition, a method using a triangle marker together with conventional spherical markers was proposed. Finally, a method to estimate a position of a marker by measuring the velocity of the marker was proposed in order to improve the accuracy of MMC.

SU-E-T-754: Three-Dimensional Patient Modeling Using Photogrammetry for Collision Avoidance

DOE Office of Scientific and Technical Information (OSTI.GOV)

Popple, R; Cardan, R

2015-06-15

Purpose: To evaluate photogrammetry for creating a three-dimensional patient model. Methods: A mannequin was configured on the couch of a CT scanner to simulate a patient setup using an indexed positioning device. A CT fiducial was placed on the indexed CT table-overlay at the reference index position. Two dimensional photogrammetry targets were placed on the table in known positions. A digital SLR camera was used to obtain 27 images from different positions around the CT table. The images were imported into a commercial photogrammetry package and a 3D model constructed. Each photogrammetry target was identified on 2 to 5 images.more » The CT DICOM metadata and the position of the CT fiducial were used to calculate the coordinates of the photogrammetry targets in the CT image frame of reference. The coordinates were transferred to the photogrammetry software to orient the 3D model. The mannequin setup was transferred to the treatment couch of a linear accelerator and positioned at isocenter using in-room lasers. The treatment couch coordinates were noted and compared with prediction. The collision free regions were measured over the full range of gantry and table motion and were compared with predictions obtained using a general purpose polygon interference algorithm. Results: The reconstructed 3D model consisted of 180000 triangles. The difference between the predicted and measured couch positions were 5 mm, 1 mm, and 1 mm for longitudinal, lateral, and vertical, respectively. The collision prediction tested 64620 gantry table combinations in 11.1 seconds. The accuracy was 96.5%, with false positive and negative results occurring at the boundaries of the collision space. Conclusion: Photogrammetry can be used as a tool for collision avoidance during treatment planning. The results indicate that a buffer zone is necessary to avoid false negatives at the boundary of the collision-free zone. Testing with human patients is underway. Research partially supported by a grant from Varian Medical Systems.« less

Extrinsic Calibration of a Laser Galvanometric Setup and a Range Camera.

PubMed

Sels, Seppe; Bogaerts, Boris; Vanlanduit, Steve; Penne, Rudi

2018-05-08

Currently, galvanometric scanning systems (like the one used in a scanning laser Doppler vibrometer) rely on a planar calibration procedure between a two-dimensional (2D) camera and the laser galvanometric scanning system to automatically aim a laser beam at a particular point on an object. In the case of nonplanar or moving objects, this calibration is not sufficiently accurate anymore. In this work, a three-dimensional (3D) calibration procedure that uses a 3D range sensor is proposed. The 3D calibration is valid for all types of objects and retains its accuracy when objects are moved between subsequent measurement campaigns. The proposed 3D calibration uses a Non-Perspective-n-Point (NPnP) problem solution. The 3D range sensor is used to calculate the position of the object under test relative to the laser galvanometric system. With this extrinsic calibration, the laser galvanometric scanning system can automatically aim a laser beam to this object. In experiments, the mean accuracy of aiming the laser beam on an object is below 10 mm for 95% of the measurements. This achieved accuracy is mainly determined by the accuracy and resolution of the 3D range sensor. The new calibration method is significantly better than the original 2D calibration method, which in our setup achieves errors below 68 mm for 95% of the measurements.

Fabrication of Capacitive Acoustic Resonators Combining 3D Printing and 2D Inkjet Printing Techniques

PubMed Central

Haque, Rubaiyet Iftekharul; Ogam, Erick; Loussert, Christophe; Benaben, Patrick; Boddaert, Xavier

2015-01-01

A capacitive acoustic resonator developed by combining three-dimensional (3D) printing and two-dimensional (2D) printed electronics technique is described. During this work, a patterned bottom structure with rigid backplate and cavity is fabricated directly by a 3D printing method, and then a direct write inkjet printing technique has been employed to print a silver conductive layer. A novel approach has been used to fabricate a diaphragm for the acoustic sensor as well, where the conductive layer is inkjet-printed on a pre-stressed thin organic film. After assembly, the resulting structure contains an electrically conductive diaphragm positioned at a distance from a fixed bottom electrode separated by a spacer. Measurements confirm that the transducer acts as capacitor. The deflection of the diaphragm in response to the incident acoustic single was observed by a laser Doppler vibrometer and the corresponding change of capacitance has been calculated, which is then compared with the numerical result. Observation confirms that the device performs as a resonator and provides adequate sensitivity and selectivity at its resonance frequency. PMID:26473878

Continuous-energy eigenvalue sensitivity coefficient calculations in TSUNAMI-3D

DOE Office of Scientific and Technical Information (OSTI.GOV)

Perfetti, C. M.; Rearden, B. T.

2013-07-01

Two methods for calculating eigenvalue sensitivity coefficients in continuous-energy Monte Carlo applications were implemented in the KENO code within the SCALE code package. The methods were used to calculate sensitivity coefficients for several test problems and produced sensitivity coefficients that agreed well with both reference sensitivities and multigroup TSUNAMI-3D sensitivity coefficients. The newly developed CLUTCH method was observed to produce sensitivity coefficients with high figures of merit and a low memory footprint, and both continuous-energy sensitivity methods met or exceeded the accuracy of the multigroup TSUNAMI-3D calculations. (authors)

Three-dimensional assessment of scoliosis based on ultrasound data

NASA Astrophysics Data System (ADS)

Zhang, Junhua; Li, Hongjian; Yu, Bo

2015-12-01

In this study, an approach was proposed to assess the 3D scoliotic deformity based on ultrasound data. The 3D spine model was reconstructed by using a freehand 3D ultrasound imaging system. The geometric torsion was then calculated from the reconstructed spine model. A thoracic spine phantom set at a given pose was used in the experiment. The geometric torsion of the spine phantom calculated from the freehand ultrasound imaging system was 0.041 mm-1 which was close to that calculated from the biplanar radiographs (0.025 mm-1). Therefore, ultrasound is a promising technique for the 3D assessment of scoliosis.

Efficient implementation of the 3D-DDA ray traversal algorithm on GPU and its application in radiation dose calculation.

PubMed

Xiao, Kai; Chen, Danny Z; Hu, X Sharon; Zhou, Bo

2012-12-01

The three-dimensional digital differential analyzer (3D-DDA) algorithm is a widely used ray traversal method, which is also at the core of many convolution∕superposition (C∕S) dose calculation approaches. However, porting existing C∕S dose calculation methods onto graphics processing unit (GPU) has brought challenges to retaining the efficiency of this algorithm. In particular, straightforward implementation of the original 3D-DDA algorithm inflicts a lot of branch divergence which conflicts with the GPU programming model and leads to suboptimal performance. In this paper, an efficient GPU implementation of the 3D-DDA algorithm is proposed, which effectively reduces such branch divergence and improves performance of the C∕S dose calculation programs running on GPU. The main idea of the proposed method is to convert a number of conditional statements in the original 3D-DDA algorithm into a set of simple operations (e.g., arithmetic, comparison, and logic) which are better supported by the GPU architecture. To verify and demonstrate the performance improvement, this ray traversal method was integrated into a GPU-based collapsed cone convolution∕superposition (CCCS) dose calculation program. The proposed method has been tested using a water phantom and various clinical cases on an NVIDIA GTX570 GPU. The CCCS dose calculation program based on the efficient 3D-DDA ray traversal implementation runs 1.42 ∼ 2.67× faster than the one based on the original 3D-DDA implementation, without losing any accuracy. The results show that the proposed method can effectively reduce branch divergence in the original 3D-DDA ray traversal algorithm and improve the performance of the CCCS program running on GPU. Considering the wide utilization of the 3D-DDA algorithm, various applications can benefit from this implementation method.

Mapping Nearby Terrain in 3D by Use of a Grid of Laser Spots

NASA Technical Reports Server (NTRS)

Padgett, Curtis; Liebe, Carl; Chang, Johnny; Brown, Kenneth

2007-01-01

A proposed optoelectronic system, to be mounted aboard an exploratory robotic vehicle, would be used to generate a three-dimensional (3D) map of nearby terrain and obstacles for purposes of navigating the vehicle across the terrain and avoiding the obstacles. The difference between this system and the other systems would lie in the details of implementation. In this system, the illumination would be provided by a laser. The beam from the laser would pass through a two-dimensional diffraction grating, which would divide the beam into multiple beams propagating in different, fixed, known directions. These beams would form a grid of bright spots on the nearby terrain and obstacles. The centroid of each bright spot in the image would be computed. For each such spot, the combination of (1) the centroid, (2) the known direction of the light beam that produced the spot, and (3) the known baseline would constitute sufficient information for calculating the 3D position of the spot.

3D palmprint data fast acquisition and recognition

NASA Astrophysics Data System (ADS)

Wang, Xiaoxu; Huang, Shujun; Gao, Nan; Zhang, Zonghua

2014-11-01

This paper presents a fast 3D (Three-Dimension) palmprint capturing system and develops an efficient 3D palmprint feature extraction and recognition method. In order to fast acquire accurate 3D shape and texture of palmprint, a DLP projector triggers a CCD camera to realize synchronization. By generating and projecting green fringe pattern images onto the measured palm surface, 3D palmprint data are calculated from the fringe pattern images. The periodic feature vector can be derived from the calculated 3D palmprint data, so undistorted 3D biometrics is obtained. Using the obtained 3D palmprint data, feature matching test have been carried out by Gabor filter, competition rules and the mean curvature. Experimental results on capturing 3D palmprint show that the proposed acquisition method can fast get 3D shape information of palmprint. Some initial experiments on recognition show the proposed method is efficient by using 3D palmprint data.

Electron Impact Exciation of Fe IX

NASA Astrophysics Data System (ADS)

Tayal, Swaraj; Zatsarinny, Oleg

2015-05-01

Transition probabilities and electron impact excitation collision strengths and rates for astrophysically important extreme ultraviolet lines of Fe IX are calculated. The 322 fine-structure levels of the 3s2 3p6 , 3s2 3p5 3 d , 3 s 3p6 3 d , 3s2 3p5 4 s , and 3s2 3p4 3d2 configurations are included in our calculations. The collision strengths have been calculated using the B-spline Breit-Pauli R-matrix method for all fine-structure transitions among the 322 levels. The mass, Darwin, and spin-orbit relativistic effects are included in the Breit-Pauli Hamiltonian in the scattering calculation. The one-body and two-body relativistic operators are included in the multi-configuration Hartree-Fock calculations of transition probabilities. Several sets of non-orthogonal spectroscopic and correlation radial orbitals are used to obtain accurate description of Fe IX levels and to represent the scattering functions. The calculated excitation energies are in very good agreement with experiment and represents an improvement over the previous calculations. The present collision strengths show reasonable agreement with the previously available R-matrix and distorted-wave calculations. This research is supported by NASA grant from the Solar and Heliophysics Program.

Quantitative Microstructure Characterization of a NMC Electrode

DOE Office of Scientific and Technical Information (OSTI.GOV)

Usseglio Viretta, Francois L; Smith, Kandler A

Performance of lithium-ion batteries (LIBs) is strongly influenced by the porous microstructure of their electrodes. In this work, 3D microstructures of calendared and un-calendared positive electrode LiNi1/3Mn1/3Co1/3O2 (NMC) have been investigated in order to extract relevant properties useful for battery modeling. Transport (volume fraction, connectivity, particle size and tortuosity) and electrochemical (specific surface area) properties have been calculated for the pore and the active material. Special attention has been paid to determine the size of the so-called representative volume element (RVE) required to be statistically representative of the heterogeneous medium. Several parameters have been calculated using a panel of differentmore » numerical methods in order to compare their results. Besides, the image level of detail has been evaluated (using original criteria based upon edge detection) to assess the overall data quality available for the study.« less

Characterization of Pressure Fields of Focused Transducers at TÜBİTAK UME

NASA Astrophysics Data System (ADS)

Karaböce, B.; Şahin, A.; İnce, A. T.; Skarlatos, Y.

Field radiated by HIFU (High Intensity Focused Ultrasound) has been investigated by measuring its pressure field and mapping in 2-D and 3-D. A new ultrasound pressure measurement system has been designed and constructed at TÜBİTAK UME (The Scientific and Technological Research Council of Turkey, the National Metrology Institute). System consists of a water tank, positioning system, measurement devices and a controlling program. The hydrophone was attached to a 3-axis, computer-controlled positioning system for alignment with the ultrasound source. The signal was captured and analyzed by the commercially available LabVIEW 8.1 software. The measurements of the ultrasound field were carried out with a needle hydrophone. For each waveform, p, p+ and p-pressures have been calculated. Wave behaviors produced by the KZK model and from experiments look like similar in general. In p, p+, p- the focal point, zero point after the primary peak (focus) and extremum points in the near field well match.

Assessment of a visually guided autonomous exploration robot

NASA Astrophysics Data System (ADS)

Harris, C.; Evans, R.; Tidey, E.

2008-10-01

A system has been developed to enable a robot vehicle to autonomously explore and map an indoor environment using only visual sensors. The vehicle is equipped with a single camera, whose output is wirelessly transmitted to an off-board standard PC for processing. Visual features within the camera imagery are extracted and tracked, and their 3D positions are calculated using a Structure from Motion algorithm. As the vehicle travels, obstacles in its surroundings are identified and a map of the explored region is generated. This paper discusses suitable criteria for assessing the performance of the system by computer-based simulation and practical experiments with a real vehicle. Performance measures identified include the positional accuracy of the 3D map and the vehicle's location, the efficiency and completeness of the exploration and the system reliability. Selected results are presented and the effect of key system parameters and algorithms on performance is assessed. This work was funded by the Systems Engineering for Autonomous Systems (SEAS) Defence Technology Centre established by the UK Ministry of Defence.

Calculation of voltages in electric power transmission lines during historic geomagnetic storms: An investigation using realistic earth impedances

USGS Publications Warehouse

Lucas, Greg M.; Love, Jeffrey J.; Kelbert, Anna

2018-01-01

Commonly, one-dimensional (1-D) Earth impedances have been used to calculate the voltages induced across electric power transmission lines during geomagnetic storms under the assumption that much of the three-dimensional structure of the Earth gets smoothed when integrating along power transmission lines. We calculate the voltage across power transmission lines in the mid-Atlantic region with both regional 1-D impedances and 64 empirical 3-D impedances obtained from a magnetotelluric survey. The use of 3-D impedances produces substantially more spatial variance in the calculated voltages, with the voltages being more than an order of magnitude different, both higher and lower, than the voltages calculated utilizing regional 1-D impedances. During the March 1989 geomagnetic storm 62 transmission lines exceed 100 V when utilizing empirical 3-D impedances, whereas 16 transmission lines exceed 100 V when utilizing regional 1-D impedances. This demonstrates the importance of using realistic impedances to understand and quantify the impact that a geomagnetic storm has on power grids.

Qualifying CT for wrist arthroplasty: extending techniques for total hip arthroplasty to total wrist arthroplasty

NASA Astrophysics Data System (ADS)

Alcala, Yvonne; Olivecrona, Henrik; Olivecrona, Lotta; Noz, Marilyn E.; Maguire, Gerald Q., Jr.; Zeleznik, Michael P.; Sollerman, Christer

2005-04-01

The purpose of this study was to extend previous work to detect migration of total wrist arthroplasty non-invasively, and with greater accuracy. Two human cadaverous arms, each with a cemented total wrist implant, were used in this study. In one of the arms, 1 mm tantalum balls were implanted, six in the carpal bones and five in the radius. Five CT scans of each arm were acquired, changing the position of the arm each time to mimic different positions patients might take on repeated examinations. Registration of CT volume data sets was performed using an extensively validated, 3D semi-automatic volume fusion tool in which co-homologous point pairs (landmarks) are chosen on each volume to be registered. Three sets of ten cases each were obtained by placing landmarks on 1) bone only (using only arm one), 2) tantalum implants only, and 3) bone and tantalum implants (both using only arm two). The accuracy of the match was assessed visually in 2D and 3D, and numerically by calculating the distance difference between the actual position of the transformed landmarks and their ideal position (i.e., the reference landmark positions). All cases were matched visually within one width of cortical bone and numerically within one half CT voxel (0.32 mm, p = 0.05). This method matched only the bone/arm and not the prosthetic component per se, thus making it possible to detect prosthetic movement and wear. This method was clinically used for one patient with pain. Loosening of the carpal prosthetic component was accurately detected and this was confirmed at surgery.

[Principles of the EOS™ X-ray machine and its use in daily orthopedic practice].

PubMed

Illés, Tamás; Somoskeöy, Szabolcs

2012-02-26

The EOS™ X-ray machine, based on a Nobel prize-winning invention in Physics in the field of particle detection, is capable of simultaneously capturing biplanar X-ray images by slot scanning of the whole body in an upright, physiological load-bearing position, using ultra low radiation doses. The simultaneous capture of spatially calibrated anterioposterior and lateral images allows the performance of a three-dimensional (3D) surface reconstruction of the skeletal system by a special software. Parts of the skeletal system in X-ray images and 3D-reconstructed models appear in true 1:1 scale for size and volume, thus spinal and vertebral parameters, lower limb axis lengths and angles, as well as any relevant clinical parameters in orthopedic practice could be very precisely measured and calculated. Visualization of 3D reconstructed models in various views by the sterEOS 3D software enables the presentation of top view images, through which one can analyze the rotational conditions of lower limbs, joints and spine deformities in horizontal plane and this provides revolutionary novel possibilities in orthopedic surgery, especially in spine surgery.

Three-Phase 3D Reconstruction of a LiCoO 2 Cathode via FIB-SEM Tomography

DOE PAGES

Liu, Zhao; Chen-Wiegart, Yu-chen K.; Wang, Jun; ...

2016-01-14

Three-phase three-dimensional (3D) microstructural reconstructions of lithium-ion battery electrodes are critical input for 3D simulations of electrode lithiation/delithiation, which provide a detailed understanding of battery operation. In this report, 3D images of a LiCoO 2electrode are achieved using focused ion beam-scanning electron microscopy (FIB-SEM), with clear contrast among the three phases: LiCoO 2particles, carbonaceous phases (carbon and binder) and the electrolyte space. The good contrast was achieved by utilizing an improved FIB-SEM sample preparation method that combined infiltration of the electrolyte space with a low-viscosity silicone resin and triple ion-beam polishing. Morphological parameters quantified include phase volume fraction, surface area,more » feature size distribution, connectivity, and tortuosity. Electrolyte tortuosity was determined using two different geometric calculations that were in good agreement. In conclusion, the electrolyte tortuosity distribution versus position within the electrode was found to be highly inhomogeneous; this will lead to inhomogeneous electrode lithiation/delithiation at high C-rates that could potentially cause battery degradation.« less

SU-E-T-348: Verification MU Calculation for Conformal Radiotherapy with Multileaf Collimator Using Report AAPM TG 114

DOE Office of Scientific and Technical Information (OSTI.GOV)

Adrada, A; Tello, Z; Medina, L

Purpose: The purpose of this work was to develop and validate an open source independent MU dose calculation software for 3D conformal radiotherapy with multileaf high and low resolution according to the report of AAPM TG 11 Methods: Treatment plans were done using Iplan v4.5 BrainLAB TPS. A 6MV photon beam produced by Primus and Novalis linear accelerators equipped with an Optifocus MLC and HDMLC, respectively. TPS dose calculation algorithms were pencil beam and Monte Carlo. 1082 treatments plans were selected for the study. The algorithm was written in free and open source CodeBlocks C++ platform. Treatment plans were importedmore » by the software using RTP format. Equivalent size field is obtained from the positions of the leaves; the effective depth of calculation can be introduced by TPS's dosimetry report or automatically calculated starting from SSD. The inverse square law is calculated by the 3D coordinates of the isocenter and normalization point of the treatment plan. The dosimetric parameters TPR, Sc, Sp and WF are linearly interpolated. Results: 1082 plans of both machines were analyzed. The average uncertainty between the TPS and the independent calculation was −0.43% ± 2.42% [−7.90%, 7.50%]. Specifically for the Primus the variation obtained was −0.85% ± 2.53% and for the Novalis 0.00% ± 2.23%. Data show that 94.8% of the cases the uncertainty was less than or equal to 5%, while 98.9% is less than or equal to 6%. Conclusion: The developed software is appropriate for use in calculation of UM. This software can be obtained upon request.« less

New two-dimensional boron nitride allotropes with attractive electronic and optical properties

NASA Astrophysics Data System (ADS)

Shahrokhi, Masoud; Mortazavi, Bohayra; Berdiyorov, Golibjon R.

2017-03-01

Using first principles calculations, structural, electronic and optical properties of five new 2D boron nitride (BN) allotropes have been studied. The results exhibit that the cohesive energy for all these five new allotrope is positive such as all these systems are stable; therefore, it is possible to synthesize these structures in experiments. It is found that the band gap of all new 2D BN allotropes is smaller than the h-BN sheet. In our calculations the dielectric tensor is derived within the random phase approximation (RPA). Specifically, the dielectric function, refraction index and the loss function, of the 2D BN allotropes are calculated for both parallel and perpendicular electric field polarizations. The results show that the optical spectra are anisotropic along these two polarizations. The results obtained from our calculations are beneficial to practical applications of these 2D BN allotropes in optoelectronics and electronics.

Lenses matching of compound eye for target positioning

NASA Astrophysics Data System (ADS)

Guo, Fang; Zheng, Yan Pei; Wang, Keyi

2012-10-01

Compound eye, as a new imaging method with multi-lens for a large field of view, could complete target positioning and detection fastly, especially at close range. Therefore it could be applicated in the fields of military and medical treatment and aviation with vast market potential and development prospect. Yet the compound eye imaging method designed use three layer construction of multiple lens array arranged in a curved surface and refractive lens and imaging sensor of CMOS. In order to simplify process structure and increase the imaging area of every sub-eye, the imaging area of every eye is coved with the whole CMOS. Therefore, for several imaging point of one target, the corresponding lens of every imaging point is unkonown, and thus to identify. So an algorithm was put forward. Firstly, according to the Regular Geometry relationship of several adjacent lenses, data organization of seven lenses with a main lens was built. Subsequently, by the data organization, when one target was caught by several unknown lenses, we search every combined type of the received lenses. And for every combined type, two lenses were selected to combine and were used to calculate one three-dimensional (3D) coordinate of the target. If the 3D coordinates are same to the some combine type of the lenses numbers, in theory, the lenses and the imaging points are matched. So according to error of the 3D coordinates is calculated by the different seven lenses numbers combines, the unknown lenses could be distinguished. The experimental results show that the presented algorithm is feasible and can complete matching task for imaging points and corresponding lenses.

Net community calcification and production rates from Palmyra Atoll using a boundary layer gradient flux approach

NASA Astrophysics Data System (ADS)

Takeshita, Y.; McGillis, W. R.; Martz, T. R.; Price, N.; Smith, J.; Donham, E. M.

2016-02-01

Coral reefs are a highly dynamic system, where large variability in environmental conditions (e.g. pH) occurs on timescales of minutes to hours. Yet, techniques that are capable of monitoring reef calcification rates without artificial confinement on the same frequency are scarce. Here, we present a 2 week time series of sub-hourly, in situ benthic net community production (Pnet) and net community calcification (Gnet) rates from a reef terrace at Palmyra Atoll using the Benthic Ecosystem and Acidification Monitoring System (BEAMS). The net metabolism rates reported here are measured under natural conditions, without any alterations to the environment (e.g. light, flow, pH). The BEAMS measures the chemical gradient and the current velocity profile in the benthic boundary layer using autonomous sensors to calculate the chemical flux from the benthos. The O2 and total alkalinity (TA) fluxes were used to calculate Pnet and Gnet, respectively; TA gradients were calculated from pH and O2 measurements. Gnet can be constrained to better than 3 mmol CaCO3 m-2 hr-1 using this approach, based on three simultaneous BEAMS deployments. A clear diel cycle of Gnet was observed, where the peak day time Gnet and average nighttime Gnet were 14 and 1 mmol CaCO3 m-2 hr-1, respectively. Integrated daily Gnet ranged from 76 to 219 mmol CaCO3 m-2 d-1, with an average of 107 ± 14 mmol CaCO3 m-2 d-1. Light had the strongest control over Gnet, with current velocity having a smaller yet noticeable effect. During the deployment, pH varied by 0.16 (ranged between 7.92 and 8.08), and a significant positive relationship was observed between pH and Gnet. However, pH was also positively correlated with current velocity and Pnet, making it difficult to determine if natural variability in pH was significantly affecting Gnet on the timescale of days to weeks.

Image-Guided Radiotherapy for Left-Sided Breast Cancer Patients: Geometrical Uncertainty of the Heart

DOE Office of Scientific and Technical Information (OSTI.GOV)

Topolnjak, Rajko; Borst, Gerben R.; Nijkamp, Jasper

Purpose: To quantify the geometrical uncertainties for the heart during radiotherapy treatment of left-sided breast cancer patients and to determine and validate planning organ at risk volume (PRV) margins. Methods and Materials: Twenty-two patients treated in supine position in 28 fractions with regularly acquired cone-beam computed tomography (CBCT) scans for offline setup correction were included. Retrospectively, the CBCT scans were reconstructed into 10-phase respiration correlated four-dimensional scans. The heart was registered in each breathing phase to the planning CT scan to establish the respiratory heart motion during the CBCT scan ({sigma}{sub resp}). The average of the respiratory motion was calculatedmore » as the heart displacement error for a fraction. Subsequently, the systematic ({Sigma}), random ({sigma}), and total random ({sigma}{sub tot}={radical}({sigma}{sup 2}+{sigma}{sub resp}{sup 2})) errors of the heart position were calculated. Based on the errors a PRV margin for the heart was calculated to ensure that the maximum heart dose (D{sub max}) is not underestimated in at least 90% of the cases (M{sub heart} = 1.3{Sigma}-0.5{sigma}{sub tot}). All analysis were performed in left-right (LR), craniocaudal (CC), and anteroposterior (AP) directions with respect to both online and offline bony anatomy setup corrections. The PRV margin was validated by accumulating the dose to the heart based on the heart registrations and comparing the planned PRV D{sub max} to the accumulated heart D{sub max}. Results: For online setup correction, the cardiac geometrical uncertainties and PRV margins were N-Ary-Summation = 2.2/3.2/2.1 mm, {sigma} = 2.1/2.9/1.4 mm, and M{sub heart} = 1.6/2.3/1.3 mm for LR/CC/AP, respectively. For offline setup correction these were N-Ary-Summation = 2.4/3.7/2.2 mm, {sigma} = 2.9/4.1/2.7 mm, and M{sub heart} = 1.6/2.1/1.4 mm. Cardiac motion induced by breathing was {sigma}{sub resp} = 1.4/2.9/1.4 mm for LR/CC/AP. The PRV D{sub max} underestimated the accumulated heart D{sub max} for 9.1% patients using online and 13.6% patients using offline bony anatomy setup correction, which validated that PRV margin size was adequate. Conclusion: Considerable cardiac position variability relative to the bony anatomy was observed in breast cancer patients. A PRV margin can be used during treatment planning to take these uncertainties into account.« less

Intraocular lens power selection and positioning with and without intraoperative aberrometry.

PubMed

Hatch, Kathryn M; Woodcock, Emily C; Talamo, Jonathan H

2015-04-01

To determine the value of intraoperative aberrometry in cases of toric intraocular lens (IOL) implantation and positioning. In this non-randomized retrospective comparative trial, two groups of eyes underwent cataract extraction with toric IOL implantation: the aberrometry group (n = 37 eyes), where toric IOL power and alignment were determined before surgery with automated keratometry, standard optical biometry, and an online calculator and then refined using intraoperative aberrometry, and the toric calculator group (n = 27 eyes), where IOL selection was performed in a similar manner but without intraoperative aberrometry. The primary outcome measure was mean postoperative residual refractive astigmatism (RRA). Mean RRA measured at follow-up after surgery was 0.46 ± 0.42 and 0.68 ± 0.34 diopters (D) in the aberrometry and toric calculator groups, respectively (P = .0153). A 75% and 57% reduction in cylinder was noted between preoperative keratometric astigmatism and postoperative RRA in the aberrometry and toric calculator groups, respectively (P = .0027). RRA of 0.25 D or less, 0.50 D or less, 0.75 D or less, and 1.00 D or less was seen 38%, 78%, 86%, and 95% of the time, respectively, in the aberrometry group and 22%, 33%, 74%, and 89% of the time, respectively, in the toric calculator group. These data show that the chance of a patient being in a lower postoperative RRA range increased when intraoperative aberrometry was used (P = .0130). Patients undergoing cataract extraction with toric IOL placement aided by intraoperative aberrometry were 2.4 times more likely to have less than 0.50 D of RRA compared to standard methods. Copyright 2015, SLACK Incorporated.

Modélisation par éléments finis 3D du champ magnétostatique dans les enroulements des réactances cuirassées de grande puissance. Comparaison avec le calcul en 2D

NASA Astrophysics Data System (ADS)

Ngnegueu, Triomphant; Terme, Claude; Mailhot, Michel

1993-03-01

In this paper, the finite element method is applied for the computation of the magnetostatic field in the windings of a shell-form reactor. The modeling is carried out in 3D, using FLUX3D, a software developed at the Laboratoire d'Electrotechnique de Grenoble. The results are compared to those obtained in 2D. These calculation results are also compared to some test results. Dans cet article, nous décrivons une application de la méthode des éléments finis pour la modélisation du champ magnétostatique dans les enroulements d'une réactance cuirassée de grande puissance. La modélisation est conduite en 3D, en utilisant le logiciel FLUX3D. Les résultats du calcul sont comparés avec ceux obtenus en 2D. Quelques comparaisons sont aussi effectuées avec des résultats de mesure.

Analyzing power measurements of (d,/sup 2/He) reactions on light nuclei

DOE Office of Scientific and Technical Information (OSTI.GOV)

Motobayashi, T.; Sakai, H.; Matsuoka, N.

1986-12-01

Spin-flip charge-exchange (d,/sup 2/He) reactions on /sup 12/C, /sup 13/C, and /sup 14/N were measured at E/sub d/ = 70 MeV. At forward angles, negative vector analyzing powers of -0.2 to -0.6 were observed for ..delta..L = 0 transitions for all targets studied, whereas a positive value was obtained for the transition to the 4.4 MeV excited state of /sup 12/B in the /sup 12/C(d,/sup 2/He) reaction for which ..delta..L = 1 is the main component. Distorted-wave Born-approximation calculations reproduce this ..delta..L dependence of the analyzing power. The fits to the data for ..delta..L = 0 transitions are improved ifmore » the two-step processes via d-p-/sup 2/He and d-/sup 3/He-/sup 2/He channels are taken into account.« less

Automated liver elasticity calculation for 3D MRE

NASA Astrophysics Data System (ADS)

Dzyubak, Bogdan; Glaser, Kevin J.; Manduca, Armando; Ehman, Richard L.

2017-03-01

Magnetic Resonance Elastography (MRE) is a phase-contrast MRI technique which calculates quantitative stiffness images, called elastograms, by imaging the propagation of acoustic waves in tissues. It is used clinically to diagnose liver fibrosis. Automated analysis of MRE is difficult as the corresponding MRI magnitude images (which contain anatomical information) are affected by intensity inhomogeneity, motion artifact, and poor tissue- and edge-contrast. Additionally, areas with low wave amplitude must be excluded. An automated algorithm has already been successfully developed and validated for clinical 2D MRE. 3D MRE acquires substantially more data and, due to accelerated acquisition, has exacerbated image artifacts. Also, the current 3D MRE processing does not yield a confidence map to indicate MRE wave quality and guide ROI selection, as is the case in 2D. In this study, extension of the 2D automated method, with a simple wave-amplitude metric, was developed and validated against an expert reader in a set of 57 patient exams with both 2D and 3D MRE. The stiffness discrepancy with the expert for 3D MRE was -0.8% +/- 9.45% and was better than discrepancy with the same reader for 2D MRE (-3.2% +/- 10.43%), and better than the inter-reader discrepancy observed in previous studies. There were no automated processing failures in this dataset. Thus, the automated liver elasticity calculation (ALEC) algorithm is able to calculate stiffness from 3D MRE data with minimal bias and good precision, while enabling stiffness measurements to be fully reproducible and to be easily performed on the large 3D MRE datasets.

2-D Versus 3-D Cross-Correlation-Based Radial and Circumferential Strain Estimation Using Multiplane 2-D Ultrafast Ultrasound in a 3-D Atherosclerotic Carotid Artery Model.

PubMed

Fekkes, Stein; Swillens, Abigail E S; Hansen, Hendrik H G; Saris, Anne E C M; Nillesen, Maartje M; Iannaccone, Francesco; Segers, Patrick; de Korte, Chris L

2016-10-01

Three-dimensional (3-D) strain estimation might improve the detection and localization of high strain regions in the carotid artery (CA) for identification of vulnerable plaques. This paper compares 2-D versus 3-D displacement estimation in terms of radial and circumferential strain using simulated ultrasound (US) images of a patient-specific 3-D atherosclerotic CA model at the bifurcation embedded in surrounding tissue generated with ABAQUS software. Global longitudinal motion was superimposed to the model based on the literature data. A Philips L11-3 linear array transducer was simulated, which transmitted plane waves at three alternating angles at a pulse repetition rate of 10 kHz. Interframe (IF) radio-frequency US data were simulated in Field II for 191 equally spaced longitudinal positions of the internal CA. Accumulated radial and circumferential displacements were estimated using tracking of the IF displacements estimated by a two-step normalized cross-correlation method and displacement compounding. Least-squares strain estimation was performed to determine accumulated radial and circumferential strain. The performance of the 2-D and 3-D methods was compared by calculating the root-mean-squared error of the estimated strains with respect to the reference strains obtained from the model. More accurate strain images were obtained using the 3-D displacement estimation for the entire cardiac cycle. The 3-D technique clearly outperformed the 2-D technique in phases with high IF longitudinal motion. In fact, the large IF longitudinal motion rendered it impossible to accurately track the tissue and cumulate strains over the entire cardiac cycle with the 2-D technique.

Effect of audio instruction on tracking errors using a four-dimensional image-guided radiotherapy system.

PubMed

Nakamura, Mitsuhiro; Sawada, Akira; Mukumoto, Nobutaka; Takahashi, Kunio; Mizowaki, Takashi; Kokubo, Masaki; Hiraoka, Masahiro

2013-09-06

The Vero4DRT (MHI-TM2000) is capable of performing X-ray image-based tracking (X-ray Tracking) that directly tracks the target or fiducial markers under continuous kV X-ray imaging. Previously, we have shown that irregular respiratory patterns increased X-ray Tracking errors. Thus, we assumed that audio instruction, which generally improves the periodicity of respiration, should reduce tracking errors. The purpose of this study was to assess the effect of audio instruction on X-ray Tracking errors. Anterior-posterior abdominal skin-surface displacements obtained from ten lung cancer patients under free breathing and simple audio instruction were used as an alternative to tumor motion in the superior-inferior direction. First, a sequential predictive model based on the Levinson-Durbin algorithm was created to estimate the future three-dimensional (3D) target position under continuous kV X-ray imaging while moving a steel ball target of 9.5 mm in diameter. After creating the predictive model, the future 3D target position was sequentially calculated from the current and past 3D target positions based on the predictive model every 70 ms under continuous kV X-ray imaging. Simultaneously, the system controller of the Vero4DRT calculated the corresponding pan and tilt rotational angles of the gimbaled X-ray head, which then adjusted its orientation to the target. The calculated and current rotational angles of the gimbaled X-ray head were recorded every 5 ms. The target position measured by the laser displacement gauge was synchronously recorded every 10 msec. Total tracking system errors (ET) were compared between free breathing and audio instruction. Audio instruction significantly improved breathing regularity (p < 0.01). The mean ± standard deviation of the 95th percentile of ET (E95T ) was 1.7 ± 0.5 mm (range: 1.1-2.6mm) under free breathing (E95T,FB) and 1.9 ± 0.5 mm (range: 1.2-2.7 mm) under audio instruction (E95T,AI). E95T,AI was larger than E95T,FB for five patients; no significant difference was found between E95T,FB and E95T,AI (p = 0.21). Correlation analysis revealed that the rapid respiratory velocity significantly increased E95T. Although audio instruction improved breathing regularity, it also increased the respiratory velocity, which did not necessarily reduce tracking errors.

Effect of audio instruction on tracking errors using a four‐dimensional image‐guided radiotherapy system

PubMed Central

Sawada, Akira; Mukumoto, Nobutaka; Takahashi, Kunio; Mizowaki, Takashi; Kokubo, Masaki; Hiraoka, Masahiro

2013-01-01

The Vero4DRT (MHI‐TM2000) is capable of performing X‐ray image‐based tracking (X‐ray Tracking) that directly tracks the target or fiducial markers under continuous kV X‐ray imaging. Previously, we have shown that irregular respiratory patterns increased X‐ray Tracking errors. Thus, we assumed that audio instruction, which generally improves the periodicity of respiration, should reduce tracking errors. The purpose of this study was to assess the effect of audio instruction on X‐ray Tracking errors. Anterior‐posterior abdominal skin‐surface displacements obtained from ten lung cancer patients under free breathing and simple audio instruction were used as an alternative to tumor motion in the superior‐inferior direction. First, a sequential predictive model based on the Levinson‐Durbin algorithm was created to estimate the future three‐dimensional (3D) target position under continuous kV X‐ray imaging while moving a steel ball target of 9.5 mm in diameter. After creating the predictive model, the future 3D target position was sequentially calculated from the current and past 3D target positions based on the predictive model every 70 ms under continuous kV X‐ray imaging. Simultaneously, the system controller of the Vero4DRT calculated the corresponding pan and tilt rotational angles of the gimbaled X‐ray head, which then adjusted its orientation to the target. The calculated and current rotational angles of the gimbaled X‐ray head were recorded every 5 ms. The target position measured by the laser displacement gauge was synchronously recorded every 10 msec. Total tracking system errors (ET) were compared between free breathing and audio instruction. Audio instruction significantly improved breathing regularity (p < 0.01). The mean ± standard deviation of the 95th percentile of ET (E95T) was 1.7 ± 0.5 mm (range: 1.1–2.6 mm) under free breathing (E95T,FB) and 1.9 ± 0.5 mm (range: 1.2–2.7 mm) under audio instruction (E95T,AI). E95T,AI was larger than E95T,FB for five patients; no significant difference was found between E95T,FB and ET,AI95(p = 0.21). Correlation analysis revealed that the rapid respiratory velocity significantly increased E95T. Although audio instruction improved breathing regularity, it also increased the respiratory velocity, which did not necessarily reduce tracking errors. PACS number: 87.55.ne, 87.57.N‐, 87.59.C‐, PMID:24036880

Development of an atmospheric infrared radiation model with high clouds for target detection

NASA Astrophysics Data System (ADS)

Bellisario, Christophe; Malherbe, Claire; Schweitzer, Caroline; Stein, Karin

2016-10-01

In the field of target detection, the simulation of the camera FOV (field of view) background is a significant issue. The presence of heterogeneous clouds might have a strong impact on a target detection algorithm. In order to address this issue, we present here the construction of the CERAMIC package (Cloudy Environment for RAdiance and MIcrophysics Computation) that combines cloud microphysical computation and 3D radiance computation to produce a 3D atmospheric infrared radiance in attendance of clouds. The input of CERAMIC starts with an observer with a spatial position and a defined FOV (by the mean of a zenithal angle and an azimuthal angle). We introduce a 3D cloud generator provided by the French LaMP for statistical and simplified physics. The cloud generator is implemented with atmospheric profiles including heterogeneity factor for 3D fluctuations. CERAMIC also includes a cloud database from the French CNRM for a physical approach. We present here some statistics developed about the spatial and time evolution of the clouds. Molecular optical properties are provided by the model MATISSE (Modélisation Avancée de la Terre pour l'Imagerie et la Simulation des Scènes et de leur Environnement). The 3D radiance is computed with the model LUCI (for LUminance de CIrrus). It takes into account 3D microphysics with a resolution of 5 cm-1 over a SWIR bandwidth. In order to have a fast computation time, most of the radiance contributors are calculated with analytical expressions. The multiple scattering phenomena are more difficult to model. Here a discrete ordinate method with correlated-K precision to compute the average radiance is used. We add a 3D fluctuations model (based on a behavioral model) taking into account microphysics variations. In fine, the following parameters are calculated: transmission, thermal radiance, single scattering radiance, radiance observed through the cloud and multiple scattering radiance. Spatial images are produced, with a dimension of 10 km x 10 km and a resolution of 0.1 km with each contribution of the radiance separated. We present here the first results with examples of a typical scenarii. A 1D comparison in results is made with the use of the MATISSE model by separating each radiance calculated, in order to validate outputs. The code performance in 3D is shown by comparing LUCI to SHDOM model, referency code which uses the Spherical Harmonic Discrete Ordinate Method for 3D Atmospheric Radiative Transfer model. The results obtained by the different codes present a strong agreement and the sources of small differences are considered. An important gain in time is observed for LUCI versus SHDOM. We finally conclude on various scenarios for case analysis.

Polyketides with α-Glucosidase Inhibitory Activity from a Mangrove Endophytic Fungus, Penicillium sp. HN29-3B1.

PubMed

Liu, Yayue; Yang, Qin; Xia, Guoping; Huang, Hongbo; Li, Hanxiang; Ma, Lin; Lu, Yongjun; He, Lei; Xia, Xuekui; She, Zhigang

2015-08-28

Five new compounds, pinazaphilones A and B (1, 2), two phenolic compounds (4, 5), and penicidone D (6), together with the known Sch 1385568 (3), (±)-penifupyrone (7), 3-O-methylfunicone (8), 5-methylbenzene-1,3-diol (9), and 2,4-dihydroxy-6-methylbenzoic acid (10) were obtained from the culture of the endophytic fungus Penicillium sp. HN29-3B1, which was isolated from a fresh branch of the mangrove plant Cerbera manghas collected from the South China Sea. Their structures were determined by analysis of 1D and 2D NMR and mass spectroscopic data. Structures of compounds 4 and 7 were further confirmed by a single-crystal X-ray diffraction experiment using Cu Kα radiation. The absolute configurations of compounds 1-3 were assigned by quantum chemical calculations of the electronic circular dichroic spectra. Compounds 2, 3, 5, and 7 inhibited α-glucosidase with IC50 values of 28.0, 16.6, 2.2, and 14.4 μM, respectively, and are thus more potent than the positive control, acarbose.

Electronic structure of the [MNH2]+ (M = Sc-Cu) complexes.

PubMed

Hendrickx, Marc F A; Clima, Sergiu

2006-11-23

B3LYP geometry optimizations for the [MNH2]+ complexes of the first-row transition metal cations (Sc+-Cu+) were performed. Without any exception the ground states of these unsaturated amide complexes were calculated to possess planar geometries. CASPT2 binding energies that were corrected for zero-point energies and including relativistic effects show a qualitative trend across the series that closely resembles the experimental observations. The electronic structures for the complexes of the early and middle transition metal cations (Sc+-Co+) differ from the electronic structures derived for the complexes of the late transition metal cations (Ni+ and Cu+). For the former complexes the relative higher position of the 3d orbitals above the singly occupied 2p(pi) HOMO of the uncoordinated NH2 induces an electron transfer from the 3d shell to 2p(pi). The stabilization of the 3d orbitals from the left to the right along the first-row transition metal series causes these orbitals to become situated below the HOMO of the NH2 ligand for Ni+ and Cu+, preventing a transfer from occurring in the [MNH2]+ complexes of these metal cations. Analysis of the low-lying states of the amide complexes revealed a rather unique characteristic of their electronic structures that was found across the entire series. Rather exceptionally for the whole of chemistry, pi-type interactions were calculated to be stronger than the corresponding sigma-type interactions. The origin of this extraordinary behavior can be ascribed to the low-lying sp2 lone pair orbital of the NH2 ligand with respect to the 3d level.

Stereoscopic motion analysis in densely packed clusters: 3D analysis of the shimmering behaviour in Giant honey bees.

PubMed

Kastberger, Gerald; Maurer, Michael; Weihmann, Frank; Ruether, Matthias; Hoetzl, Thomas; Kranner, Ilse; Bischof, Horst

2011-02-08

The detailed interpretation of mass phenomena such as human escape panic or swarm behaviour in birds, fish and insects requires detailed analysis of the 3D movements of individual participants. Here, we describe the adaptation of a 3D stereoscopic imaging method to measure the positional coordinates of individual agents in densely packed clusters. The method was applied to study behavioural aspects of shimmering in Giant honeybees, a collective defence behaviour that deters predatory wasps by visual cues, whereby individual bees flip their abdomen upwards in a split second, producing Mexican wave-like patterns. Stereoscopic imaging provided non-invasive, automated, simultaneous, in-situ 3D measurements of hundreds of bees on the nest surface regarding their thoracic position and orientation of the body length axis. Segmentation was the basis for the stereo matching, which defined correspondences of individual bees in pairs of stereo images. Stereo-matched "agent bees" were re-identified in subsequent frames by the tracking procedure and triangulated into real-world coordinates. These algorithms were required to calculate the three spatial motion components (dx: horizontal, dy: vertical and dz: towards and from the comb) of individual bees over time. The method enables the assessment of the 3D positions of individual Giant honeybees, which is not possible with single-view cameras. The method can be applied to distinguish at the individual bee level active movements of the thoraces produced by abdominal flipping from passive motions generated by the moving bee curtain. The data provide evidence that the z-deflections of thoraces are potential cues for colony-intrinsic communication. The method helps to understand the phenomenon of collective decision-making through mechanoceptive synchronization and to associate shimmering with the principles of wave propagation. With further, minor modifications, the method could be used to study aspects of other mass phenomena that involve active and passive movements of individual agents in densely packed clusters.

Stereoscopic motion analysis in densely packed clusters: 3D analysis of the shimmering behaviour in Giant honey bees

PubMed Central

2011-01-01

Background The detailed interpretation of mass phenomena such as human escape panic or swarm behaviour in birds, fish and insects requires detailed analysis of the 3D movements of individual participants. Here, we describe the adaptation of a 3D stereoscopic imaging method to measure the positional coordinates of individual agents in densely packed clusters. The method was applied to study behavioural aspects of shimmering in Giant honeybees, a collective defence behaviour that deters predatory wasps by visual cues, whereby individual bees flip their abdomen upwards in a split second, producing Mexican wave-like patterns. Results Stereoscopic imaging provided non-invasive, automated, simultaneous, in-situ 3D measurements of hundreds of bees on the nest surface regarding their thoracic position and orientation of the body length axis. Segmentation was the basis for the stereo matching, which defined correspondences of individual bees in pairs of stereo images. Stereo-matched "agent bees" were re-identified in subsequent frames by the tracking procedure and triangulated into real-world coordinates. These algorithms were required to calculate the three spatial motion components (dx: horizontal, dy: vertical and dz: towards and from the comb) of individual bees over time. Conclusions The method enables the assessment of the 3D positions of individual Giant honeybees, which is not possible with single-view cameras. The method can be applied to distinguish at the individual bee level active movements of the thoraces produced by abdominal flipping from passive motions generated by the moving bee curtain. The data provide evidence that the z-deflections of thoraces are potential cues for colony-intrinsic communication. The method helps to understand the phenomenon of collective decision-making through mechanoceptive synchronization and to associate shimmering with the principles of wave propagation. With further, minor modifications, the method could be used to study aspects of other mass phenomena that involve active and passive movements of individual agents in densely packed clusters. PMID:21303539

SU-E-T-472: A Multi-Dimensional Measurements Comparison to Analyze a 3D Patient Specific QA Tool

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ashmeg, S; Jackson, J; Zhang, Y

Purpose: To quantitatively evaluate a 3D patient specific QA tool using 2D film and 3D Presage dosimetry. Methods: A brain IMRT case was delivered to Delta4, EBT2 film and Presage plastic dosimeter. The film was inserted in the solid water slabs at 7.5cm depth for measurement. The Presage dosimeter was inserted into a head phantom for 3D dose measurement. Delta4's Anatomy software was used to calculate the corresponding dose to the film in solid water slabs and to Presage in the head phantom. The results from Anatomy were compared to both calculated results from Eclipse and measured dose from filmmore » and Presage to evaluate its accuracy. Using RIT software, we compared the “Anatomy” dose to the EBT2 film measurement and the film measurement to ECLIPSE calculation. For 3D analysis, DICOM file of “Anatomy” was extracted and imported to CERR software, which was used to compare the Presage dose to both “Anatomy” calculation and ECLIPSE calculation. Gamma criteria of 3% - 3mm and 5% - 5mm was used for comparison. Results: Gamma passing rates of film vs “Anatomy”, “Anatomy” vs ECLIPSE and film vs ECLIPSE were 82.8%, 70.9% and 87.6% respectively when 3% - 3mm criteria is used. When the criteria is changed to 5% - 5mm, the passing rates became 87.8%, 76.3% and 90.8% respectively. For 3D analysis, Anatomy vs ECLIPSE showed gamma passing rate of 86.4% and 93.3% for 3% - 3mm and 5% - 5mm respectively. The rate is 77.0% for Presage vs ECLIPSE analysis. The Anatomy vs ECLIPSE were absolute dose comparison. However, film and Presage analysis were relative comparison Conclusion: The results show higher passing rate in 3D than 2D in “Anatomy” software. This could be due to the higher degrees of freedom in 3D than in 2D for gamma analysis.« less

Fast 3D dosimetric verifications based on an electronic portal imaging device using a GPU calculation engine.

PubMed

Zhu, Jinhan; Chen, Lixin; Chen, Along; Luo, Guangwen; Deng, Xiaowu; Liu, Xiaowei

2015-04-11

To use a graphic processing unit (GPU) calculation engine to implement a fast 3D pre-treatment dosimetric verification procedure based on an electronic portal imaging device (EPID). The GPU algorithm includes the deconvolution and convolution method for the fluence-map calculations, the collapsed-cone convolution/superposition (CCCS) algorithm for the 3D dose calculations and the 3D gamma evaluation calculations. The results of the GPU-based CCCS algorithm were compared to those of Monte Carlo simulations. The planned and EPID-based reconstructed dose distributions in overridden-to-water phantoms and the original patients were compared for 6 MV and 10 MV photon beams in intensity-modulated radiation therapy (IMRT) treatment plans based on dose differences and gamma analysis. The total single-field dose computation time was less than 8 s, and the gamma evaluation for a 0.1-cm grid resolution was completed in approximately 1 s. The results of the GPU-based CCCS algorithm exhibited good agreement with those of the Monte Carlo simulations. The gamma analysis indicated good agreement between the planned and reconstructed dose distributions for the treatment plans. For the target volume, the differences in the mean dose were less than 1.8%, and the differences in the maximum dose were less than 2.5%. For the critical organs, minor differences were observed between the reconstructed and planned doses. The GPU calculation engine was used to boost the speed of 3D dose and gamma evaluation calculations, thus offering the possibility of true real-time 3D dosimetric verification.

Synthesis, characterization, quantum chemical calculations and evaluation of antioxidant properties of 1,3,4-thiadiazole derivatives including 2- and 3-methoxy cinnamic acids

NASA Astrophysics Data System (ADS)

Gür, Mahmut; Muğlu, Halit; Çavuş, M. Serdar; Güder, Aytaç; Sayıner, Hakan S.; Kandemirli, Fatma

2017-04-01

A series of 1,3,4-thiadiazole derivatives including 2- and 3-methoxy cinnamic acids were synthesized, and their structures were elucidated by the UV, IR, 1H NMR, 13C NMR spectroscopies and elemental analysis. The UV and IR calculations of the molecules were performed by using B3LYP, HF and MP2 methods with selected 6-311++G(2d,2p), 6-311++G(3df,3pd) and cc-pvtz basis sets. Dipole moment, polarizability, chemical hardness/softness and electronegativity were also calculated and analyzed. Experimental FT-IR spectra and UV-Vis spectrum of the compounds were compared with theoretical data. Furthermore, antioxidant activities of the compounds were practised via different test methods such as 2,2-diphenyl-1-picryl-hydrazyl (DPPHrad), N,N-dimethyl-p-phenylenediamine (DMPDrad +), and 2,2‧-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) (ABTSrad +) scavenging activity assays. When compared with standards (BHA-Butylated hydroxyanisole, RUT-Rutin, and TRO-Trolox), it was observed that especially XIII and XIV which include methoxy groups at the o- and m-positions, respectively, had effective activities.

Poster — Thur Eve — 23: Dose and Position Quality Assurance using the RADPOS System for 4D Radiotherapy with CyberKnife

DOE Office of Scientific and Technical Information (OSTI.GOV)

Marants, R; Vandervoort, E; Cygler, J E

2014-08-15

Introduction: RADPOS 4D dosimetry system consists of a microMOSFET dosimeter combined with an electromagnetic positioning sensor, which allows for performing real-time dose and position measurements simultaneously. In this report the use of RADPOS as an independent quality assurance (QA) tool during CyberKnife 4D radiotherapy treatment is described. In addition to RADPOS, GAFCHROMIC® films were used for simultaneous dose measurement. Methods: RADPOS and films were calibrated in a Solid Water® phantom at 1.5 cm depth, SAD= 80 cm, using 60 mm cone. CT based treatment plan was created for a Solid Water® breast phantom containing metal fiducials and RADPOS probe. Dosemore » calculations were performed using iPlan pencil beam algorithm. Before the treatment delivery, GAFCHROMIC® film was inserted inside the breast phantom, next to the RADPOS probe. Then the phantom was positioned on the chest platform of the QUASAR, to which Synchrony LED optical markers were also attached. Position logging began for RADPOS and the Synchrony tracking system, the QUASAR motion was initiated and the treatment was delivered. Results: RADPOS position measurements very closely matched the LED marker positions recorded by the Synchrony camera tracking system. The RADPOS measured dose was 2.5% higher than the average film measured dose, which is within the experimental uncertainties. Treatment plan calculated dose was 4.1 and 1.6% lower than measured by RADPOS and film, respectively. This is most likely due to the inferior nature of the dose calculation algorithm. Conclusions: Our study demonstrates that RADPOS system is a useful tool for independent QA of CyberKnife treatments.« less

Accelerating and focusing protein-protein docking correlations using multi-dimensional rotational FFT generating functions.

PubMed

Ritchie, David W; Kozakov, Dima; Vajda, Sandor

2008-09-01

Predicting how proteins interact at the molecular level is a computationally intensive task. Many protein docking algorithms begin by using fast Fourier transform (FFT) correlation techniques to find putative rigid body docking orientations. Most such approaches use 3D Cartesian grids and are therefore limited to computing three dimensional (3D) translational correlations. However, translational FFTs can speed up the calculation in only three of the six rigid body degrees of freedom, and they cannot easily incorporate prior knowledge about a complex to focus and hence further accelerate the calculation. Furthemore, several groups have developed multi-term interaction potentials and others use multi-copy approaches to simulate protein flexibility, which both add to the computational cost of FFT-based docking algorithms. Hence there is a need to develop more powerful and more versatile FFT docking techniques. This article presents a closed-form 6D spherical polar Fourier correlation expression from which arbitrary multi-dimensional multi-property multi-resolution FFT correlations may be generated. The approach is demonstrated by calculating 1D, 3D and 5D rotational correlations of 3D shape and electrostatic expansions up to polynomial order L=30 on a 2 GB personal computer. As expected, 3D correlations are found to be considerably faster than 1D correlations but, surprisingly, 5D correlations are often slower than 3D correlations. Nonetheless, we show that 5D correlations will be advantageous when calculating multi-term knowledge-based interaction potentials. When docking the 84 complexes of the Protein Docking Benchmark, blind 3D shape plus electrostatic correlations take around 30 minutes on a contemporary personal computer and find acceptable solutions within the top 20 in 16 cases. Applying a simple angular constraint to focus the calculation around the receptor binding site produces acceptable solutions within the top 20 in 28 cases. Further constraining the search to the ligand binding site gives up to 48 solutions within the top 20, with calculation times of just a few minutes per complex. Hence the approach described provides a practical and fast tool for rigid body protein-protein docking, especially when prior knowledge about one or both binding sites is available.

Lupus anticoagulant: a multicenter study for a standardized and harmonized reporting.

PubMed

Poz, Alessandra; Pradella, Paola; Azzarini, Gabriella; Santarossa, Liliana; Bardin, Cristina; Zardo, Lorena; Giacomello, Roberta

2016-03-01

Laboratory assessment of Lupus anticoagulant (LAC) is very challenging because of inter and intralaboratory variability, which makes it difficult to standardize and harmonize results expression. Five hospital laboratories in North-eastern Italy shared their efforts and their experience in a cross-laboratory study, conducting the diagnostic process as homogeneously as possible and providing a better interpretation for LAC positivity. Hundred normal samples from healthy subjects (20 from each center) were processed to confirm negative upper limits and calculate positivity cutoffs of LAC integrated assays, that is dilute Russell's viper venom time (dRVVT) and silica clotting time (SCT). Moreover, 311 samples previously diagnosed by the laboratories as positive for LAC were analyzed to characterize different positivity levels for each assay. As far as the analysis of healthy subjects is concerned, negative upper limits are set at 1.17 and 1.19 for dRVVT and SCT screen ratio, respectively. Positivity cutoffs are set at 1.20 for dRVVT and 1.23 for SCT, expressed as Test Ratio calculated on screen and confirm integrated tests. Positive results for each integrated assay are subsequently divided into three subgroups: weak, moderate and strong; the results obtained are presented as a score proposal that can provide LAC interpretation. The combined use of both dRVVT and SCT assays and the definition of different positivity levels may lead to clearer, more objective LAC reporting. An interpretative table for LAC-proposed score provides LAC-positive results and it is now adopted by all centers involved in the study.

TU-F-17A-08: The Relative Accuracy of 4D Dose Accumulation for Lung Radiotherapy Using Rigid Dose Projection Versus Dose Recalculation On Every Breathing Phase

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lamb, J; Lee, C; Tee, S

2014-06-15

Purpose: To investigate the accuracy of 4D dose accumulation using projection of dose calculated on the end-exhalation, mid-ventilation, or average intensity breathing phase CT scan, versus dose accumulation performed using full Monte Carlo dose recalculation on every breathing phase. Methods: Radiotherapy plans were analyzed for 10 patients with stage I-II lung cancer planned using 4D-CT. SBRT plans were optimized using the dose calculated by a commercially-available Monte Carlo algorithm on the end-exhalation 4D-CT phase. 4D dose accumulations using deformable registration were performed with a commercially available tool that projected the planned dose onto every breathing phase without recalculation, as wellmore » as with a Monte Carlo recalculation of the dose on all breathing phases. The 3D planned dose (3D-EX), the 3D dose calculated on the average intensity image (3D-AVE), and the 4D accumulations of the dose calculated on the end-exhalation phase CT (4D-PR-EX), the mid-ventilation phase CT (4D-PR-MID), and the average intensity image (4D-PR-AVE), respectively, were compared against the accumulation of the Monte Carlo dose recalculated on every phase. Plan evaluation metrics relating to target volumes and critical structures relevant for lung SBRT were analyzed. Results: Plan evaluation metrics tabulated using 4D-PR-EX, 4D-PR-MID, and 4D-PR-AVE differed from those tabulated using Monte Carlo recalculation on every phase by an average of 0.14±0.70 Gy, - 0.11±0.51 Gy, and 0.00±0.62 Gy, respectively. Deviations of between 8 and 13 Gy were observed between the 4D-MC calculations and both 3D methods for the proximal bronchial trees of 3 patients. Conclusions: 4D dose accumulation using projection without re-calculation may be sufficiently accurate compared to 4D dose accumulated from Monte Carlo recalculation on every phase, depending on institutional protocols. Use of 4D dose accumulation should be considered when evaluating normal tissue complication probabilities as well as in clinical situations where target volumes are directly inferior to mobile critical structures.« less

Breast screening using 2D-mammography or integrating digital breast tomosynthesis (3D-mammography) for single-reading or double-reading--evidence to guide future screening strategies.

PubMed

Houssami, Nehmat; Macaskill, Petra; Bernardi, Daniela; Caumo, Francesca; Pellegrini, Marco; Brunelli, Silvia; Tuttobene, Paola; Bricolo, Paola; Fantò, Carmine; Valentini, Marvi; Ciatto, Stefano

2014-07-01

We compared detection measures for breast screening strategies comprising single-reading or double-reading using standard 2D-mammography or 2D/3D-mammography, based on the 'screening with tomosynthesis or standard mammography' (STORM) trial. STORM prospectively examined screen-reading in two sequential phases, 2D-mammography alone and integrated 2D/3D-mammography, in asymptomatic women participating in Trento and Verona (Northern Italy) population-based screening services. Outcomes were ascertained from assessment and/or excision histology or follow-up. For each screen-reading strategy we calculated the number of detected and non-detected (including interval) cancers, cancer detection rates (CDRs), false positive recall (FPR) measures and incremental CDR relative to a comparator strategy. We estimated the false:true positive (FP:TP) ratio and sensitivity of each mammography screening strategy. Paired binary data were compared using McNemar's test. Amongst 7292 screening participants, there were 65 (including six interval) breast cancers; estimated first-year interval cancer rate was 0.82/1000 screens (95% confidence interval (CI): 0.30-1.79/1000). For single-reading, 35 cancers were detected at both 2D and 2D/3D-mammography, 20 cancers were detected only with 2D/3D-mammography compared with none at 2D-mammography alone (p<0.001) and 10 cancers were not detected. For double-reading, 39 cancers were detected at 2D-mammography and 2D/3D-mammography, 20 were detected only with 2D/3D-mammography compared with none detected at 2D-mammography alone (p<0.001) and six cancers were not detected. The incremental CDR attributable to 2D/3D-mammography (versus 2D-mammography) of 2.7/1000 screens (95% CI: 1.6-4.2) was evident for single and for double-reading. Incremental CDR attributable to double-reading (versus single-reading) of 0.55/1000 screens (95% CI: -0.02-1.4) was evident for 2D-mammography and for 2D/3D-mammography. Estimated FP:TP ratios showed that 2D/3D-mammography screening strategies had more favourable FP to TP trade-off and higher sensitivity, applying single-reading or double-reading, relative to 2D-mammography screening. The evidence we report warrants rethinking of breast screening strategies and should be used to inform future evaluations of 2D/3D-mammography that assess whether or not the estimated incremental detection translates into improved screening outcomes such as a reduction in interval cancer rates. Copyright © 2014 The Authors. Published by Elsevier Ltd.. All rights reserved.

Economic evaluation of different screening alternatives for patients with clinically suspected acute deep vein thrombosis.

PubMed

Bogavac-Stanojević, Natasa; Dopsaj, Violeta; Jelić-Ivanović, Zorana; Lakić, Dragana; Vasić, Dragan; Petrova, Guenka

2013-01-01

We examined the cost-effectiveness of the three different D-dimer measurements in the screening of DVT in models with and without calculation of pre-test probability (PTP) score. Moreover, we calculated the minimal cost in DVT detection. In the group of 192 patients with clinically suspected acute DVT, we examined the three different D-dimer measurements (Innovance D-dimer, Hemosil D-dimer HS and Vidas D-dimer Exclusion II) in combination with and without PTP assessment. The diagnostic alternative employing Vidas D-dimer Exclusion II assay without and with PTP calculation gave lower incremental cost-effectiveness ratio (ICER) than the alternative employing Hemosil D-dimer HS assay (0.187 Euros vs. 0.998 Euros per one additional DVT positive patient selected for CUS in model without PTP assessment and 0.450 vs. 0.753 Euros per one DVT positive patient selected for CUS in model with PTP assessment). According to sensitivity analysis, the Hemosil D-dimer HS assay was the most cost effective alternative when one patient was admitted to the vascular ambulance per day. Vidas D-dimer Exclusion II assay was the most cost effective alternative when more than one patient were admitted to the vascular ambulance per day. Cost minimisation analysis indicated that selection of patients according to PTP score followed by D-dimer analysis decreases the cost of DVT diagnosis. ICER analysis enables laboratories to choose optimal laboratory tests according to number of patients admitted to laboratory. Results support the feasibility of using PTP scoring and D-dimer measurement before CUS examination in DVT screening.

''Reading'' the photoelectron {beta}-parameter spectrum in a resonance region

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dolmatov, V. K.; Guler, E.; Manson, S. T.

2007-09-15

The behavior of the dipole photoelectron angular distribution parameter {beta}{sub nl}({omega}) in the vicinity of autoionizing resonances is discussed. It is shown that from this behavior, surprisingly, many photoionization parameters that cannot be measured experimentally can be extracted. These are the energy positions and ordering of autoionizing resonance minima in the partial photoionization cross sections {sigma}{sub l+1} and {sigma}{sub l-1}, the energies at which these two cross sections intersect, and signs and magnitudes of the cos({delta}{sub l+1}-{delta}{sub l-1}) ({delta}{sub l{+-}}{sub 1} being the phase shifts of the dipole photoionization amplitudes D{sub l{+-}}{sub 1}, respectively) through the autoionizing resonance energy region.more » Based on this, a deeper interpretation of such effects as the width-narrowing, width-fluctuating, and q-reversal in the {beta}{sub nl} parameter spectrum in the autoionizing resonance energy region is given. As an example, calculated data for partial photoionization cross sections {sigma}{sub 3d{r_reversible}}{sub f} and {sigma}{sub 3d{r_reversible}}{sub p}, and {beta}{sub 3d} parameters for 3d photoelectrons from Cr{sup +} are presented.« less

Two-dimensional laser Doppler velocimeter and its integrated navigation with a strapdown inertial navigation system.

PubMed

Wang, Qi; Gao, Chunfeng; Zhou, Jian; Wei, Guo; Nie, Xiaoming; Long, Xingwu

2018-05-01

In the field of land navigation, a laser Doppler velocimeter (LDV) can be used to provide the velocity of a vehicle for an integrated navigation system with a strapdown inertial navigation system. In order to suppress the influence of vehicle jolts on a one-dimensional (1D) LDV, this paper designs a split-reuse two-dimensional (2D) LDV. The velocimeter is made up of two 1D velocimeter probes that are mirror-mounted. By the different effects of the vertical vibration on the two probes, the velocimeter can calculate the forward velocity and the vertical velocity of a vehicle. The results of the vehicle-integrated navigation experiments show that the 2D LDV not only can actually suppress the influence of vehicle jolts and greatly improve the navigation positioning accuracy, but also can give high-precision altitude information. The maximum horizontal position errors of the two experiments are 2.6 m and 3.2 m in 1.9 h, and the maximum altitude errors are 0.24 m and 0.22 m, respectively.

PLAN2D - A PROGRAM FOR ELASTO-PLASTIC ANALYSIS OF PLANAR FRAMES

NASA Technical Reports Server (NTRS)

Lawrence, C.

1994-01-01

PLAN2D is a FORTRAN computer program for the plastic analysis of planar rigid frame structures. Given a structure and loading pattern as input, PLAN2D calculates the ultimate load that the structure can sustain before collapse. Element moments and plastic hinge rotations are calculated for the ultimate load. The location of hinges required for a collapse mechanism to form are also determined. The program proceeds in an iterative series of linear elastic analyses. After each iteration the resulting elastic moments in each member are compared to the reserve plastic moment capacity of that member. The member or members that have moments closest to their reserve capacity will determine the minimum load factor and the site where the next hinge is to be inserted. Next, hinges are inserted and the structural stiffness matrix is reformulated. This cycle is repeated until the structure becomes unstable. At this point the ultimate collapse load is calculated by accumulating the minimum load factor from each previous iteration and multiplying them by the original input loads. PLAN2D is based on the program STAN, originally written by Dr. E.L. Wilson at U.C. Berkeley. PLAN2D has several limitations: 1) Although PLAN2D will detect unloading of hinges it does not contain the capability to remove hinges; 2) PLAN2D does not allow the user to input different positive and negative moment capacities and 3) PLAN2D does not consider the interaction between axial and plastic moment capacity. Axial yielding and buckling is ignored as is the reduction in moment capacity due to axial load. PLAN2D is written in FORTRAN and is machine independent. It has been tested on an IBM PC and a DEC MicroVAX. The program was developed in 1988.

Calculation of optical and K pre-edge absorption spectra for ferrous iron of distorted sites in oxide crystals

NASA Astrophysics Data System (ADS)

Vercamer, Vincent; Hunault, Myrtille O. J. Y.; Lelong, Gérald; Haverkort, Maurits W.; Calas, Georges; Arai, Yusuke; Hijiya, Hiroyuki; Paulatto, Lorenzo; Brouder, Christian; Arrio, Marie-Anne; Juhin, Amélie

2016-12-01

Advanced semiempirical calculations have been performed to compute simultaneously optical absorption and K pre-edge x-ray absorption spectra of Fe2 + in four distinct site symmetries found in minerals. The four symmetries, i.e., a distorted octahedron, a distorted tetrahedron, a square planar site, and a trigonal bipyramidal site, are representative of the Fe2 + sites found in crystals and glasses. A particular attention has been paid to the definition of the p -d hybridization Hamiltonian which occurs for noncentrosymmetric symmetries in order to account for electric dipole transitions. For the different sites under study, an excellent agreement between calculations and experiments was found for both optical and x-ray absorption spectra, in particular in terms of relative intensities and energy positions of electronic transitions. To our knowledge, these are the first calculations of optical absorption spectra on Fe2 + placed in such diverse site symmetries, including centrosymmetric sites. The proposed theoretical model should help to interpret the features of both the optical absorption and the K pre-edge absorption spectra of 3 d transition metal ions and to go beyond the usual fingerprint interpretation.

Real-time dose calculation and visualization for the proton therapy of ocular tumours

NASA Astrophysics Data System (ADS)

Pfeiffer, Karsten; Bendl, Rolf

2001-03-01

A new real-time dose calculation and visualization was developed as part of the new 3D treatment planning tool OCTOPUS for proton therapy of ocular tumours within a national research project together with the Hahn-Meitner Institut Berlin. The implementation resolves the common separation between parameter definition, dose calculation and evaluation and allows a direct examination of the expected dose distribution while adjusting the treatment parameters. The new tool allows the therapist to move the desired dose distribution under visual control in 3D to the appropriate place. The visualization of the resulting dose distribution as a 3D surface model, on any 2D slice or on the surface of specified ocular structures is done automatically when adapting parameters during the planning process. In addition, approximate dose volume histograms may be calculated with little extra time. The dose distribution is calculated and visualized in 200 ms with an accuracy of 6% for the 3D isodose surfaces and 8% for other objects. This paper discusses the advantages and limitations of this new approach.

Accurate quantitation of D+ fetomaternal hemorrhage by flow cytometry using a novel reagent to eliminate granulocytes from analysis.

PubMed

Kumpel, Belinda; Hazell, Matthew; Guest, Alan; Dixey, Jonathan; Mushens, Rosey; Bishop, Debbie; Wreford-Bush, Tim; Lee, Edmond

2014-05-01

Quantitation of fetomaternal hemorrhage (FMH) is performed to determine the dose of prophylactic anti-D (RhIG) required to prevent D immunization of D- women. Flow cytometry (FC) is the most accurate method. However, maternal white blood cells (WBCs) can give high background by binding anti-D nonspecifically, compromising accuracy. Maternal blood samples (69) were sent for FC quantitation of FMH after positive Kleihauer-Betke test (KBT) analysis and RhIG administration. Reagents used were BRAD-3-fluorescein isothiocyanate (FITC; anti-D), AEVZ5.3-FITC (anti-varicella zoster [anti-VZ], negative control), anti-fetal hemoglobin (HbF)-FITC, blended two-color reagents, BRAD-3-FITC/anti-CD45-phycoerythrin (PE; anti-D/L), and BRAD-3-FITC/anti-CD66b-PE (anti-D/G). PE-positive WBCs were eliminated from analysis by gating. Full blood counts were performed on maternal samples and female donors. Elevated numbers of neutrophils were present in 80% of patients. Red blood cell (RBC) indices varied widely in maternal blood. D+ FMH values obtained with anti-D/L, anti-D/G, and anti-HbF-FITC were very similar (r = 0.99, p < 0.001). Correlation between KBT and anti-HbF-FITC FMH results was low (r = 0.716). Inaccurate FMH quantitation using the current method (anti-D minus anti-VZ) occurred with 71% samples having less than 15 mL of D+ FMH (RBCs) and insufficient RhIG calculated for 9%. Using two-color reagents and anti-HbF-FITC, approximately 30% patients had elevated F cells, 26% had no fetal cells, 6% had D- FMH, 26% had 4 to 15 mL of D+ FMH, and 12% patients had more than 15 mL of D+ FMH (RBCs) requiring more than 300 μg of RhIG. Without accurate quantitation of D+ FMH by FC, some women would receive inappropriate or inadequate anti-D prophylaxis. The latter may be at risk of immunization leading to hemolytic disease of the newborn. © 2013 American Association of Blood Banks.

SU-E-T-77: Comparison of 2D and 3D Gamma Analysis in Patient-Specific QA for Prostate VMAT Plans

DOE Office of Scientific and Technical Information (OSTI.GOV)

Clemente, F; Perez, C

2014-06-01

Purpose: Patient-specific QA procedures for IMRT and VMAT are traditionally performed by comparing TPS calculations with measured single point values and plane dose distributions by means of gamma analysis. New QA devices permit us to calculate 3D dose distributions on patient anatomy as redundant secondary check and reconstruct it from measurements taken with 2D and 3D detector arrays. 3D dose calculations allow us to perform DVH-based comparisons with clinical relevance, as well as 3D gamma analysis. One of these systems (Compass, IBA Dosimetry) combines traditional 2D with new anatomical-based 3D gamma analysis. This work shows the ability of this systemmore » by comparing 2D and 3D gamma analysis in pre-treatment QA for several VMAT prostate plans. Methods: Compass is capable of calculating dose as secondary check from DICOM TPS data and reconstructing it from measurements taken by a 2D ion chamber array (MatriXX Evolution, IBA Dosimetry). Both 2D and 3D gamma tests are available to compare calculated and reconstructed dose in Compass with TPS RT Dose. Results: 15 VMAT prostate plans have been measured with Compass. Dose is reconstructed with Compass for these plans. 2D gamma comparisons can be done for any plane from dose matrix. Mean gamma passing rates for isocenter planes (axial, coronal, sagittal) are (99.7±0.2)%, (99.9±0.1)%, (99.9±0.1)% for reconstructed dose planes. 3D mean gamma passing rates are (98.5±1.7)% for PTVs, (99.1±1.5)% for rectum, (100.0±0.0)% for bladder, (99.6±0.7)% for femoral heads and (98.1±4.1)% for penile bulb. Conclusion: Compass is a powerful tool to perform a complete pre-treatment QA analysis, from 2D techniques to 3D DVH-based techniques with clinical relevance. All reported values for VMAT prostate plans are in good agreement with TPS values. This system permits us to ensure the accuracy in the delivery of VMAT treatments completing a full patient-specific QA program.« less

Development of Safety Analysis Code System of Beam Transport and Core for Accelerator Driven System

NASA Astrophysics Data System (ADS)

Aizawa, Naoto; Iwasaki, Tomohiko

2014-06-01

Safety analysis code system of beam transport and core for accelerator driven system (ADS) is developed for the analyses of beam transients such as the change of the shape and position of incident beam. The code system consists of the beam transport analysis part and the core analysis part. TRACE 3-D is employed in the beam transport analysis part, and the shape and incident position of beam at the target are calculated. In the core analysis part, the neutronics, thermo-hydraulics and cladding failure analyses are performed by the use of ADS dynamic calculation code ADSE on the basis of the external source database calculated by PHITS and the cross section database calculated by SRAC, and the programs of the cladding failure analysis for thermoelastic and creep. By the use of the code system, beam transient analyses are performed for the ADS proposed by Japan Atomic Energy Agency. As a result, the rapid increase of the cladding temperature happens and the plastic deformation is caused in several seconds. In addition, the cladding is evaluated to be failed by creep within a hundred seconds. These results have shown that the beam transients have caused a cladding failure.

Sample of CFD optimization of a centrifugal compressor stage

NASA Astrophysics Data System (ADS)

Galerkin, Y.; Drozdov, A.

2015-08-01

Industrial centrifugal compressor stage is a complicated object for gas dynamic design when the goal is to achieve maximum efficiency. The Authors analyzed results of CFD performance modeling (NUMECA Fine Turbo calculations). Performance prediction in a whole was modest or poor in all known cases. Maximum efficiency prediction was quite satisfactory to the contrary. Flow structure in stator elements was in a good agreement with known data. The intermediate type stage “3D impeller + vaneless diffuser+ return channel” was designed with principles well proven for stages with 2D impellers. CFD calculations of vaneless diffuser candidates demonstrated flow separation in VLD with constant width. The candidate with symmetrically tampered inlet part b3 / b2 = 0,73 appeared to be the best. Flow separation takes place in the crossover with standard configuration. The alternative variant was developed and numerically tested. The obtained experience was formulated as corrected design recommendations. Several candidates of the impeller were compared by maximum efficiency of the stage. The variant with gas dynamic standard principles of blade cascade design appeared to be the best. Quasi - 3D non-viscid calculations were applied to optimize blade velocity diagrams - non-incidence inlet, control of the diffusion factor and of average blade load. “Geometric” principle of blade formation with linear change of blade angles along its length appeared to be less effective. Candidates’ with different geometry parameters were designed by 6th math model version and compared. The candidate with optimal parameters - number of blades, inlet diameter and leading edge meridian position - is 1% more effective than the stage of the initial design.

Passing particle toroidal precession induced by electric field in a tokamak

DOE Office of Scientific and Technical Information (OSTI.GOV)

Andreev, V. V.; Ilgisonis, V. I.; Sorokina, E. A.

2013-12-15

Characteristics of a rotation of passing particles in a tokamak with radial electric field are calculated. The expression for time-averaged toroidal velocity of the passing particle induced by the electric field is derived. The electric-field-induced additive to the toroidal velocity of the passing particle appears to be much smaller than the velocity of the electric drift calculated for the poloidal magnetic field typical for the trapped particle. This quantity can even have the different sign depending on the azimuthal position of the particle starting point. The unified approach for the calculation of the bounce period and of the time-averaged toroidalmore » velocity of both trapped and passing particles in the whole volume of plasma column is presented. The results are obtained analytically and are confirmed by 3D numerical calculations of the trajectories of charged particles.« less

Combined registration of 3D tibia and femur implant models in 3D magnetic resonance images

NASA Astrophysics Data System (ADS)

Englmeier, Karl-Hans; Siebert, Markus; von Eisenhart-Rothe, Ruediger; Graichen, Heiko

2008-03-01

The most frequent reasons for revision of total knee arthroplasty are loosening and abnormal axial alignment leading to an unphysiological kinematic of the knee implant. To get an idea about the postoperative kinematic of the implant, it is essential to determine the position and orientation of the tibial and femoral prosthesis. Therefore we developed a registration method for fitting 3D CAD-models of knee joint prostheses into an 3D MR image. This rigid registration is the basis for a quantitative analysis of the kinematics of knee implants. Firstly the surface data of the prostheses models are converted into a voxel representation; a recursive algorithm determines all boundary voxels of the original triangular surface data. Secondly an initial preconfiguration of the implants by the user is still necessary for the following step: The user has to perform a rough preconfiguration of both remaining prostheses models, so that the fine matching process gets a reasonable starting point. After that an automated gradient-based fine matching process determines the best absolute position and orientation: This iterative process changes all 6 parameters (3 rotational- and 3 translational parameters) of a model by a minimal amount until a maximum value of the matching function is reached. To examine the spread of the final solutions of the registration, the interobserver variability was measured in a group of testers. This variability, calculated by the relative standard deviation, improved from about 50% (pure manual registration) to 0.5% (rough manual preconfiguration and subsequent fine registration with the automatic fine matching process).

Commissioning a CT-compatible LDR tandem and ovoid applicator using Monte Carlo calculation and 3D dosimetry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Adamson, Justus; Newton, Joseph; Yang Yun

2012-07-15

Purpose: To determine the geometric and dose attenuation characteristics of a new commercially available CT-compatible LDR tandem and ovoid (T and O) applicator using Monte Carlo calculation and 3D dosimetry. Methods: For geometric characterization, we quantified physical dimensions and investigated a systematic difference found to exist between nominal ovoid angle and the angle at which the afterloading buckets fall within the ovoid. For dosimetric characterization, we determined source attenuation through asymmetric gold shielding in the buckets using Monte Carlo simulations and 3D dosimetry. Monte Carlo code MCNP5 was used to simulate 1.5 Multiplication-Sign 10{sup 9} photon histories from a {supmore » 137}Cs source placed in the bucket to achieve statistical uncertainty of 1% at a 6 cm distance. For 3D dosimetry, the distribution about an unshielded source was first measured to evaluate the system for {sup 137}Cs, after which the distribution was measured about sources placed in each bucket. Cylindrical PRESAGE{sup Registered-Sign} dosimeters (9.5 cm diameter, 9.2 cm height) with a central channel bored for source placement were supplied by Heuris Inc. The dosimeters were scanned with the Duke Large field of view Optical CT-Scanner before and after delivering a nominal dose at 1 cm of 5-8 Gy. During irradiation the dosimeter was placed in a water phantom to provide backscatter. Optical CT scan time lasted 15 min during which 720 projections were acquired at 0.5 Degree-Sign increments, and a 3D distribution was reconstructed with a (0.05 cm){sup 3} isotropic voxel size. The distributions about the buckets were used to calculate a 3D distribution of transmission rate through the bucket, which was applied to a clinical CT-based T and O implant plan. Results: The systematic difference in bucket angle relative to the nominal ovoid angle (105 Degree-Sign ) was 3.1 Degree-Sign -4.7 Degree-Sign . A systematic difference in bucket angle of 1 Degree-Sign , 5 Degree-Sign , and 10 Degree-Sign caused a 1%{+-} 0.1%, 1.7%{+-} 0.4%, and 2.6%{+-} 0.7% increase in rectal dose, respectively, with smaller effect to dose to Point A, bladder, sigmoid, and bowel. For 3D dosimetry, 90.6% of voxels had a 3D {gamma}-index (criteria = 0.1 cm, 3% local signal) below 1.0 when comparing measured and expected dose about the unshielded source. Dose transmission through the gold shielding at a radial distance of 1 cm was 85.9%{+-} 0.2%, 83.4%{+-} 0.7%, and 82.5%{+-} 2.2% for Monte Carlo, and measurement for left and right buckets, respectively. Dose transmission was lowest at oblique angles from the bucket with a minimum of 56.7%{+-} 0.8%, 65.6%{+-} 1.7%, and 57.5%{+-} 1.6%, respectively. For a clinical T and O plan, attenuation from the buckets leads to a decrease in average Point A dose of {approx}3.2% and decrease in D{sub 2cc} to bladder, rectum, bowel, and sigmoid of 5%, 18%, 6%, and 12%, respectively. Conclusions: Differences between dummy and afterloading bucket position in the ovoids is minor compared to effects from asymmetric ovoid shielding, for which rectal dose is most affected. 3D dosimetry can fulfill a novel role in verifying Monte Carlo calculations of complex dose distributions as are common about brachytherapy sources and applicators.« less

Commissioning a CT-compatible LDR tandem and ovoid applicator using Monte Carlo calculation and 3D dosimetry.

PubMed

Adamson, Justus; Newton, Joseph; Yang, Yun; Steffey, Beverly; Cai, Jing; Adamovics, John; Oldham, Mark; Chino, Junzo; Craciunescu, Oana

2012-07-01

To determine the geometric and dose attenuation characteristics of a new commercially available CT-compatible LDR tandem and ovoid (T&O) applicator using Monte Carlo calculation and 3D dosimetry. For geometric characterization, we quantified physical dimensions and investigated a systematic difference found to exist between nominal ovoid angle and the angle at which the afterloading buckets fall within the ovoid. For dosimetric characterization, we determined source attenuation through asymmetric gold shielding in the buckets using Monte Carlo simulations and 3D dosimetry. Monte Carlo code MCNP5 was used to simulate 1.5 × 10(9) photon histories from a (137)Cs source placed in the bucket to achieve statistical uncertainty of 1% at a 6 cm distance. For 3D dosimetry, the distribution about an unshielded source was first measured to evaluate the system for (137)Cs, after which the distribution was measured about sources placed in each bucket. Cylindrical PRESAGE(®) dosimeters (9.5 cm diameter, 9.2 cm height) with a central channel bored for source placement were supplied by Heuris Inc. The dosimeters were scanned with the Duke Large field of view Optical CT-Scanner before and after delivering a nominal dose at 1 cm of 5-8 Gy. During irradiation the dosimeter was placed in a water phantom to provide backscatter. Optical CT scan time lasted 15 min during which 720 projections were acquired at 0.5° increments, and a 3D distribution was reconstructed with a (0.05 cm)(3) isotropic voxel size. The distributions about the buckets were used to calculate a 3D distribution of transmission rate through the bucket, which was applied to a clinical CT-based T&O implant plan. The systematic difference in bucket angle relative to the nominal ovoid angle (105°) was 3.1°-4.7°. A systematic difference in bucket angle of 1°, 5°, and 10° caused a 1% ± 0.1%, 1.7% ± 0.4%, and 2.6% ± 0.7% increase in rectal dose, respectively, with smaller effect to dose to Point A, bladder, sigmoid, and bowel. For 3D dosimetry, 90.6% of voxels had a 3D γ-index (criteria = 0.1 cm, 3% local signal) below 1.0 when comparing measured and expected dose about the unshielded source. Dose transmission through the gold shielding at a radial distance of 1 cm was 85.9% ± 0.2%, 83.4% ± 0.7%, and 82.5% ± 2.2% for Monte Carlo, and measurement for left and right buckets, respectively. Dose transmission was lowest at oblique angles from the bucket with a minimum of 56.7% ± 0.8%, 65.6% ± 1.7%, and 57.5% ± 1.6%, respectively. For a clinical T&O plan, attenuation from the buckets leads to a decrease in average Point A dose of ∼3.2% and decrease in D(2cc) to bladder, rectum, bowel, and sigmoid of 5%, 18%, 6%, and 12%, respectively. Differences between dummy and afterloading bucket position in the ovoids is minor compared to effects from asymmetric ovoid shielding, for which rectal dose is most affected. 3D dosimetry can fulfill a novel role in verifying Monte Carlo calculations of complex dose distributions as are common about brachytherapy sources and applicators.

Implementing a Low-Cost Long-Range Unmanned Underwater Vehicle: The SeaDiver Glider

DTIC Science & Technology

2007-01-09

25 2. Position estimation.............................................................................26 3. Angular ...calculation velocity..............................................................27 4. Angular calculation position...25 Figure 14. Angular Positions.............................................................................................27

Computed potential energy surfaces for chemical reactions

NASA Technical Reports Server (NTRS)

Walch, Stephen P.

1988-01-01

The minimum energy path for the addition of a hydrogen atom to N2 is characterized in CASSCF/CCI calculations using the (4s3p2d1f/3s2p1d) basis set, with additional single point calculations at the stationary points of the potential energy surface using the (5s4p3d2f/4s3p2d) basis set. These calculations represent the most extensive set of ab initio calculations completed to date, yielding a zero point corrected barrier for HN2 dissociation of approx. 8.5 kcal mol/1. The lifetime of the HN2 species is estimated from the calculated geometries and energetics using both conventional Transition State Theory and a method which utilizes an Eckart barrier to compute one dimensional quantum mechanical tunneling effects. It is concluded that the lifetime of the HN2 species is very short, greatly limiting its role in both termolecular recombination reactions and combustion processes.

Impact of heterogeneity-corrected dose calculation using a grid-based Boltzmann solver on breast and cervix cancer brachytherapy.

PubMed

Hofbauer, Julia; Kirisits, Christian; Resch, Alexandra; Xu, Yingjie; Sturdza, Alina; Pötter, Richard; Nesvacil, Nicole

2016-04-01

To analyze the impact of heterogeneity-corrected dose calculation on dosimetric quality parameters in gynecological and breast brachytherapy using Acuros, a grid-based Boltzmann equation solver (GBBS), and to evaluate the shielding effects of different cervix brachytherapy applicators. Calculations with TG-43 and Acuros were based on computed tomography (CT) retrospectively, for 10 cases of accelerated partial breast irradiation and 9 cervix cancer cases treated with tandem-ring applicators. Phantom CT-scans of different applicators (plastic and titanium) were acquired. For breast cases the V20Gyαβ3 to lung, the D0.1cm(3) , D1cm(3) , D2cm(3) to rib, the D0.1cm(3) , D1cm(3) , D10cm(3) to skin, and Dmax for all structures were reported. For cervix cases, the D0.1cm(3) , D2cm(3) to bladder, rectum and sigmoid, and the D50, D90, D98, V100 for the CTVHR were reported. For the phantom study, surrogates for target and organ at risk were created for a similar dose volume histogram (DVH) analysis. Absorbed dose and equivalent dose to 2 Gy fractionation (EQD2) were used for comparison. Calculations with TG-43 overestimated the dose for all dosimetric indices investigated. For breast, a decrease of ~8% was found for D10cm(3) to the skin and 5% for D2cm(3) to rib, resulting in a difference ~ -1.5 Gy EQD2 for overall treatment. Smaller effects were found for cervix cases with the plastic applicator, with up to -2% (-0.2 Gy EQD2) per fraction for organs at risk and -0.5% (-0.3 Gy EQD2) per fraction for CTVHR. The shielding effect of the titanium applicator resulted in a decrease of 2% for D2cm(3) to the organ at risk versus 0.7% for plastic. Lower doses were reported when calculating with Acuros compared to TG-43. Differences in dose parameters were larger in breast cases. A lower impact on clinical dose parameters was found for the cervix cases. Applicator material causes systematic shielding effects that can be taken into account.

Virtual 3D planning of tracheostomy placement and clinical applicability of 3D cannula design: a three-step study.

PubMed

de Kleijn, Bertram J; Kraeima, Joep; Wachters, Jasper E; van der Laan, Bernard F A M; Wedman, Jan; Witjes, M J H; Halmos, Gyorgy B

2018-02-01

We aimed to investigate the potential of 3D virtual planning of tracheostomy tube placement and 3D cannula design to prevent tracheostomy complications due to inadequate cannula position. 3D models of commercially available cannula were positioned in 3D models of the airway. In study (1), a cohort that underwent tracheostomy between 2013 and 2015 was selected (n = 26). The cannula was virtually placed in the airway in the pre-operative CT scan and its position was compared to the cannula position on post-operative CT scans. In study (2), a cohort with neuromuscular disease (n = 14) was analyzed. Virtual cannula placing was performed in CT scans and tested if problems could be anticipated. Finally (3), for a patient with Duchenne muscular dystrophy and complications of conventional tracheostomy cannula, a patient-specific cannula was 3D designed, fabricated, and placed. (1) The 3D planned and post-operative tracheostomy position differed significantly. (2) Three groups of patients were identified: (A) normal anatomy; (B) abnormal anatomy, commercially available cannula fits; and (C) abnormal anatomy, custom-made cannula, may be necessary. (3) The position of the custom-designed cannula was optimal and the trachea healed. Virtual planning of the tracheostomy did not correlate with actual cannula position. Identifying patients with abnormal airway anatomy in whom commercially available cannula cannot be optimally positioned is advantageous. Patient-specific cannula design based on 3D virtualization of the airway was beneficial in a patient with abnormal airway anatomy.

Reconstructing liver shape and position from MR image slices using an active shape model

NASA Astrophysics Data System (ADS)

Fenchel, Matthias; Thesen, Stefan; Schilling, Andreas

2008-03-01

We present an algorithm for fully automatic reconstruction of 3D position, orientation and shape of the human liver from a sparsely covering set of n 2D MR slice images. Reconstructing the shape of an organ from slice images can be used for scan planning, for surgical planning or other purposes where 3D anatomical knowledge has to be inferred from sparse slices. The algorithm is based on adapting an active shape model of the liver surface to a given set of slice images. The active shape model is created from a training set of liver segmentations from a group of volunteers. The training set is set up with semi-manual segmentations of T1-weighted volumetric MR images. Searching for the optimal shape model that best fits to the image data is done by maximizing a similarity measure based on local appearance at the surface. Two different algorithms for the active shape model search are proposed and compared: both algorithms seek to maximize the a-posteriori probability of the grey level appearance around the surface while constraining the surface to the space of valid shapes. The first algorithm works by using grey value profile statistics in normal direction. The second algorithm uses average and variance images to calculate the local surface appearance on the fly. Both algorithms are validated by fitting the active shape model to abdominal 2D slice images and comparing the shapes, which have been reconstructed, to the manual segmentations and to the results of active shape model searches from 3D image data. The results turn out to be promising and competitive to active shape model segmentations from 3D data.

Automated Liver Elasticity Calculation for 3D MRE

PubMed Central

Dzyubak, Bogdan; Glaser, Kevin J.; Manduca, Armando; Ehman, Richard L.

2017-01-01

Magnetic Resonance Elastography (MRE) is a phase-contrast MRI technique which calculates quantitative stiffness images, called elastograms, by imaging the propagation of acoustic waves in tissues. It is used clinically to diagnose liver fibrosis. Automated analysis of MRE is difficult as the corresponding MRI magnitude images (which contain anatomical information) are affected by intensity inhomogeneity, motion artifact, and poor tissue- and edge-contrast. Additionally, areas with low wave amplitude must be excluded. An automated algorithm has already been successfully developed and validated for clinical 2D MRE. 3D MRE acquires substantially more data and, due to accelerated acquisition, has exacerbated image artifacts. Also, the current 3D MRE processing does not yield a confidence map to indicate MRE wave quality and guide ROI selection, as is the case in 2D. In this study, extension of the 2D automated method, with a simple wave-amplitude metric, was developed and validated against an expert reader in a set of 57 patient exams with both 2D and 3D MRE. The stiffness discrepancy with the expert for 3D MRE was −0.8% ± 9.45% and was better than discrepancy with the same reader for 2D MRE (−3.2% ± 10.43%), and better than the inter-reader discrepancy observed in previous studies. There were no automated processing failures in this dataset. Thus, the automated liver elasticity calculation (ALEC) algorithm is able to calculate stiffness from 3D MRE data with minimal bias and good precision, while enabling stiffness measurements to be fully reproducible and to be easily performed on the large 3D MRE datasets. PMID:29033488

SU-F-BRE-04: Construction of 3D Printed Patient Specific Phantoms for Dosimetric Verification Measurements

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ehler, E; Higgins, P; Dusenbery, K

2014-06-15

Purpose: To validate a method to create per patient phantoms for dosimetric verification measurements. Methods: Using a RANDO phantom as a substitute for an actual patient, a model of the external features of the head and neck region of the phantom was created. A phantom was used instead of a human for two reasons: to allow for dosimetric measurements that would not be possible in-vivo and to avoid patient privacy issues. Using acrylonitrile butadiene styrene thermoplastic as the building material, a hollow replica was created using the 3D printer filled with a custom tissue equivalent mixture of paraffin wax, magnesiummore » oxide, and calcium carbonate. A traditional parallel-opposed head and neck plan was constructed. Measurements were performed with thermoluminescent dosimeters in both the RANDO phantom and in the 3D printed phantom. Calculated and measured dose was compared at 17 points phantoms including regions in high and low dose regions and at the field edges. On-board cone beam CT was used to localize both phantoms within 1mm and 1° prior to radiation. Results: The maximum difference in calculated dose between phantoms was 1.8% of the planned dose (180 cGy). The mean difference between calculated and measured dose in the anthropomorphic phantom and the 3D printed phantom was 1.9% ± 2.8% and −0.1% ± 4.9%, respectively. The difference between measured and calculated dose was determined in the RANDO and 3D printed phantoms. The differences between measured and calculated dose in each respective phantom was within 2% for 12 of 17 points. The overlap of the RANDO and 3D printed phantom was 0.956 (Jaccard Index). Conclusion: A custom phantom was created using a 3D printer. Dosimetric calculations and measurements showed good agreement between the dose in the RANDO phantom (patient substitute) and the 3D printed phantom.« less

Quantifying the impact of respiratory-gated 4D CT acquisition on thoracic image quality: A digital phantom study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bernatowicz, K., E-mail: kingab@student.ethz.ch; Knopf, A.; Lomax, A.

Purpose: Prospective respiratory-gated 4D CT has been shown to reduce tumor image artifacts by up to 50% compared to conventional 4D CT. However, to date no studies have quantified the impact of gated 4D CT on normal lung tissue imaging, which is important in performing dose calculations based on accurate estimates of lung volume and structure. To determine the impact of gated 4D CT on thoracic image quality, the authors developed a novel simulation framework incorporating a realistic deformable digital phantom driven by patient tumor motion patterns. Based on this framework, the authors test the hypothesis that respiratory-gated 4D CTmore » can significantly reduce lung imaging artifacts. Methods: Our simulation framework synchronizes the 4D extended cardiac torso (XCAT) phantom with tumor motion data in a quasi real-time fashion, allowing simulation of three 4D CT acquisition modes featuring different levels of respiratory feedback: (i) “conventional” 4D CT that uses a constant imaging and couch-shift frequency, (ii) “beam paused” 4D CT that interrupts imaging to avoid oversampling at a given couch position and respiratory phase, and (iii) “respiratory-gated” 4D CT that triggers acquisition only when the respiratory motion fulfills phase-specific displacement gating windows based on prescan breathing data. Our framework generates a set of ground truth comparators, representing the average XCAT anatomy during beam-on for each of ten respiratory phase bins. Based on this framework, the authors simulated conventional, beam-paused, and respiratory-gated 4D CT images using tumor motion patterns from seven lung cancer patients across 13 treatment fractions, with a simulated 5.5 cm{sup 3} spherical lesion. Normal lung tissue image quality was quantified by comparing simulated and ground truth images in terms of overall mean square error (MSE) intensity difference, threshold-based lung volume error, and fractional false positive/false negative rates. Results: Averaged across all simulations and phase bins, respiratory-gating reduced overall thoracic MSE by 46% compared to conventional 4D CT (p ∼ 10{sup −19}). Gating leads to small but significant (p < 0.02) reductions in lung volume errors (1.8%–1.4%), false positives (4.0%–2.6%), and false negatives (2.7%–1.3%). These percentage reductions correspond to gating reducing image artifacts by 24–90 cm{sup 3} of lung tissue. Similar to earlier studies, gating reduced patient image dose by up to 22%, but with scan time increased by up to 135%. Beam paused 4D CT did not significantly impact normal lung tissue image quality, but did yield similar dose reductions as for respiratory-gating, without the added cost in scanning time. Conclusions: For a typical 6 L lung, respiratory-gated 4D CT can reduce image artifacts affecting up to 90 cm{sup 3} of normal lung tissue compared to conventional acquisition. This image improvement could have important implications for dose calculations based on 4D CT. Where image quality is less critical, beam paused 4D CT is a simple strategy to reduce imaging dose without sacrificing acquisition time.« less

Constituent quarks and systematic errors in mid-rapidity charged multiplicity (dNch / dη distributions

NASA Astrophysics Data System (ADS)

Tannenbaum, Michael

2017-01-01

Although it was demonstrated more than 13 years ago that the increase in midrapidity dNch / dη with increasing centrality of Au+Au collisions at RHIC was linearly proportional to the number of constituent quark participants (or ``wounded quarks'', QW) in the collision, it was only in the last few years that generating the spatial positions of the three quarks in a nucleon according to the Fourier transform of the measured electric charge form factor of the proton could be used to connect dNch / dη /QW as a function of centrality in p(d) +A and A +A collisions with the same value of dNch / dη /QW determined in p +p collisions. One calculation, which only compared its calculated dNch / dη /QW in p +p at √{sNN} = 200 GeV to the least central of 12 centrality bin measurements in Au +Au by PHENIX, claimed that the p +p value was higher by ``about 30%'' from the band of measurements vs. centrality. However the clearly quoted systematic errors were ignored for which a 1 standard deviation systematic shift would move all the 12 Au +Au data points to within 1.3 standard deviations of the p +p value, or if the statistical and systematic errors are added in quadrature a difference of 35 +/- 21%. Rearch supported by U.S. Department of Energy, Contract No. DE-SC0012704.

Einstein A coefficients for rovibronic lines of the A2Π → X2Σ+ and B2Σ+ → X2Σ+ transitions of CaH and CaD

NASA Astrophysics Data System (ADS)

Alavi, S. Fatemeh; Shayesteh, Alireza

2018-02-01

Calcium monohydride is an important diatomic molecule appearing in the spectra of sunspots and M dwarfs. We report complete line lists with Einstein A coefficients for the A2Π-X2Σ+ and B2Σ+-X2Σ+ electronic transitions of CaH and CaD radicals. The most recent ab initio transition dipole moments and potential energy curves were used for the calculation of vibronic band intensities, taking the Herman-Wallis effect into account, and the rotational line strengths were calculated using the PGOPHER program of Western. For the A2Π and B2Σ+ excited states of CaH and CaD, new off-diagonal electronic matrix elements were included in the Hamiltonian matrix, and new sets of spectroscopic constants were determined in order to accurately reproduce the line positions and relative intensities of the observed branches in laboratory spectra. For both CaH and CaD isotopologues, Einstein A coefficients were calculated for all possible rovibronic transitions from the v΄ = 0-3 vibrational levels of the A2Π state and the v΄ = 0-2 vibrational levels of the B2Σ+ state to the v″ = 0-4 vibrational levels of the X2Σ+ ground state. The line lists and intensities reported here can be used to accurately determine the amounts of CaH and CaD in stellar environments.

3D fluid-attenuated inversion recovery imaging: reduced CSF artifacts and enhanced sensitivity and specificity for subarachnoid hemorrhage.

PubMed

Lummel, N; Schoepf, V; Burke, M; Brueckmann, H; Linn, J

2011-12-01

FLAIR images are highly sensitive for SAH. However, CSF flow artifacts caused by conventional FLAIR can produce false-positive results. Here, we compare 3D and 3D FLAIR sequences, focusing on their potential for containing these artifacts and their sensitivity and specificity for detection of SAHs. We evaluated the following 4 FLAIR sequences: 1) 2D FLAIR at 1.5T, 2) 2D FLAIR, 3) 2D PROPELLER-FLAIR, and 4) 3D Cube-FLAIR at 3T. All sequences were performed in 5 healthy volunteers; sequences 2 and 4 were also performed under routine conditions in 10 patients with focal epilepsy and in 10 patients with SAH. Two neuroradiologists independently conducted the analysis. The presence of flow artifacts in the ventricles and cisterns of healthy volunteers and patients with epilepsy was evaluated and scored on a 4-point scale. Mean values were calculated and compared by using paired t tests. Sensitivity and specificity for SAH detection in sequences 2 and 4 were determined. Cube-FLAIR showed almost no CSF artifacts in the volunteers and the patients with epilepsy; therefore, it was superior to any other FLAIR (P < .001). Sensitivity and specificity of SAH detection by 3T FLAIR were 58.3% and 89.4%, respectively, whereas Cube-FLAIR had a sensitivity of 95% and a specificity of 100%. Cube-FLAIR allows FLAIR imaging with almost no CSF artifacts and is, thus, particularly useful for SAH detection.

Stabilization of the vertical instability by non-axisymmetric coils

DOE PAGES

Turnbull, A. D.; Reiman, A. H.; Lao, L. L.; ...

2016-07-05

In a published Physical Review Letter [A. Reiman, Physical Review Letters, 99, 135007 (2007)], it was shown that axisymmetric (or vertical) stability can be improved by placing a set of parallelogram coils above and below the plasma oriented at an angle to the constant toroidal planes. The physics of this stabilization can be understood as providing an effective additional positive stability index. The original work was based on a simplified model of a straight tokamak and is not straightforwardly applicable to a finite aspect ratio, strongly shaped plasma such as in DIII-D. Numerical calculations were performed to provide a proofmore » of principal that 3-D fields can, in fact raise the elongation limits as predicted, in a real DIII-D-like configuration. A four field period trapezoid-shaped coil set was developed in toroidal geometry and 3-D equilibria were computed using trapezium coil currents of ,10kA, 100kA, and 500kA. The ideal magnetohydrodynamics growth rates were computed as a function of the conformal wall position for the n=0 symmetry-preserving family. The results show an insignificant relative improvement in the stabilizing wall location for the two lower coil current cases, of the order of 10 -3 and less. In contrast, the marginal wall position is increased by 7% as the coil current is increased to 500kA, confirming the main prediction from the original study in a real geometry case. In DIII-D the shift in marginal wall position of 7% would correspond to being able to move the existing wall outward by 5 to 10 cm. While the predicted effect on the axisymmetric stability is real, it appears to require higher coil currents than could be provided in an upgrade to existing facilities. Lastly, additional optimization over the pitch of the coils, the number of field periods and the coil positions, as well as plasma parameters, such as the internal inductivity l iβ, and q 95 would mitigate this but seem unlikely to change the conclusion.« less

Stabilization of the vertical instability by non-axisymmetric coils

DOE Office of Scientific and Technical Information (OSTI.GOV)

Turnbull, A. D.; Reiman, A. H.; Lao, L. L.

In a published Physical Review Letter [A. Reiman, Physical Review Letters, 99, 135007 (2007)], it was shown that axisymmetric (or vertical) stability can be improved by placing a set of parallelogram coils above and below the plasma oriented at an angle to the constant toroidal planes. The physics of this stabilization can be understood as providing an effective additional positive stability index. The original work was based on a simplified model of a straight tokamak and is not straightforwardly applicable to a finite aspect ratio, strongly shaped plasma such as in DIII-D. Numerical calculations were performed to provide a proofmore » of principal that 3-D fields can, in fact raise the elongation limits as predicted, in a real DIII-D-like configuration. A four field period trapezoid-shaped coil set was developed in toroidal geometry and 3-D equilibria were computed using trapezium coil currents of ,10kA, 100kA, and 500kA. The ideal magnetohydrodynamics growth rates were computed as a function of the conformal wall position for the n=0 symmetry-preserving family. The results show an insignificant relative improvement in the stabilizing wall location for the two lower coil current cases, of the order of 10 -3 and less. In contrast, the marginal wall position is increased by 7% as the coil current is increased to 500kA, confirming the main prediction from the original study in a real geometry case. In DIII-D the shift in marginal wall position of 7% would correspond to being able to move the existing wall outward by 5 to 10 cm. While the predicted effect on the axisymmetric stability is real, it appears to require higher coil currents than could be provided in an upgrade to existing facilities. Lastly, additional optimization over the pitch of the coils, the number of field periods and the coil positions, as well as plasma parameters, such as the internal inductivity l iβ, and q 95 would mitigate this but seem unlikely to change the conclusion.« less

Stabilization of the vertical instability by non-axisymmetric coils

NASA Astrophysics Data System (ADS)

Turnbull, A. D.; Reiman, A. H.; Lao, L. L.; Cooper, W. A.; Ferraro, N. M.; Buttery, R. J.

2016-08-01

In a published Physical Review Letter (Reiman 2007 Phys. Rev. Lett. 99 135007), it was shown that axisymmetric (or vertical) stability can be improved by placing a set of parallelogram coils above and below the plasma oriented at an angle to the constant toroidal planes. The physics of this stabilization can be understood as providing an effective additional positive stability index. The original work was based on a simplified model of a straight tokamak and is not straightforwardly applicable to a finite aspect ratio, strongly shaped plasma such as in DIII-D. Numerical calculations were performed in a real DIII-D -like configuration to provide a proof of principal that 3-D fields can, in fact raise the elongation limits as predicted. A four field period trapezioid-shaped coil set was developed in toroidal geometry and 3D equilibria were computed using trapezium coil currents of 10 kA , 100 kA , and 500 kA . The ideal magnetohydrodynamics growth rates were computed as a function of the conformal wall position for the n = 0 symmetry-preserving family. The results show an insignificant relative improvement in the stabilizing wall location for the two lower coil current cases, of the order of 10-3 and less. In contrast, the marginal wall position is increased by 7% as the coil current is increased to 500 kA , confirming the main prediction from the original study in a real geometry case. In DIII-D the shift in marginal wall position of 7% would correspond to being able to move the existing wall outward by 5 to 10 cm. While the predicted effect on the axisymmetric stability is real, it appears to require higher coil currents than could be provided in an upgrade to existing facilities. Additional optimization over the pitch of the coils, the number of field periods and the coil positions, as well as plasma parameters, such as the internal inductivity {{\\ell}\\text{i}} , β , and {{q}95} would mitigate this but seem unlikely to change the conclusion.

Circulating 25-hydroxyvitamin D3 in pregnancy and infant neuropsychological development.

PubMed

Morales, Eva; Guxens, Mònica; Llop, Sabrina; Rodríguez-Bernal, Clara L; Tardón, Adonina; Riaño, Isolina; Ibarluzea, Jesús; Lertxundi, Nerea; Espada, Mercedes; Rodriguez, Agueda; Sunyer, Jordi

2012-10-01

To investigate whether circulating 25-hydroxyvitamin D(3) [25(OH)D(3)] concentration in pregnancy is associated with neuropsychological development in infants. The Spanish population-based cohort study INfancia y Medio Ambiente Project recruited pregnant women during the first trimester of pregnancy between November 2003 and February 2008. Completed data on 1820 mother-infant pairs were used. Maternal plasma 25(OH)D(3) concentration was measured by high-performance liquid chromatography in pregnancy (mean 13.5 ± 2.1 weeks of gestation). Offspring mental and psychomotor scores were assessed by trained psychologists at age 14 months (range, 11-23) by using the Bayley Scales of Infant Development. β-Coefficients with 95% confidence intervals (CIs) of mental and psychomotor scores associated with continuous or categorical concentrations of maternal plasma 25(OH)D(3) were calculated by using linear regression analysis. The median plasma value of 25(OH)D(3) in pregnancy was 29.6 ng/mL (interquartile range, 21.8-37.3). A positive linear relationship was found between circulating concentrations of maternal 25(OH)D(3) concentrations in pregnancy and mental and psychomotor scores in the offspring. After adjustment for potential confounders, infants of mothers with 25(OH)D(3) concentrations in pregnancy >30 ng/mL showed higher mental score (β = 2.60; 95% CI 0.63-4.56) and higher psychomotor score (β = 2.32; 95% CI 0.36-4.28) in comparison with those of mothers with 25(OH)D(3) concentrations <20 ng/mL. Higher circulating concentration of maternal 25(OH)D(3) in pregnancy was associated with improved mental and psychomotor development in infants.

Intra-retinal layer segmentation of 3D optical coherence tomography using coarse grained diffusion map

PubMed Central

Kafieh, Raheleh; Rabbani, Hossein; Abramoff, Michael D.; Sonka, Milan

2013-01-01

Optical coherence tomography (OCT) is a powerful and noninvasive method for retinal imaging. In this paper, we introduce a fast segmentation method based on a new variant of spectral graph theory named diffusion maps. The research is performed on spectral domain (SD) OCT images depicting macular and optic nerve head appearance. The presented approach does not require edge-based image information in localizing most of boundaries and relies on regional image texture. Consequently, the proposed method demonstrates robustness in situations of low image contrast or poor layer-to-layer image gradients. Diffusion mapping applied to 2D and 3D OCT datasets is composed of two steps, one for partitioning the data into important and less important sections, and another one for localization of internal layers. In the first step, the pixels/voxels are grouped in rectangular/cubic sets to form a graph node. The weights of the graph are calculated based on geometric distances between pixels/voxels and differences of their mean intensity. The first diffusion map clusters the data into three parts, the second of which is the area of interest. The other two sections are eliminated from the remaining calculations. In the second step, the remaining area is subjected to another diffusion map assessment and the internal layers are localized based on their textural similarities. The proposed method was tested on 23 datasets from two patient groups (glaucoma and normals). The mean unsigned border positioning errors (mean ± SD) was 8.52 ± 3.13 and 7.56 ± 2.95 μm for the 2D and 3D methods, respectively. PMID:23837966

Synthesis, spectroscopic characterization, DFT calculations and biological evaluation of benzothiazole derivative bearing Mn(II) and Ni(II) metal ions

NASA Astrophysics Data System (ADS)

El-Gamel, Nadia E. A.; Ali, Korany A.

2017-11-01

N-(benzo[d]thiazol-2-yl)-3-oxo-3-phenylpropanamide ligand and its Nickel and Manganese complexes have been synthesized and characterized by elemental and thermal analyses, IR, diffuse reflectance, mass and UV-Vis spectra, molar conductance and magnetic moment measurements. The decomposition mechanism and thermal stability of the investigated complexes are interpreted in terms of their structures. The thermal behaviour of the complexes has been studied and different thermodynamic parameters are calculated using Coats-Redfern method. N-(benzo[d]thiazol-2-yl)-3-oxo-3-phenylpropanamide is a neutral bidentate ligand coordinating metal ions via thiazole ring nitrogen and amide carbonyl O forming high spin octahedral complexes with Mn(II) (2) and distorted square planar in case of Ni(II) (1). Natural bond orbital analysis and geometry optimization were carried out at DFT/B3LYP/6-31G(d) level of theory for the ligand and the mentioned complexes. Ab inito computations at the HF/6-31G(d) level of the theory is conducted in order to detect any probability of a hydrogen bond formation in the ligand. The dipole moment of the Ni(II) and Mn(II) complexes is recorded to be 9.69 and 7.39 Debye, respectively, indicating that the complexes are more polarized than the ligand 2.39 Debye. The in vitro biological activity of the metal chelates is screened against the Gram-positive bacteria (Staphylococcus aureus) and Gram-negative bacteria (Escherichia coli), fungus (Aspergillus flavus, Candida albicans). Ni(II) complexes displayed the highest activity against Candida albicans and Staphylococcus aureus with MIC values of 13, 30 μg/cm3, respectively.

The association between skeletal maturation and adrenal androgen levels in obese children and adolescents.

PubMed

Kim, Sung Eun; Jang, Joon Weon; Ahn, Moon Bae; Kim, Shin-Hee; Cho, Won Kyoung; Cho, Kyoung Soon; Park, So Hyun; Jung, Min Ho; Suh, Byoung Kyu

2017-06-01

This study aimed to investigate the association between skeletal maturation and adrenal androgen levels in obese children and adolescents. Fifty-three children and adolescents (aged 7-15 years) diagnosed as obese or overweight were investigated. Anthropometric measurements, bone age (BA) determination, serum biochemical analyses, and hormonal measurements were performed. The difference between BA and chronological age (BA-CA, dBACA) was calculated and used to represent the degree of advanced skeletal maturation. Thirty-one subjects were classified into the obese group and 22 subjects into the overweight group. Insulin resistance as calculated by the homeostasis model assessment of insulin resistance (HOMA-IR) was significantly higher in the obese group than in the overweight group (4.03±2.20 vs. 2.86±1.11, P =0.026). The skeletal maturation of the obese group was advanced, but the dBACA did not differ between the obese and overweight groups statistically (1.43±1.35 vs. 0.91±1.15, P =0.141). Serum dehydroepiandrosterone sulfate (DHEA-S) levels were significantly higher in subjects with dBACA>1 compared to those with dBACA≤1 (104.3±62.2 vs. 59.6±61.0, P =0.014). Correlation analyses demonstrated that dBACA was positively correlated with body mass index standard deviation scores ( r =0.35, P =0.010), fasting insulin ( r =0.36, P =0.009), HOMA-IR ( r =0.30, P =0.031), and insulin-like growth factor-binding protein-3 ( r =0.331, P =0.028). In multivariate linear regression analysis, HOMA-IR ( P =0.026) and serum DHEA-S ( P =0.032) were positively correlated with the degree of advanced skeletal maturation. Advanced skeletal maturation is associated with increased insulin resistance and elevated DHEA-S levels in obese children and adolescents.

The association between skeletal maturation and adrenal androgen levels in obese children and adolescents

PubMed Central

Kim, Sung Eun; Jang, Joon Weon; Ahn, Moon Bae; Kim, Shin-Hee; Cho, Won Kyoung; Cho, Kyoung Soon; Park, So Hyun; Suh, Byoung Kyu

2017-01-01

Purpose This study aimed to investigate the association between skeletal maturation and adrenal androgen levels in obese children and adolescents. Methods Fifty-three children and adolescents (aged 7–15 years) diagnosed as obese or overweight were investigated. Anthropometric measurements, bone age (BA) determination, serum biochemical analyses, and hormonal measurements were performed. The difference between BA and chronological age (BA–CA, dBACA) was calculated and used to represent the degree of advanced skeletal maturation. Results Thirty-one subjects were classified into the obese group and 22 subjects into the overweight group. Insulin resistance as calculated by the homeostasis model assessment of insulin resistance (HOMA-IR) was significantly higher in the obese group than in the overweight group (4.03±2.20 vs. 2.86±1.11, P=0.026). The skeletal maturation of the obese group was advanced, but the dBACA did not differ between the obese and overweight groups statistically (1.43±1.35 vs. 0.91±1.15, P=0.141). Serum dehydroepiandrosterone sulfate (DHEA-S) levels were significantly higher in subjects with dBACA>1 compared to those with dBACA≤1 (104.3±62.2 vs. 59.6±61.0, P=0.014). Correlation analyses demonstrated that dBACA was positively correlated with body mass index standard deviation scores (r=0.35, P=0.010), fasting insulin (r=0.36, P=0.009), HOMA-IR (r=0.30, P=0.031), and insulin-like growth factor-binding protein-3 (r=0.331, P=0.028). In multivariate linear regression analysis, HOMA-IR (P=0.026) and serum DHEA-S (P=0.032) were positively correlated with the degree of advanced skeletal maturation. Conclusion Advanced skeletal maturation is associated with increased insulin resistance and elevated DHEA-S levels in obese children and adolescents. PMID:28690989

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Zhao; Chen-Wiegart, Yu-chen K.; Wang, Jun

Three-phase three-dimensional (3D) microstructural reconstructions of lithium-ion battery electrodes are critical input for 3D simulations of electrode lithiation/delithiation, which provide a detailed understanding of battery operation. In this report, 3D images of a LiCoO 2electrode are achieved using focused ion beam-scanning electron microscopy (FIB-SEM), with clear contrast among the three phases: LiCoO 2particles, carbonaceous phases (carbon and binder) and the electrolyte space. The good contrast was achieved by utilizing an improved FIB-SEM sample preparation method that combined infiltration of the electrolyte space with a low-viscosity silicone resin and triple ion-beam polishing. Morphological parameters quantified include phase volume fraction, surface area,more » feature size distribution, connectivity, and tortuosity. Electrolyte tortuosity was determined using two different geometric calculations that were in good agreement. In conclusion, the electrolyte tortuosity distribution versus position within the electrode was found to be highly inhomogeneous; this will lead to inhomogeneous electrode lithiation/delithiation at high C-rates that could potentially cause battery degradation.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Zhao; Chen-Wiegart, Yu-chen K.; Wang, Jun

Abstract Three-phase three-dimensional (3D) microstructural reconstructions of lithium-ion battery electrodes are critical input for 3D simulations of electrode lithiation/delithiation, which provide a detailed understanding of battery operation. In this report, 3D images of a LiCoO 2electrode are achieved using focused ion beam-scanning electron microscopy (FIB-SEM), with clear contrast among the three phases: LiCoO 2particles, carbonaceous phases (carbon and binder) and the electrolyte space. The good contrast was achieved by utilizing an improved FIB-SEM sample preparation method that combined infiltration of the electrolyte space with a low-viscosity silicone resin and triple ion-beam polishing. Morphological parameters quantified include phase volume fraction, surfacemore » area, feature size distribution, connectivity, and tortuosity. Electrolyte tortuosity was determined using two different geometric calculations that were in good agreement. The electrolyte tortuosity distribution versus position within the electrode was found to be highly inhomogeneous; this will lead to inhomogeneous electrode lithiation/delithiation at high C-rates that could potentially cause battery degradation.« less

Resolving power of diffraction imaging with an objective: a numerical study.

PubMed

Wang, Wenjin; Liu, Jing; Lu, Jun Qing; Ding, Junhua; Hu, Xin-Hua

2017-05-01

Diffraction imaging in the far-field can detect 3D morphological features of an object for its coherent nature. We describe methods for accurate calculation and analysis of diffraction images of scatterers of single and double spheres by an imaging unit based on microscope objective at non-conjugate positions. A quantitative study of the calculated diffraction imaging in spectral domain has been performed to assess the resolving power of diffraction imaging. It has been shown numerically that with coherent illumination of 532 nm in wavelength the imaging unit can resolve single spheres of 2 μm or larger in diameters and double spheres separated by less than 300 nm between their centers.

User's manual for three dimensional boundary layer (BL3-D) code

NASA Technical Reports Server (NTRS)

Anderson, O. L.; Caplin, B.

1985-01-01

An assessment has been made of the applicability of a 3-D boundary layer analysis to the calculation of heat transfer, total pressure losses, and streamline flow patterns on the surface of both stationary and rotating turbine passages. In support of this effort, an analysis has been developed to calculate a general nonorthogonal surface coordinate system for arbitrary 3-D surfaces and also to calculate the boundary layer edge conditions for compressible flow using the surface Euler equations and experimental data to calibrate the method, calculations are presented for the pressure endwall, and suction surfaces of a stationary cascade and for the pressure surface of a rotating turbine blade. The results strongly indicate that the 3-D boundary layer analysis can give good predictions of the flow field, loss, and heat transfer on the pressure, suction, and endwall surface of a gas turbine passage.

A new Morse-oscillator based Hamiltonian for H 3+: Calculation of line strengths

NASA Astrophysics Data System (ADS)

Jensen, Per; Špirko, V.

1986-07-01

In two recent publications [V. Špirko, P. Jensen, P. R. Bunker, and A. Čejchan, J. Mol. Spectrosc.112, 183-202 (1985); P. Jensen, V. Špirko, and P. R. Bunker, J. Mol. Spectrosc.115, 269-293 (1986)], we have described the development of Morse oscillator adapted rotation-vibration Hamiltonians for equilateral triangular X3 and Y2X molecules, and we have used these Hamiltonians to calculate the rotation-vibration energies for H 3+ and its X3+ and Y2X+ isotopes from ab initio potential energy functions. The present paper presents a method for calculating rotation-vibration line strengths of H 3+ and its isotopes using an ab initio dipole moment function [G. D. Carney and R. N. Porter, J. Chem. Phys.60, 4251-4264 (1974)] together with the energies and wave-functions obtained by diagonalization of the Morse oscillator adapted Hamiltonians. We use this method for calculating the vibrational transition moments involving the lowest vibrational states of H 3+, D 3+, H 2D +, and D 2H +. Further, we calculate the line strengths of the low- J transitions in the rotational spectra of H 3+ in the vibrational ground state and in the ν1 and ν2 states. We hope that the calculations presented will facilitate the search for further rotation-vibration transitions of H 3+ and its isotopes.

a Uav Based 3-D Positioning Framework for Detecting Locations of Buried Persons in Collapsed Disaster Area

NASA Astrophysics Data System (ADS)

Moon, H.; Kim, C.; Lee, W.

2016-06-01

Regarding spatial location positioning, indoor location positioning theories based on wireless communication techniques such as Wi-Fi, beacon, UWB and Bluetooth has widely been developing across the world. These techniques are mainly focusing on spatial location detection of customers using fixed wireless APs and unique Tags in the indoor environment. Besides, since existing detection equipment and techniques using ultrasound or sound etc. to detect buried persons and identify survival status for them cause 2nd damages on the collapsed debris for rescuers. In addition, it might take time to check the buried persons. However, the collapsed disaster sites should consider both outdoor and indoor environments because empty spaces under collapsed debris exists. In order to detect buried persons from the empty spaces, we should collect wireless signals with Wi-Fi from their mobile phone. Basically, the Wi-Fi signal measure 2-D location. However, since the buried persons have Z value with burial depth, we also should collect barometer sensor data from their mobile phones in order to measure Z values according to weather conditions. Specially, for quick accessibility to the disaster area, a drone (UAV; Unmanned Arial Vehicle) system, which is equipped with a wireless detection module, was introduced. Using these framework, this study aims to provide the rescuers with effective rescue information by calculating 3-D location for buried persons based on the wireless and barometer sensor fusion.

CARA Status and Upcoming Enhancements

NASA Technical Reports Server (NTRS)

Johnson, Megan

2017-01-01

CAS 8.4.3 was deployed to operations on 13 June 2017. Discrepancies Between 3D Pc Estimates and advanced Monte Carlo Equinoctial-Sampling Pc Estimates discovered and discussed at 23 May 2017 Useras (Registered Trademark) Forum. The patch created the Reporting Pc, which is the greater value between the calculated 2D and 3D Pc values This changed the Pc reported in the CDMs to the Reporting Pc This changed the Pc reported on the Summary Report to the Reporting Pc This changed the Pc reported on Maneuver Screening Analysis (MSA) Report to the Reporting Pc. Both the 2D and 3D Pc added to the Summary Report details section The patch also updated the 3D Pc algorithm to eliminate velocity covariance from the Pc calculation This will bring 2D and 3D Pc into close alignment for vast majority of events, particularly for the events in which the 2D/3D discrepancy was found.

[Range of Hip Joint Motion and Weight of Lower Limb Function under 3D Dynamic Marker].

PubMed

Xia, Q; Zhang, M; Gao, D; Xia, W T

2017-12-01

To explore the range of reasonable weight coefficient of hip joint in lower limb function. When the hip joints of healthy volunteers under normal conditions or fixed at three different positions including functional, flexed and extension positions, the movements of lower limbs were recorded by LUKOtronic motion capture and analysis system. The degree of lower limb function loss was calculated using Fugl-Meyer lower limb function assessment form when the hip joints were fixed at the aforementioned positions. One-way analysis of variance and Tamhane's T2 method were used to proceed statistics analysis and calculate the range of reasonable weight coefficient of hip joint. There were significant differences between the degree of lower limb function loss when the hip joints fixed at flexed and extension positions and at functional position. While the differences between the degree of lower limb function loss when the hip joints fixed at flexed position and extension position had no statistical significance. In 95% confidence interval, the reasonable weight coefficient of hip joint in lower limb function was between 61.05% and 73.34%. Expect confirming the reasonable weight coefficient, the effects of functional and non-functional positions on the degree of lower limb function loss should also be considered for the assessment of hip joint function loss. Copyright© by the Editorial Department of Journal of Forensic Medicine

Formation of Dirac point and the topological surface states inside the strained gap for mixed 3D Hg1-xCdx Te

NASA Astrophysics Data System (ADS)

Marchewka, Michał

2016-10-01

In this paper the results of the numerical calculation obtained for the three-dimensional (3D) strained Hg1-xCdx Te layers for the x-Cd composition from 0.1 to 0.155 and a different mismatch of the lattice constant are presented. For the investigated region of the Cd composition (x value) the negative energy gap (Eg =Γ8 -Γ6) in the Hg1-xCdx Te is smaller than in the case of pure HgTe which, as it turns out, has a significant influence on the topological surface states (TSS) and the position of the Dirac point. The numerical calculation based on the finite difference method applied for the 8×8 kp model with the in-plane tensile strain for (001) growth oriented structure shows that the Dirac cone inside the induced insulating band gap for non zero of the Cd composition and a bigger strain caused by the bigger lattice mismatch (than for the 3D HgTe TI) can be obtained. It was also shown how different x-Cd compounds move the Dirac cone from the valence band into the band gap. The presented results show that 75 nm wide 3D Hg1-xCdx Te structures with x ≈ 0.155 and 1.6% lattice mismatch make the system a true topological insulator with the dispersion of the topological surface states similar to those ones obtained for the strained CdTe/HgTe QW.

Slow Magnetic Relaxations in Cobalt(II) Tetranitrate Complexes. Studies of Magnetic Anisotropy by Inelastic Neutron Scattering and High-Frequency and High-Field EPR Spectroscopy

DOE PAGES

Chen, Lei; Cui, Hui-Hui; Stavretis, Shelby E.; ...

2016-12-07

We synthesized and studied three mononuclear cobalt(II) tetranitrate complexes (A) 2[Co(NO 3) 4] with different countercations, Ph 4P + (1), MePh 3P + (2), and Ph 4As + (3), using X-ray single-crystal diffraction, magnetic measurements, inelastic neutron scattering (INS), high-frequency and high-field EPR (HF-EPR) spectroscopy, and theoretical calculations. Furthermore, the X-ray diffraction studies reveal that the structure of the tetranitrate cobalt anion varies with the countercation. 1 and 2 exhibit highly irregular seven-coordinate geometries, while the central Co(II) ion of 3 is in a distorted-dodecahedral configuration. The sole magnetic transition observed in the INS spectroscopy of 1–3 corresponds to themore » zero-field splitting (2(D 2 + 3E 2) 1/2) from 22.5(2) cm –1 in 1 to 26.6(3) cm –1 in 2 and 11.1(5) cm –1 in 3. The positive sign of the D value, and hence the easy-plane magnetic anisotropy, was demonstrated for 1 by INS studies under magnetic fields and HF-EPR spectroscopy. The combined analyses of INS and HF-EPR data yield the D values as +10.90(3), +12.74(3), and +4.50(3) cm –1 for 1–3, respectively. Frequency- and temperature-dependent alternating-current magnetic susceptibility measurements reveal the slow magnetization relaxation in 1 and 2 at an applied dc field of 600 Oe, which is a characteristic of field-induced single-molecule magnets (SMMs). Finally, the electronic structures and the origin of magnetic anisotropy of 1–3 were revealed by calculations at the CASPT2/NEVPT2 level.« less

MEASUREMENT AND MODELING OF Na-LIKE Fe XVI INNER-SHELL SATELLITES BETWEEN 14.5 A AND 18 A

DOE Office of Scientific and Technical Information (OSTI.GOV)

Graf, A.; Beiersdorfer, P.; Brown, G. V.

2009-04-20

We have used the University of California Lawrence Livermore National Laboratory's EBIT-I electron beam ion trap to perform measurements of the wavelengths and relative intensities of the X-ray lines from inner-shell satellite transitions in sodium-like Fe XVI. The measurements were carried out with high-resolution crystal and grating spectrometers and covered the 14.5-18 A wavelength band. In contrast to some predicted line strengths and positions found in the literature, our results show that the strongest relatively unblended inner-shell satellites of Fe XVI are located near 15.2 A. This is near the location of the 3d{yields} 2p intercombination line in Fe XVII.more » Calculations using the Flexible Atomic Code (FAC) are presented. The average deviation between the EBIT-I measurements and the FAC calculations for the wavelength positions and line ratios are 22 mA and a factor of 2.3, respectively, where the average is taken over the ten features included in this work.« less

Centrality dependence of charged antiparticle to particle ratios near midrapidity in d+Au collisions at √(sNN )=200 GeV

NASA Astrophysics Data System (ADS)

Back, B. B.; Baker, M. D.; Ballintijn, M.; Barton, D. S.; Becker, B.; Betts, R. R.; Bickley, A. A.; Bindel, R.; Busza, W.; Carroll, A.; Decowski, M. P.; García, E.; Gburek, T.; George, N.; Gulbrandsen, K.; Gushue, S.; Halliwell, C.; Hamblen, J.; Harrington, A. S.; Henderson, C.; Hofman, D. J.; Hollis, R. S.; Hołyński, R.; Holzman, B.; Iordanova, A.; Johnson, E.; Kane, J. L.; Khan, N.; Kulinich, P.; Kuo, C. M.; Lee, J. W.; Lin, W. T.; Manly, S.; Mignerey, A. C.; Nouicer, R.; Olszewski, A.; Pak, R.; Park, I. C.; Pernegger, H.; Reed, C.; Roland, C.; Roland, G.; Sagerer, J.; Sarin, P.; Sedykh, I.; Skulski, W.; Smith, C. E.; Steinberg, P.; Stephans, G. S.; Sukhanov, A.; Tonjes, M. B.; Trzupek, A.; Vale, C.; van Nieuwenhuizen, G. J.; Verdier, R.; Veres, G. I.; Wolfs, F. L.; Wosiek, B.; Woźniak, K.; Wysłouch, B.; Zhang, J.

2004-07-01

The ratios of the yields of charged antiparticles to particles have been obtained for pions, kaons, and protons near midrapidity for d+Au collisions at √(sNN )=200 GeV as a function of centrality. The reported values represent the ratio of the yields averaged over the rapidity range of 0.1< yπ <1.3 and 0< yK,p <0.8 , where positive rapidity is in the deuteron direction, and for transverse momenta 0.1< pπ,K T <1 GeV/c and 0.3< ppT <1 GeV/c . Within the uncertainties, a lack of centrality dependence is observed in all three ratios. The data are compared to results from other systems and model calculations.

Effects of Fok-I polymorphism in vitamin D receptor gene on serum 25-hydroxyvitamin D, bone-specific alkaline phosphatase and calcaneal quantitative ultrasound parameters in young adults.

PubMed

Tanabe, Rieko; Kawamura, Yuka; Tsugawa, Naoko; Haraikawa, Mayu; Sogabe, Natsuko; Okano, Toshio; Hosoi, Takayuki; Goseki-Sone, Masae

2015-01-01

Several genes have been implicated as genetic determinants of osteoporosis. Vitamin D receptor (VDR) is an intracellular hormone receptor that specifically binds to the biologically active form of vitamin D, 1-alpha, 25- dihydroxyvitamin D3 [1, 25(OH)2D], and mediates its effects. One of the most frequently studied single nucleotide polymorphisms is the restriction fragment length polymorphism (RFLP) Fok-I (rs2228570). The presence of a Fok-I site, designated f, allows protein translation to initiate from the first ATG. An allele lacking the site (ATG>ACG: designated F), initiates from a second ATG site. In the present study, we explored the effect of the VDR Fok-I genotype on associations among serum bone-specific alkaline phosphatase (ALP), 25- hydroxyvitamin D3 [25(OH)D], 1, 25(OH)2D, and the dietary nutrient intake in healthy young Japanese subjects (n=193). Dietary nutrient intakes were calculated based on 3-day food records before the day of blood examinations. Quantitative ultrasound (QUS) parameters at the right calcaneus (heel bone) were measured. The allele frequencies were 0.622 for the F allele and 0.378 for the f allele in all subjects. Grouped by the VDR genotype, a significant positive correlation between the levels of serum bone-specific ALP and 25(OH)D was observed in the FF-type (p=0.005), but not in the ff-type. In addition, there was a significant positive correlation between the level of serum 25(OH)D and osteo-sono assessment index (OSI) in the FF-type (p=0.008), but not in the ff-type. These results suggest that the level of circulating 25(OH)D is an important factor when assessing the VDR Fok-I polymorphism to prevent osteoporosis.

Real-time endovascular guidewire position simulation using shortest path algorithms.

PubMed

Schafer, Sebastian; Singh, Vikas; Noël, Peter B; Walczak, Alan M; Xu, Jinhui; Hoffmann, Kenneth R

2009-11-01

Treatment of vascular disease often involves endovascular interventions which use the vascular system for delivering treatment devices via a previously inserted guidewire to the diseased site. Previous studies show relative reproducibility of guidewire position after insertion, indicating that the guidewire position is constrained and could be represented by an energy minimization approach. Such representation would support the surgeon's decision process in guidewire selection. In this paper, we determine the guidewire position using a k-level graph based on 3D vessel information. Guidewire properties are incorporated into the graph as edge weights given by the local bending energy related to the local bending angle. The optimal path through this weighted directed graph is determined using a shortest path algorithm. Volumetric data of two different internal carotid artery phantoms (Ø 3.5-4.6 mm) was acquired. Two guidewires (Ø 0.33 mm) of different material properties (stainless steel, plastic-coated steel core) were inserted into the phantoms. The average RMS distance between actual and simulated guidewire positions varies from 0.9 mm (plastic coated) to 1.3 mm (stainless steel); the computation time to determine the position was <2s. The results indicate that the proposed technique yields reproducible and accurate guidewire positions within a short, clinically relevant time frame. These calculated positions may be useful in facilitating neurovascular interventions.

Simultaneous full-field 3-D vibrometry of the human eardrum using spatial-bandwidth multiplexed holography

PubMed Central

Khaleghi, Morteza; Guignard, Jérémie; Furlong, Cosme; Rosowski, John J.

2015-01-01

Abstract. Holographic interferometric methods typically require the use of three sensitivity vectors in order to obtain three-dimensional (3-D) information. Methods based on multiple directions of illumination have limited applications when studying biological tissues that have temporally varying responses such as the tympanic membrane (TM). Therefore, to measure 3-D displacements in such applications, the measurements along all the sensitivity vectors have to be done simultaneously. We propose a multiple-illumination directions approach to measure 3-D displacements from a single-shot hologram that contains displacement information from three sensitivity vectors. The hologram of an object of interest is simultaneously recorded with three incoherently superimposed pairs of reference and object beams. The incident off-axis angles of the reference beams are adjusted such that the frequency components of the multiplexed hologram are completely separate. Because of the differences in the directions and wavelengths of the reference beams, the positions of each reconstructed image corresponding to each sensitivity vector are different. We implemented a registration algorithm to accurately translate individual components of the hologram into a single global coordinate system to calculate 3-D displacements. The results include magnitudes and phases of 3-D sound-induced motions of a human cadaveric TM at several excitation frequencies showing modal and traveling wave motions on its surface. PMID:25984986

WE-D-BRA-03: Four-Dimensional Dose Reconstruction Through Retrospective Phase Determination Using Cine Images of Electronic Portal Imaging Device

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yoon, J; Jung, J; Yi, B

2015-06-15

Purpose: To test a method to reconstruct a four-dimensional (4D) dose distribution using the correlation of pre-calculated 4D electronic portal imaging device (EPID) images and measured cine-EPID images. Methods: 1. A phantom designed to simulate a tumor in lung (a polystyrene block with 3.0 cm diameter embedded in cork) was placed on a sinusoidally moving platform with 2 cm amplitude and 4 sec/cycle. Ten-phase 4D CT images were acquired for treatment planning and dose reconstruction. A 6MV photon beam was irradiated on the phantom with static (field size=5×8.5 cm{sup 2}) and dynamic fields (sliding windows, 10×10 cm{sup 2}, X1 MLCmore » closing in parallel with the tumor movement). 2. 4D and 3D doses were calculated forwardly on PTV (1 cm margin). 3. Dose images on EPID under the fields were calculated for 10 phases. 4. Cine EPID images were acquired during irradiation. 5. Their acquisition times were correlated to the phases of the phantom at which irradiation occurred by inter-comparing calculated “reference” EPID images with measured images (2D gamma comparison). For the dynamic beam, the tumor was hidden under MLCs during a portion of irradiation time; the correlation performed when the tumor was visible was extrapolated. 6. Dose for each phase was reconstructed on the 4D CT images and summed over all phases. The summation was compared with forwardly calculated 4D and 3D dose distributions. Monte Carlo methods were used for all calculations. Results: For the open and dynamic beams, the 4D reconstructed doses showed the pass rates of 92.7 % and 100 %, respectively, at the isocenter plane given 3% / 3 mm criteria. The better agreement of the dynamic beam was from its dose gradient which blurred the otherwise sharp difference between forward and reconstructed doses. This also contributed slightly better agreement in DVH of PTV. Conclusion: The feasibility of 4D reconstruction was demonstrated.« less

Calculations of 3D compressible flows using an efficient low diffusion upwind scheme

NASA Astrophysics Data System (ADS)

Hu, Zongjun; Zha, Gecheng

2005-01-01

A newly suggested E-CUSP upwind scheme is employed for the first time to calculate 3D flows of propulsion systems. The E-CUSP scheme contains the total energy in the convective vector and is fully consistent with the characteristic directions. The scheme is proved to have low diffusion and high CPU efficiency. The computed cases in this paper include a transonic nozzle with circular-to-rectangular cross-section, a transonic duct with shock wave/turbulent boundary layer interaction, and a subsonic 3D compressor cascade. The computed results agree well with the experiments. The new scheme is proved to be accurate, efficient and robust for the 3D calculations of the flows in this paper.

NMR, FT-IR, Raman and UV-Vis spectroscopic investigation and DFT study of 6-Bromo-3-Pyridinyl Boronic Acid

NASA Astrophysics Data System (ADS)

Dikmen, Gökhan; Alver, Özgür

2015-11-01

Possible stable conformers and geometrical molecular structures of 6-Bromo-3-Pyridinyl Boronic acid (6B3PBA; C5H5BBrNO2) were studied experimentally and theoretically using FT-IR and Raman spectroscopic methods. FT-IR and Raman spectra were recorded in the region of 4000-400 cm-1 and 3700-400 cm-1, respectively. The structural properties were investigated further, using 1H, 13C, 1H coupled 13C, HETCOR, COSY and APT NMR techniques. The optimized geometric structures were searched by Becke-3-Lee-Yang-Parr (B3LYP) hybrid density functional theory method with 6-311++G(d, p) basis set. Vibrational wavenumbers of 6B3PBA were calculated whereby B3LYP density functional methods including 6-311++G(d, p), 6-311G(d, p), 6-311G(d), 6-31G(d, p) and 6-31G(d) basis sets. The comparison of the experimentally and theoretically obtained results using mean absolute error and experimental versus calculated correlation coefficients for the vibrational wavenumbers indicates that B3LYP method with 6-311++G(d, p) gives more satisfactory results for predicting vibrational wavenumbers when compared to the 6-311G(d, p), 6-311G(d), 6-31G(d, p) and 6-31G(d) basis sets. However, this method and none of the mentioned methods here seem suitable for the calculations of OH stretching modes, most likely because increasing unharmonicity in the high wave number region and possible intra and inter molecular interactions at OH edges lead some deviations between experimental and theoretical results. Moreover, reliable vibrational assignments were made on the basis of total energy distribution (TED) calculated using scaled quantum mechanical (SQM) method.

The King-Devick (K-D) test and concussion diagnosis in semi-professional rugby union players.

PubMed

Molloy, John H; Murphy, Ian; Gissane, Conor

2017-08-01

To determine the utility of the King-Devick (K-D) test in identifying sports-related concussion in semi-professional rugby players. Descriptive cohort study. 176 male players were recruited from a semi-professional rugby union competition in New Zealand (NZ). Baseline K-D scores were obtained in the pre-season. Post-match K-D and Pitch Side Concussion Assessment Version 2 (PSCA2) scores were obtained in those with suspected concussion. Post-match K-D scores were also administered to selected control players. 19 concussions in 18 players were analysed. In addition, 33 controls were used for analysis. A positive K-D test was identified in 53% of players with concussion post-match. Conversely, a positive test was identified in 33% of controls. The sensitivity and specificity of the K-D test was calculated as 53% and 69% respectively. The positive predictive value and negative predictive value was 48% and 73% respectively. The PSCA2 correctly identified 74% of concussions. The K-D test identified 3 cases not identified by the PSCA2. When the PSCA2 and K-D were combined, 89% of concussions were correctly identified. The K-D test does not appear to be effective if used as a stand-alone test for the diagnosis of concussion. However, if used alongside current side-line cognitive and balance tests, it may assist in more accurately diagnosing sports-related concussion. Further research should look to utilise the K-D test in in-match protocols to establish if this improves the diagnostic accuracy of in-match protocols for sports-related concussion. Copyright © 2017 Sports Medicine Australia. Published by Elsevier Ltd. All rights reserved.

Structure, stability, thermodynamic properties, and infrared spectra of the protonated water octamer H(+)(H2O)8.

PubMed

Karthikeyan, S; Park, Mina; Shin, Ilgyou; Kim, Kwang S

2008-10-16

We investigated various two-dimensional (2D) and three-dimensional (3D) structures of H (+)(H 2O) 8, using density functional theory (DFT), Moller-Plesset second-order perturbation theory (MP2), and coupled cluster theory with single, double, and perturbative triple excitations (CCSD(T)). The 3D structure is more stable than the 2D structure at all levels of theory on the Born-Oppenheimer surface. With the zero-point energy (ZPE) correction, the predicted structure varies depending on the level of theory. The DFT employing Becke's three parameters with Lee-Yang-Parr functionals (B3LYP) favors the 2D structure. At the complete basis set (CBS) limit, the MP2 calculation favors the 3D structure by 0.29 kcal/mol, and the CCSD(T) calculation favors the 3D structure by 0.27 kcal/mol. It is thus expected that both 2D and 3D structures are nearly isoenergetic near 0 K. At 100 K, all the calculations show that the 2D structure is much more stable in free binding energy than the 3D structure. The DFT and MP2 vibrational spectra of the 2D structure are consistent with the experimental spectra. First-principles Car-Parrinello molecular dynamics (CPMD) simulations show that the 2D Zundel-type vibrational spectra are in good agreement with the experiment.

ATHENA 3D: A finite element code for ultrasonic wave propagation

NASA Astrophysics Data System (ADS)

Rose, C.; Rupin, F.; Fouquet, T.; Chassignole, B.

2014-04-01

The understanding of wave propagation phenomena requires use of robust numerical models. 3D finite element (FE) models are generally prohibitively time consuming. However, advances in computing processor speed and memory allow them to be more and more competitive. In this context, EDF R&D developed the 3D version of the well-validated FE code ATHENA2D. The code is dedicated to the simulation of wave propagation in all kinds of elastic media and in particular, heterogeneous and anisotropic materials like welds. It is based on solving elastodynamic equations in the calculation zone expressed in terms of stress and particle velocities. The particularity of the code relies on the fact that the discretization of the calculation domain uses a Cartesian regular 3D mesh while the defect of complex geometry can be described using a separate (2D) mesh using the fictitious domains method. This allows combining the rapidity of regular meshes computation with the capability of modelling arbitrary shaped defects. Furthermore, the calculation domain is discretized with a quasi-explicit time evolution scheme. Thereby only local linear systems of small size have to be solved. The final step to reduce the computation time relies on the fact that ATHENA3D has been parallelized and adapted to the use of HPC resources. In this paper, the validation of the 3D FE model is discussed. A cross-validation of ATHENA 3D and CIVA is proposed for several inspection configurations. The performances in terms of calculation time are also presented in the cases of both local computer and computation cluster use.

Solar UV doses of adult Americans and vitamin D3 production

PubMed Central

Pope, Stanley J; Grant, William B; Holick, Michael F

2011-01-01

Background Sunlight contains UV radiation that affects human health in both detrimental (skin cancers) and beneficial (vitamin D3) ways. An evaluation of the vitamin D status of adult Americans (22–40, 41–59, 60+ yr) show many have deficient or insufficient serum levels of 25-hydroxyvitamin D, indicating they are not getting enough from dietary sources or sunlight. Those findings are in conflict with calculated values from the American Academy of Dermatology who insist people make “ample” vitamin D3 (≥1,000 IU/day) from their “casual,” or everyday, outdoor UV exposures even if they use sunscreens with sun protection factor 15. Objective We investigated this situation using the everyday outdoor UV doses of indoor-working adult Americans (∼7,000) in the north (45°N) and south (35°N) to calculate how much vitamin D3 they produce each season with and without vacationing. Results Only during the summer can skin type II Caucasian adults (21–59 yr) meet their minimum (600 IU/day) vitamin D3 needs from everyday exposures, but only if they do not wear professional clothes or sunscreens (except beach vacations). Method To do vitamin D3 calculations properly, we used action spectrum and geometric conversion factors, not previously incorporated into other calculations. Conclusions Most adult Americans do not go outside enough to meet their minimum or optimum (≥1,200 IU/day) vitamin D3 needs all year. The darker skin types (III–VI) and the oldest people (>59 yr) are at the highest risk for not making enough vitamin D3 during the year from everyday outdoor exposures even with a 2–3 week summer vacation. PMID:22259652

An implicit dispersive transport algorithm for the US Geological Survey MOC3D solute-transport model

USGS Publications Warehouse

Kipp, K.L.; Konikow, Leonard F.; Hornberger, G.Z.

1998-01-01

This report documents an extension to the U.S. Geological Survey MOC3D transport model that incorporates an implicit-in-time difference approximation for the dispersive transport equation, including source/sink terms. The original MOC3D transport model (Version 1) uses the method of characteristics to solve the transport equation on the basis of the velocity field. The original MOC3D solution algorithm incorporates particle tracking to represent advective processes and an explicit finite-difference formulation to calculate dispersive fluxes. The new implicit procedure eliminates several stability criteria required for the previous explicit formulation. This allows much larger transport time increments to be used in dispersion-dominated problems. The decoupling of advective and dispersive transport in MOC3D, however, is unchanged. With the implicit extension, the MOC3D model is upgraded to Version 2. A description of the numerical method of the implicit dispersion calculation, the data-input requirements and output options, and the results of simulator testing and evaluation are presented. Version 2 of MOC3D was evaluated for the same set of problems used for verification of Version 1. These test results indicate that the implicit calculation of Version 2 matches the accuracy of Version 1, yet is more efficient than the explicit calculation for transport problems that are characterized by a grid Peclet number less than about 1.0.

Dynamic electronic collimation method for 3-D catheter tracking on a scanning-beam digital x-ray system

PubMed Central

Dunkerley, David A. P.; Slagowski, Jordan M.; Funk, Tobias; Speidel, Michael A.

2017-01-01

Abstract. Scanning-beam digital x-ray (SBDX) is an inverse geometry x-ray fluoroscopy system capable of tomosynthesis-based 3-D catheter tracking. This work proposes a method of dose-reduced 3-D catheter tracking using dynamic electronic collimation (DEC) of the SBDX scanning x-ray tube. This is achieved through the selective deactivation of focal spot positions not needed for the catheter tracking task. The technique was retrospectively evaluated with SBDX detector data recorded during a phantom study. DEC imaging of a catheter tip at isocenter required 340 active focal spots per frame versus 4473 spots in full field-of-view (FOV) mode. The dose-area product (DAP) and peak skin dose (PSD) for DEC versus full FOV scanning were calculated using an SBDX Monte Carlo simulation code. The average DAP was reduced to 7.8% of the full FOV value, consistent with the relative number of active focal spots (7.6%). For image sequences with a moving catheter, PSD was 33.6% to 34.8% of the full FOV value. The root-mean-squared-deviation between DEC-based 3-D tracking coordinates and full FOV 3-D tracking coordinates was less than 0.1 mm. The 3-D distance between the tracked tip and the sheath centerline averaged 0.75 mm. DEC is a feasible method for dose reduction during SBDX 3-D catheter tracking. PMID:28439521

Selection of the NIR region for a regression model of the ethanol concentration in fermentation process by an online NIR and mid-IR dual-region spectrometer and 2D heterospectral correlation spectroscopy.

PubMed

Nishii, Takashi; Genkawa, Takuma; Watari, Masahiro; Ozaki, Yukihiro

2012-01-01

A new selection procedure of an informative near-infrared (NIR) region for regression model building is proposed that uses an online NIR/mid-infrared (mid-IR) dual-region spectrometer in conjunction with two-dimensional (2D) NIR/mid-IR heterospectral correlation spectroscopy. In this procedure, both NIR and mid-IR spectra of a liquid sample are acquired sequentially during a reaction process using the NIR/mid-IR dual-region spectrometer; the 2D NIR/mid-IR heterospectral correlation spectrum is subsequently calculated from the obtained spectral data set. From the calculated 2D spectrum, a NIR region is selected that includes bands of high positive correlation intensity with mid-IR bands assigned to the analyte, and used for the construction of a regression model. To evaluate the performance of this procedure, a partial least-squares (PLS) regression model of the ethanol concentration in a fermentation process was constructed. During fermentation, NIR/mid-IR spectra in the 10000 - 1200 cm(-1) region were acquired every 3 min, and a 2D NIR/mid-IR heterospectral correlation spectrum was calculated to investigate the correlation intensity between the NIR and mid-IR bands. NIR regions that include bands at 4343, 4416, 5778, 5904, and 5955 cm(-1), which result from the combinations and overtones of the C-H group of ethanol, were selected for use in the PLS regression models, by taking the correlation intensity of a mid-IR band at 2985 cm(-1) arising from the CH(3) asymmetric stretching vibration mode of ethanol as a reference. The predicted results indicate that the ethanol concentrations calculated from the PLS regression models fit well to those obtained by high-performance liquid chromatography. Thus, it can be concluded that the selection procedure using the NIR/mid-IR dual-region spectrometer combined with 2D NIR/mid-IR heterospectral correlation spectroscopy is a powerful method for the construction of a reliable regression model.

3-D thermal effect of late Cenozoic erosion and deposition within the Lofoten-Vesterålen segment of the Mid-Norwegian continental margin

NASA Astrophysics Data System (ADS)

Maystrenko, Yuriy Petrovich; Gernigon, Laurent; Olesen, Odleiv; Ottesen, Dag; Rise, Leif

2018-05-01

A 3-D subsurface temperature distribution within the Lofoten-Vesterålen segment of the Mid-Norwegian continental margin and adjacent areas has been studied to understand the thermal effect of late Cenozoic erosion of old sedimentary and crystalline rocks and subsequent deposition of glacial sediments during the Pleistocene. A lithosphere-scale 3-D structural model of the Lofoten-Vesterålen area has been used as a realistic approximation of the geometries of the sedimentary infill, underlying crystalline crust and lithospheric mantle during the 3-D thermal modelling. The influence of late Cenozoic erosion and sedimentation has been included during the 3-D thermal calculations. In addition, the 3-D thermal modelling has been carried out by taking also into account the influence of early Cenozoic continental breakup. The results of the 3-D thermal modelling demonstrate that the mainland is generally colder than the basin areas within the upper part of the 3-D model. The thermal influence of the early Cenozoic breakup is still clearly recognizable within the western and deep parts of the Lofoten-Vesterålen margin segment in terms of the increased temperatures. The thermal effects of the erosion and deposition within the study area also indicate that a positive thermal anomaly exists within the specific subareas where sedimentary and crystalline rocks were eroded. A negative thermal effect occurs in the subareas affected by subsidence and sedimentation. The erosion-related positive thermal anomaly reaches its maximum of more than +27 °C at depths of 17-22 km beneath the eastern part of the Vestfjorden Basin. The most pronounced deposition-related negative anomaly shows a minimum of around -70 °C at 17-20 km depth beneath the Lofoten Basin. The second negative anomaly is located within the northeastern part of the Vøring Basin and has minimal values of around -48 °C at 12-14 km depth. These prominent thermal anomalies are associated with the subareas where relatively high erosional and depositional rates were observed for late Cenozoic time.

Smart walking stick for blind people: an application of 3D printer

NASA Astrophysics Data System (ADS)

Ikbal, Md. Allama; Rahman, Faidur; Ali, Md. Ripon; Kabir, M. Hasnat; Furukawa, Hidemitsu

2017-04-01

A prototype of the smart walking stick has been designed and characterized for the people who are visually impaired. In this study, it was considered that the proposed system will alert visuallyimpaired people over the obstacles which are in front of blind people as well as the obstacles of the street such as a manhole, when the blind people are walking in the street. The proposed system was designed in two stages, i.e. hardware and software which makes the system as a complete prototype. Three ultrasonic sonar sensors were used to detect in front obstacle and street surface obstacle such as manhole. Basically the sensor transmits an electromagnetic wave which travels toward the obstacle and back to the sensor receiver. The distance between the sensor and the obstacle is calculated from the received signal. The calculated distance value is compared with the pre-defined value and determines whether the obstacle is present or not. The 3D CAD software was used to design the sensor holder. An Up-Mini 3D printer was used to print the sensor holders which were mounted on the walking stick. Therefore, the sensors were fixed in the right position. Another sensor was used for the detecting the water on the walking street. The performance for detecting the obstacles and water indicate the merit of smart walking stick.

Noise Certification Considerations for Helicopters Based on Laboratory Investigations

DTIC Science & Technology

1976-07-01

Calculations were made, usiug 1/3-octave I /2-second spectral analyses, of dBA, dBAT, dBAD, EdBA, PNdB, PNdBD, EPNdB, dBD , dBE, and dBA corrected...networks were examined, dBD and dBE, and the "crest" factor which iF dfined as ZO log Peak SPL PMS SPL was applied to uncorrected dBA. The ten engineering...calculation procedures and weighting networks investigated are: dBA PNdB + dBAT PNdBT dBA D EPNdB EdBA dBD (calculated at peak PNdB) dBA (with "crest

SU-E-J-134: An Augmented-Reality Optical Imaging System for Accurate Breast Positioning During Radiotherapy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nazareth, D; Malhotra, H; French, S

Purpose: Breast radiotherapy, particularly electronic compensation, may involve large dose gradients and difficult patient positioning problems. We have developed a simple self-calibrating augmented-reality system, which assists in accurately and reproducibly positioning the patient, by displaying her live image from a single camera superimposed on the correct perspective projection of her 3D CT data. Our method requires only a standard digital camera capable of live-view mode, installed in the treatment suite at an approximately-known orientation and position (rotation R; translation T). Methods: A 10-sphere calibration jig was constructed and CT imaged to provide a 3D model. The (R,T) relating the cameramore » to the CT coordinate system were determined by acquiring a photograph of the jig and optimizing an objective function, which compares the true image points to points calculated with a given candidate R and T geometry. Using this geometric information, 3D CT patient data, viewed from the camera's perspective, is plotted using a Matlab routine. This image data is superimposed onto the real-time patient image, acquired by the camera, and displayed using standard live-view software. This enables the therapists to view both the patient's current and desired positions, and guide the patient into assuming the correct position. The method was evaluated using an in-house developed bolus-like breast phantom, mounted on a supporting platform, which could be tilted at various angles to simulate treatment-like geometries. Results: Our system allowed breast phantom alignment, with an accuracy of about 0.5 cm and 1 ± 0.5 degree. Better resolution could be possible using a camera with higher-zoom capabilities. Conclusion: We have developed an augmented-reality system, which combines a perspective projection of a CT image with a patient's real-time optical image. This system has the potential to improve patient setup accuracy during breast radiotherapy, and could possibly be used for other disease sites as well.« less

A comparison of 4D time-resolved MRA with keyhole and 3D time-of-flight MRA at 3.0 T for the evaluation of cerebral aneurysms

PubMed Central

2012-01-01

Background A subarachnoid hemorrhage (SAH) due to the rupture of a cerebral aneurysm (CA) is a devastating event associated with high rates of mortality. Magnetic resonance angiography (MRA), as a noninvasive technique, is typically used initially. The object of our study is to evaluate the feasibility of 4D time-resolved MRA with keyhole (4D-TRAK) for the diagnostic accuracy and reliability of the detection and characterization of cerebral aneurysms (CAs), with a comparison of 3D time-of-flight MRA (3D-TOF-MRA) by using DSA as a reference. Methods 3D-TOF-MRA, 4D-TRAK and 3D-DSA were performed sequentially in 52 patients with suspected CAs. 4D-TRAK was acquired using a combination of sensitivity encoding (SENSE) and CE timing robust angiography (CENTRA) k-space sampling techniques at a contrast dose of 10 ml at 3 T. Accuracy, sensitivity, specificity of 4D-TRAK and 3D-TOF-MRA were calculated and compared for the detection of CAs on patient-based and aneurysm-based evaluation using 3D-DSA as a reference. Results The overall image quality of 4D-TRAK with a contrast dose of 10 ml was in the diagnostic range but still cannot be compared with that of 3D-TOF-MRA. In 52 patients with suspected CAs, fifty-eight CAs were confirmed on 3D-DSA finally. Fifty-one (with 2 false-positives and 9 false-negatives) and 58 (with 1 false-positive and 1 false-negative) CAs were visualized on 4D-TRAK and 3D-TOF-MRA, respectively. Accuracy, sensitivity and specificity on patient-based evaluation of 4D-TRAK and 3D-TOF-MRA were 92.31%, 93.33%, 85.71% and 98.08%, 100%, 85.71%, respectively, and 74.07%, 75.00%, 66.67% and 96.30%, 95.83%, 100% on aneurysm-based evaluation in patients with multiple CAs, respectively. Subgroup analysis revealed that for 19 very small CAs (maximal diameter <3 mm, measured on 3D-DSA), 9 were missed on 4D-TRAK and 1 on 3D-TOF-MRA (P = 0.008). However, for 39 CAs with maximal diameter ≥ 3 mm, the diagnostic accuracy is equally (39 on 4D-TRAK vs. 39 on 3D-TOF-MRA) (P = 1). In four larger CAs with maximal diameter ≥ 10 mm, 4D-TRAK provided a better characterization of morphology than 3D-TOF-MRA. Conclusion 4D-TRAK at a lower contrast dose of 10 ml with a combination of SENSE and CENTRA at 3 T could provide similar diagnostic accuracy rate for CAs with maximal diameter ≥ 3 mm, and a better characterization of morphology for larger CAs with maximal diameter ≥ 10 mm compared to 3D-TOF-MRA. However, further study is still needed to improve the “vascular edge” artifact and the compromise in spatial resolution in depiction of CAs with maximal diameter<3 mm. PMID:22784396

A comparison of 4D time-resolved MRA with keyhole and 3D time-of-flight MRA at 3.0 T for the evaluation of cerebral aneurysms.

PubMed

Wu, Qian; Li, Ming-Hua

2012-07-06

A subarachnoid hemorrhage (SAH) due to the rupture of a cerebral aneurysm (CA) is a devastating event associated with high rates of mortality. Magnetic resonance angiography (MRA), as a noninvasive technique, is typically used initially. The object of our study is to evaluate the feasibility of 4D time-resolved MRA with keyhole (4D-TRAK) for the diagnostic accuracy and reliability of the detection and characterization of cerebral aneurysms (CAs), with a comparison of 3D time-of-flight MRA (3D-TOF-MRA) by using DSA as a reference. 3D-TOF-MRA, 4D-TRAK and 3D-DSA were performed sequentially in 52 patients with suspected CAs. 4D-TRAK was acquired using a combination of sensitivity encoding (SENSE) and CE timing robust angiography (CENTRA) k-space sampling techniques at a contrast dose of 10 ml at 3 T. Accuracy, sensitivity, specificity of 4D-TRAK and 3D-TOF-MRA were calculated and compared for the detection of CAs on patient-based and aneurysm-based evaluation using 3D-DSA as a reference. The overall image quality of 4D-TRAK with a contrast dose of 10 ml was in the diagnostic range but still cannot be compared with that of 3D-TOF-MRA. In 52 patients with suspected CAs, fifty-eight CAs were confirmed on 3D-DSA finally. Fifty-one (with 2 false-positives and 9 false-negatives) and 58 (with 1 false-positive and 1 false-negative) CAs were visualized on 4D-TRAK and 3D-TOF-MRA, respectively. Accuracy, sensitivity and specificity on patient-based evaluation of 4D-TRAK and 3D-TOF-MRA were 92.31%, 93.33%, 85.71% and 98.08%, 100%, 85.71%, respectively, and 74.07%, 75.00%, 66.67% and 96.30%, 95.83%, 100% on aneurysm-based evaluation in patients with multiple CAs, respectively. Subgroup analysis revealed that for 19 very small CAs (maximal diameter <3 mm, measured on 3D-DSA), 9 were missed on 4D-TRAK and 1 on 3D-TOF-MRA (P = 0.008). However, for 39 CAs with maximal diameter ≥ 3 mm, the diagnostic accuracy is equally (39 on 4D-TRAK vs. 39 on 3D-TOF-MRA) (P = 1). In four larger CAs with maximal diameter ≥ 10 mm, 4D-TRAK provided a better characterization of morphology than 3D-TOF-MRA. 4D-TRAK at a lower contrast dose of 10 ml with a combination of SENSE and CENTRA at 3 T could provide similar diagnostic accuracy rate for CAs with maximal diameter ≥ 3 mm, and a better characterization of morphology for larger CAs with maximal diameter ≥ 10 mm compared to 3D-TOF-MRA. However, further study is still needed to improve the "vascular edge" artifact and the compromise in spatial resolution in depiction of CAs with maximal diameter<3 mm.

Some computer graphical user interfaces in radiation therapy.

PubMed

Chow, James C L

2016-03-28

In this review, five graphical user interfaces (GUIs) used in radiation therapy practices and researches are introduced. They are: (1) the treatment time calculator, superficial X-ray treatment time calculator (SUPCALC) used in the superficial X-ray radiation therapy; (2) the monitor unit calculator, electron monitor unit calculator (EMUC) used in the electron radiation therapy; (3) the multileaf collimator machine file creator, sliding window intensity modulated radiotherapy (SWIMRT) used in generating fluence map for research and quality assurance in intensity modulated radiation therapy; (4) the treatment planning system, DOSCTP used in the calculation of 3D dose distribution using Monte Carlo simulation; and (5) the monitor unit calculator, photon beam monitor unit calculator (PMUC) used in photon beam radiation therapy. One common issue of these GUIs is that all user-friendly interfaces are linked to complex formulas and algorithms based on various theories, which do not have to be understood and noted by the user. In that case, user only needs to input the required information with help from graphical elements in order to produce desired results. SUPCALC is a superficial radiation treatment time calculator using the GUI technique to provide a convenient way for radiation therapist to calculate the treatment time, and keep a record for the skin cancer patient. EMUC is an electron monitor unit calculator for electron radiation therapy. Instead of doing hand calculation according to pre-determined dosimetric tables, clinical user needs only to input the required drawing of electron field in computer graphical file format, prescription dose, and beam parameters to EMUC to calculate the required monitor unit for the electron beam treatment. EMUC is based on a semi-experimental theory of sector-integration algorithm. SWIMRT is a multileaf collimator machine file creator to generate a fluence map produced by a medical linear accelerator. This machine file controls the multileaf collimator to deliver intensity modulated beams for a specific fluence map used in quality assurance or research. DOSCTP is a treatment planning system using the computed tomography images. Radiation beams (photon or electron) with different energies and field sizes produced by a linear accelerator can be placed in different positions to irradiate the tumour in the patient. DOSCTP is linked to a Monte Carlo simulation engine using the EGSnrc-based code, so that 3D dose distribution can be determined accurately for radiation therapy. Moreover, DOSCTP can be used for treatment planning of patient or small animal. PMUC is a GUI for calculation of the monitor unit based on the prescription dose of patient in photon beam radiation therapy. The calculation is based on dose corrections in changes of photon beam energy, treatment depth, field size, jaw position, beam axis, treatment distance and beam modifiers. All GUIs mentioned in this review were written either by the Microsoft Visual Basic.net or a MATLAB GUI development tool called GUIDE. In addition, all GUIs were verified and tested using measurements to ensure their accuracies were up to clinical acceptable levels for implementations.

Performance tests for ray-scan 64 PET/CT based on NEMA NU-2 2007

NASA Astrophysics Data System (ADS)

Li, Suying; Zhou, Kun; Zhang, Qiushi; Zhang, Jinming; Yang, Kun; Xu, Baixuan; Ren, Qiushi

2015-03-01

This paper focuses on evaluating the performance of the Ray-Scan 64 PET/CT system, a newly developed PET/CT in China. It combines a 64 slice helical CT scanner with a high resolution PET scanner based on BGO crystals assembled in 36 rings. The energy window is 350~ 650 keV, and the coincidence window is set at 12 ns in both 2D and 3D mode. The transaxial field of view (FOV) is 600 mm in diameter, and the axial FOV is 163 mm. Method: Performance measurements were conducted focusing on PET scanners based on NEMA NU-2 2007 standard. We reported the full characterization (spatial resolution, sensitivity, count rate performance, scatter fraction, accuracy of correction, and image quality) in both 2D and 3D mode. In addition, the clinical images from two patients of different types of tumor were presented to further demonstrate this PET/CT system performance in clinical application. Results: using the NEMA NU-2 2007 standard, the main results: (1) the transaxial resolution at 1cm from the gantry center for 2D and 3D was both 4.5mm (FWHM), and at 10cm from the gantry center, the radial (tangential) resolution were 5.6mm (5.3mm) and 5.4mm (5.2mm) in 2D and 3D mode respectively. The axial resolution at 1cm and 10cm off axis was 3.4mm (4.8mm) and 5.5mm (5.8mm) in 2D (3D) mode respectively; (2) the sensitivity for the radial position R0(r=0mm) and R100(r=100mm) were 1.741 kcps/MBq and 1.767 kcps/MBq respectively in 2D mode and 7.157 kcps/MBq and 7.513 kcps/MBq in 3D mode; (3) the scatter fraction was calculated as 18.36% and 42.92% in 2D and 3D mode, respectively; (4) contrast of hot spheres in the image quality phantom in 2D mode was 50.33% (52.87%), 33.34% (40.86%), 20.64% (26.36%), and 10.99% (15.82%), respectively, in N=4 (N=8). Besides, in clinical study, the diameter of lymph tumor was about 2.4 cm, and the diameter of lung cancer was 4.2 cm. This PET/CT system can distinguish the position of cancer easily. Conclusion: The results show that the performance of the newly developed PET/CT system is of high resolution, and low scatter characteristics, and is suitable for clinical applications.

Synthesis, crystal structure, superoxide scavenging activity, anticancer and docking studies of novel adamantyl nitroxide derivatives

NASA Astrophysics Data System (ADS)

Zhu, Xiao-he; Sun, Jin; Wang, Shan; Bu, Wei; Yao, Min-na; Gao, Kai; Song, Ying; Zhao, Jin-yi; Lu, Cheng-tao; Zhang, En-hu; Yang, Zhi-fu; Wen, Ai-dong

2016-03-01

A novel adamantyl nitroxide derivatives has been synthesized and characterized by IR, ESI-MS and elemental analysis. Quantum chemical calculations have also been performed to calculate the molecular geometry using density functional theory (B3LYP) with the 6-31G (d,p) basis set. The calculated results showed that the optimized geometry can well reproduce the crystal structure. The antioxidant and antiproliferative activity were evaluated by superoxide (NBT) and MTT assay. The adamantyl nitroxide derivatives exhibited stronger scavenging ability towards O2· - radicals when compared to Vitamin C, and demonstrated a remarked anticancer activity against all the tested cell lines, especially Bel-7404 cells with IC50 of 43.3 μM, compared to the positive control Sorafenib (IC50 = 92.0 μM). The results of molecular docking within EGFR using AutoDock confirmed that the titled compound favorably fitted into the ATP binding site of EGFR and would be a potential anticancer agent.

Spectroscopic Identification of Isomeric Trimethylbenzyl Radicals Generated in Corona Discharge of Tetramethylbenzene

NASA Astrophysics Data System (ADS)

Yoon, Young Wook; Lee, Sang Kuk; Lee, Gi Woo

2011-06-01

The visible vibronic emission spectra were recorded from the corona discharge of precursor tetramethylbenzene with a large amount of inert carrier gas helium using a pinhole-type glass nozzle coupled with corona excited supersonic expansion (CESE) well developed in this laboratory. The spectra showed a series of vibronic bands in the D_1 → D_0 electronic transition of jet-cooled benzyl-type radicals formed from the precursor in a corona excitation. The analysis confirmed that two isomeric radicals, 2,3,4- and 2,3,6-trimethylbenzyl radicals and three isomeric radicals, 3,4,5-, 2,3,5- and 2,4,6-trimethylbenzyl radicals were produced, respectively, from 1,2,3,4- and 1,2,3,5-tetramethylbenzenes as a result of removal of a hydrogen atom from the methyl group at different substitution position. For each isomeric trimethylbenzyl radical generated in the corona discharge of precursor, the electronic transition and a few vibrational mode frequencies were determined in the ground electronic state by comparing with those from both ab initio calculations and the known vibrational data of the precursor. The substitution effect that states the shift of electronic transition depends on the nature, the number, and the position of substituents on the ring has been qualitatively proved for the case of benzyl-type radicals.

Effect of mental fatigue caused by mobile 3D viewing on selective attention: an ERP study.

PubMed

Mun, Sungchul; Kim, Eun-Soo; Park, Min-Chul

2014-12-01

This study investigated behavioral responses to and auditory event-related potential (ERP) correlates of mental fatigue caused by mobile three-dimensional (3D) viewing. Twenty-six participants (14 women) performed a selective attention task in which they were asked to respond to the sounds presented at the attended side while ignoring sounds at the ignored side before and after mobile 3D viewing. Considering different individual susceptibilities to 3D, participants' subjective fatigue data were used to categorize them into two groups: fatigued and unfatigued. The amplitudes of d-ERP components were defined as differences in amplitudes between time-locked brain oscillations of the attended and ignored sounds, and these values were used to calculate the degree to which spatial selective attention was impaired by 3D mental fatigue. The fatigued group showed significantly longer response times after mobile 3D viewing compared to before the viewing. However, response accuracy did not significantly change between the two conditions, implying that the participants used a behavioral strategy to cope with their performance accuracy decrement by increasing their response times. No significant differences were observed for the unfatigued group. Analysis of covariance revealed group differences with significant and trends toward significant decreases in the d-P200 and d-late positive potential (LPP) amplitudes at the occipital electrodes of the fatigued and unfatigued groups. Our findings indicate that mentally fatigued participants did not effectively block out distractors in their information processing mechanism, providing support for the hypothesis that 3D mental fatigue impairs spatial selective attention and is characterized by changes in d-P200 and d-LPP amplitudes. Copyright © 2014 Elsevier B.V. All rights reserved.

Evaluation of a Brix refractometer to estimate serum immunoglobulin G concentration in neonatal dairy calves.

PubMed

Deelen, S M; Ollivett, T L; Haines, D M; Leslie, K E

2014-01-01

The objective of this study was to evaluate the utility of a digital Brix refractometer for the assessment of success of passive transfer of maternal immunoglobulin compared with the measurement of serum total protein (STP) by refractometry. Blood samples (n = 400) were collected from calves at 3 to 6d of age. Serum IgG concentration was determined by radial immunodiffusion (RID), and STP and percentage Brix (%Brix) were determined using a digital refractometer. The mean IgG concentration was 24.1g/L [standard deviation (SD) ± 10.0] with a range from 2.1 to 59.1g/L. The mean STP concentration was 6.0 g/dL (SD ± 0.8) with a range from 4.4 to 8.8 g/dL. The mean %Brix concentration was 9.2% (SD ± 0.9) with a range of 7.3 to 12.4%. Brix percentage was highly correlated with IgG (r = 0.93). Test characteristics were calculated to assess failure of passive transfer (FPT; serum IgG <10 g/L). The sensitivity and specificity of STP at 5.5 g/dL were 76.3 and 94.4%, respectively. A receiver operating characteristic curve was created to plot the true positive rate against the false positive rate for consecutive %Brix values. The optimal combination of sensitivity (88.9%) and specificity (88.9%) was at 8.4% Brix. Serum total protein was also positively correlated with %Brix (r = 1.00) and IgG (r = 0.93). Dairy producers can successfully monitor their colostrum management and the overall success of passive transfer using a digital Brix refractometer to estimate IgG concentration of colostrum and calf serum. Copyright © 2014 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

Taking the Measure of the Universe: Precision Astrometry with SIM Planetquest (Preprint)

DTIC Science & Technology

2006-10-09

the orbits of nearby galaxies and groups going out to the distance of the Virgo Cluster . The orbits are in comoving coordinates. This is just a...single solution of a set of several solutions using present 3-d positions as inputs. The four massive objects ( Virgo Cluster , Coma Group, CenA Group, and... Virgo Cluster from a Numerical Action Method calculation with parameters M/L = 90 for spirals and 155 for ellipticals, Ωm = 0.24, ΩΛ = 0.76. The axes are

QTAIM electron density study of natural chalcones

NASA Astrophysics Data System (ADS)

González Moa, María J.; Mandado, Marcos; Cordeiro, M. Natália D. S.; Mosquera, Ricardo A.

2007-09-01

QTAIM atomic and bond properties, ionization potential, and O-H bond dissociation energies calculated at the B3LYP/6-311++G(2d,2p) level indicate the natural chalcones bear a significant radical scavenging activity. However, their ionization potentials indicate they decrease the electron-transfer rate between antioxidant and oxygen that yields the pro-oxidative cations less than other natural antioxidants. Rings A and B display slight and similar positive charges, whereas ring B is involved in exocycle delocalization at a larger extension.

Comparison of image features calculated in different dimensions for computer-aided diagnosis of lung nodules

NASA Astrophysics Data System (ADS)

Xu, Ye; Lee, Michael C.; Boroczky, Lilla; Cann, Aaron D.; Borczuk, Alain C.; Kawut, Steven M.; Powell, Charles A.

2009-02-01

Features calculated from different dimensions of images capture quantitative information of the lung nodules through one or multiple image slices. Previously published computer-aided diagnosis (CADx) systems have used either twodimensional (2D) or three-dimensional (3D) features, though there has been little systematic analysis of the relevance of the different dimensions and of the impact of combining different dimensions. The aim of this study is to determine the importance of combining features calculated in different dimensions. We have performed CADx experiments on 125 pulmonary nodules imaged using multi-detector row CT (MDCT). The CADx system computed 192 2D, 2.5D, and 3D image features of the lesions. Leave-one-out experiments were performed using five different combinations of features from different dimensions: 2D, 3D, 2.5D, 2D+3D, and 2D+3D+2.5D. The experiments were performed ten times for each group. Accuracy, sensitivity and specificity were used to evaluate the performance. Wilcoxon signed-rank tests were applied to compare the classification results from these five different combinations of features. Our results showed that 3D image features generate the best result compared with other combinations of features. This suggests one approach to potentially reducing the dimensionality of the CADx data space and the computational complexity of the system while maintaining diagnostic accuracy.

EXACTRAC x-ray and beam isocenters-what's the difference?

PubMed

Tideman Arp, Dennis; Carl, Jesper

2012-03-01

To evaluate the geometric accuracy of the isocenter of an image-guidance system, as implemented in the exactrac system from brainlab, relative to the linear accelerator radiation isocenter. Subsequently to correct the x-ray isocenter of the exactrac system for any geometric discrepancies between the two isocenters. Five Varian linear accelerators all equipped with electronic imaging devices and exactrac with robotics from brainlab were evaluated. A commercially available Winston-Lutz phantom and an in-house made adjustable base were used in the setup. The electronic portal imaging device of the linear accelerators was used to acquire MV-images at various gantry angles. Stereoscopic pairs of x-ray images were acquired using the exactrac system. The deviation between the position of the external laser isocenter and the exactrac isocenter was evaluated using the commercial software of the exactrac system. In-house produced software was used to analyze the MV-images and evaluate the deviation between the external laser isocenter and the radiation isocenter of the linear accelerator. Subsequently, the deviation between the radiation isocenter and the isocenter of the exactrac system was calculated. A new method of calibrating the isocenter of the exactrac system was applied to reduce the deviations between the radiation isocenter and the exactrac isocenter. To evaluate the geometric accuracy a 3D deviation vector was calculated for each relative isocenter position. The 3D deviation between the external laser isocenter and the isocenter of the exactrac system varied from 0.21 to 0.42 mm. The 3D deviation between the external laser isocenter and the linac radiation isocenter ranged from 0.37 to 0.83 mm. The 3D deviation between the radiation isocenter and the isocenter of the exactrac system ranged from 0.31 to 1.07 mm. Using the new method of calibrating the exactrac isocenter the 3D deviation of one linac was reduced from 0.90 to 0.23 mm. The results were complicated due to routine maintenance of the linac, including laser calibration. It was necessary to repeat the measurements in order to perform the calibration of the exactrac isocenter. The deviations between the linac radiation isocenter and the exactrac isocenter were of an order that may have clinical relevance. An alternative method of calibrating the isocenter of the exactrac system was applied and reduced the deviations between the two isocenters.

Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li-Kr

NASA Astrophysics Data System (ADS)

Kao, Der-you; Withanage, Kushantha; Hahn, Torsten; Batool, Javaria; Kortus, Jens; Jackson, Koblar

2017-10-01

In the Fermi-Löwdin orbital method for implementing self-interaction corrections (FLO-SIC) in density functional theory (DFT), the local orbitals used to make the corrections are generated in a unitary-invariant scheme via the choice of the Fermi orbital descriptors (FODs). These are M positions in 3-d space (for an M-electron system) that can be loosely thought of as classical electron positions. The orbitals that minimize the DFT energy including the SIC are obtained by finding optimal positions for the FODs. In this paper, we present optimized FODs for the atoms from Li-Kr obtained using an unbiased search method and self-consistent FLO-SIC calculations. The FOD arrangements display a clear shell structure that reflects the principal quantum numbers of the orbitals. We describe trends in the FOD arrangements as a function of atomic number. FLO-SIC total energies for the atoms are presented and are shown to be in close agreement with the results of previous SIC calculations that imposed explicit constraints to determine the optimal local orbitals, suggesting that FLO-SIC yields the same solutions for atoms as these computationally demanding earlier methods, without invoking the constraints.

Diagnostic Capability of Peripapillary Retinal Thickness in Glaucoma Using 3D Volume Scans

PubMed Central

Simavli, Huseyin; Que, Christian John; Akduman, Mustafa; Rizzo, Jennifer L.; Tsikata, Edem; de Boer, Johannes F.; Chen, Teresa C.

2015-01-01

Purpose To determine the diagnostic capability of spectral domain optical coherence tomography (SD-OCT) peripapillary retinal thickness (RT) measurements from 3-dimensional (3D) volume scans for primary open angle glaucoma (POAG). Design Cross-sectional study. Methods Setting Institutional Study population 156 patients (89 POAG and 67 normal subjects) Observation procedures One eye of each subject was included. SD-OCT peripapillary RT values from 3D volume scans were calculated for four quadrants of three different sized annuli. Peripapillary retinal nerve fiber layer (RNFL) thickness values were also determined. Main outcome measures Area under the receiver operating characteristic curve (AUROC) values, sensitivity, specificity, positive and negative predictive values, and positive and negative likelihood ratios. Results The top five RT AUROCs for all glaucoma patients and for a subset of early glaucoma patients were for the inferior quadrant of outer circumpapillary annulus of circular grid (OCA) 1 (0.959, 0.939), inferior quadrant of OCA2 (0.945, 0.921), superior quadrant of OCA1 (0.890, 0.811), inferior quadrant of OCA3 (0.887, 0.854), and superior quadrant of OCA2 (0.879, 0.807). Smaller RT annuli OCA1 and OCA2 consistently showed better diagnostic performance than the larger RT annulus OCA3. For both RNFL and RT measurements, best AUROC values were found for inferior RT OCA1 and OCA2, followed by inferior and overall RNFL thickness. Conclusion Peripapillary RT measurements from 3D volume scans showed excellent diagnostic performance for detecting both glaucoma and early glaucoma patients. Peripapillary RT values have the same or better diagnostic capability compared to peripapillary RNFL thickness measurements, while also having fewer algorithm errors. PMID:25498354

Three isomers detected for the whisky lactone: 5-butyl-4-methyl tetrahydrofuran-2-one by Fourier transform microwave spectroscopy and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Kawashima, Yoshiyuki; Katsuragi, Ryusuke; Hirota, Eizi

2017-05-01

The ground-state rotational spectra of the whisky lactone (WL) : 5-butyl-4-methyl tetrahydrofuran-2-one were observed and analyzed by molecular beam Fourier transform microwave spectroscopy combined with quantum chemical calculations. We have detected three stereo-isomers: the trans-TTT form with a methyl CH3 group attached to C(4) in an equatorial position (eq) and a butyl C4H9 group to C(5) in an eq position, for which 110 b-type and 113 a-type transitions were assigned, the cis-TTT form with a CH3 to C(4) in an axial position (ax) and a C4H9 to C(5) in eq, for which 96 a-type, 101 b-type, and 45 c-type transitions were observed, and the cis-GTT form with a CH3 to C(4) in ax and a C4H9 to C(5) in eq, for which 158 a-type, 52 b-type, and 17 c-type transitions were observed, where TTT and GTT denote the conformations about the C(6)sbnd C(5), C(7)sbnd C(6), and C(8)sbnd C(7) bonds, with T and G designating trans and gauche, respectively. The rotational constants thus derived agree with the predictions made by quantum chemical calculations, MP2/6-311++G(d, p) within 1.2%. The trans-TTT form was calculated to be the most stable. The splittings due to internal rotation of the terminal methyl in the butyl group were observed for all the three stereo-isomers and were analyzed by the XIAM program to determine the threefold potential barrier V3 to be 966.4 (25), 978.8 (11), and 1098.7 (48) in cm-1 for the trans-TTT (eq, eq), the cis-TTT (ax, eq), and the cis-GTT (ax, eq) forms, respectively, to be compared with quantum chemically calculated values: 1055, 1055, and 1053 in cm-1.

Electrostatics Explains the Position-Dependent Effect of G⋅U Wobble Base Pairs on the Affinity of RNA Kissing Complexes.

PubMed

Abi-Ghanem, Josephine; Rabin, Clémence; Porrini, Massimiliano; Dausse, Eric; Toulmé, Jean-Jacques; Gabelica, Valérie

2017-10-06

In the RNA realm, non-Watson-Crick base pairs are abundant and can affect both the RNA 3D structure and its function. Here, we investigated the formation of RNA kissing complexes in which the loop-loop interaction is modulated by non-Watson-Crick pairs. Mass spectrometry, surface plasmon resonance, and UV-melting experiments show that the G⋅U wobble base pair favors kissing complex formation only when placed at specific positions. We tried to rationalize this effect by molecular modeling, including molecular mechanics Poisson-Boltzmann surface area (MMPBSA) thermodynamics calculations and PBSA calculations of the electrostatic potential surfaces. Modeling reveals that the G⋅U stabilization is due to a specific electrostatic environment defined by the base pairs of the entire loop-loop region. The loop is not symmetric, and therefore the identity and position of each base pair matters. Predicting and visualizing the electrostatic environment created by a given sequence can help to design specific kissing complexes with high affinity, for potential therapeutic, nanotechnology or analytical applications. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Anti-inflammatory drugs interacting with Zn (II) metal ion based on thiocyanate and azide ligands: synthesis, spectroscopic studies, DFT calculations and antibacterial assays.

PubMed

Chiniforoshan, Hossein; Tabrizi, Leila; Hadizade, Morteza; Sabzalian, Mohammad R; Chermahini, Alireza Najafi; Rezapour, Mehdi

2014-07-15

Zinc (II) complexes with non-steroidal anti-inflammatory drugs (NSAIDs) naproxen (nap) and ibuprofen (ibu) were synthesized in the presence of nitrogen donor ligands (thiocyanate or azide). The complexes were characterized by elemental analysis, FT-IR, (1)H NMR and UV-Vis spectroscopes. The binding modes of the ligands in complexes were established by means of molecular modeling of the complexes, and calculation of their IR, NMR and absorption spectra at DFT (TDDFT)/B3LYP level were studied. The experimental and calculated data verified monodentate binding through the carboxylic oxygen atoms of anti-inflammatory drugs in the zinc complexes. The calculated (1)H, FT-IR and UV-Vis data are in better agreement with the experimental results, and confirm the predicted tetrahedral structures for the Zn (II) complexes. In addition to DFT calculations of complexes, natural bond orbital (NBO) was performed at B3LYP/6-31+G(d,p) level of theory. Biological studies showed the antibacterial activity of zinc complexes against Gram-positive and Gram-negative bacterial strains. Copyright © 2014 Elsevier B.V. All rights reserved.

Depth compensating calculation method of computer-generated holograms using symmetry and similarity of zone plates

NASA Astrophysics Data System (ADS)

Wei, Hui; Gong, Guanghong; Li, Ni

2017-10-01

Computer-generated hologram (CGH) is a promising 3D display technology while it is challenged by heavy computation load and vast memory requirement. To solve these problems, a depth compensating CGH calculation method based on symmetry and similarity of zone plates is proposed and implemented on graphics processing unit (GPU). An improved LUT method is put forward to compute the distances between object points and hologram pixels in the XY direction. The concept of depth compensating factor is defined and used for calculating the holograms of points with different depth positions instead of layer-based methods. The proposed method is suitable for arbitrary sampling objects with lower memory usage and higher computational efficiency compared to other CGH methods. The effectiveness of the proposed method is validated by numerical and optical experiments.

Associations between long chain polyunsaturated fatty acids and cardiovascular lipid risk factors in youth with type 1 diabetes: SEARCH Nutrition Ancillary Study

PubMed Central

Couch, Sarah C.; Crandell, Jamie; King, Irena; Peairs, Abigail; Shah, Amy S; Dolan, Lawrence M; Tooze, Janet; Crume, Tessa; Mayer-Davis, Elizabeth

2017-01-01

Purpose In this longitudinal study we explored the relationships between plasma n-3 and n-6 polyunsaturated fatty acids (PUFAs) and Δ5 and Δ6 desaturase activities (D5D and D6D, respectively) and fasting lipids in youth with type 1 diabetes (T1D). Methods Incident cases of T1D in youth <20 years of age who were seen for a baseline study visit (N=914) and a 1-year follow-up visit (N=416) were included. Fasting blood samples were obtained at each visit and plasma phospholipid n-6 PUFAs were measured, which included linoleic acid (LA), dihomo-γ-linolenic acid (DGLA) and arachidonic acid (AA); n-3 PUFAs included α-linolenic acid (ALA), eicosapentaenoic acid (EPA), and docosahexaenoic acid (DHA). Estimated D5D and D6D were calculated as FA product-to-precursor ratios, where D5D= AA/DGLA and D6D = DGLA/LA. To examine the longitudinal relationships between long chain PUFAs, desaturase activities and fasting plasma lipids in youth with T1D mixed effects models were used for each individual PUFAs, D5D and D6D, adjusted for demographics, clinic site, diabetes duration, insulin regimen, insulin dose/kg, HbA1c, insulin sensitivity score, and body mass index with random effects to account for the repeated measurements. Findings Favorable lipid associations were found between LA and low-density lipoprotein (LDL) cholesterol (β= −0.58, P<0.05); AA, plasma triglycerides (TG) (β= −0.04, P<0.05) and TG/ high-density lipoprotein (HDL)-C ratio (β= −0.04, P<0.05); and D5D, plasma TG (β= −0.2, P<0.05) and TG/HDL-cholesterol ratio (β= −0.23, P<0.05). Findings were mixed for the n-3 PUFAs and DGLA: ALA was positively associated with plasma TG (β= 0.33, P<0.05) and HDL cholesterol (β= 9.86, P<0.05); EPA was positively associated with total cholesterol (β= 8.17, P<0.05), LDL cholesterol (β=5.74, P<0.01) and HDL cholesterol (β= 2.27, P<0.01); and DGLA was positively associated with TG/HDL-cholesterol ratio (β= 0.05, P<0.05) Conclusion Findings suggest that the most abundant PUFA, LA as well as its metabolic bi-product AA, may be important targets for CVD lipid risk factor reduction in youth with T1D. PMID:27836680

Associations between long chain polyunsaturated fatty acids and cardiovascular lipid risk factors in youth with type 1 diabetes: SEARCH Nutrition Ancillary Study.

PubMed

Couch, Sarah C; Crandell, Jamie; King, Irena; Peairs, Abigail; Shah, Amy S; Dolan, Lawrence M; Tooze, Janet; Crume, Tessa; Mayer-Davis, Elizabeth

2017-01-01

In this longitudinal study we explored the relationships between plasma n-3 and n-6 polyunsaturated fatty acids (PUFAs) and Δ5 and Δ6 desaturase activities (D5D and D6D, respectively) and fasting lipids in youth with type 1 diabetes (T1D). Incident cases of T1D in youth <20years of age who were seen for a baseline study visit (N=914) and a 1-year follow-up visit (N=416) were included. Fasting blood samples were obtained at each visit and plasma phospholipid n-6 PUFAs were measured, which included linoleic acid (LA), dihomo-γ-linolenic acid (DGLA) and arachidonic acid (AA); n-3 PUFAs included α-linolenic acid (ALA), eicosapentaenoic acid (EPA), and docosahexaenoic acid (DHA). Estimated D5D and D6D were calculated as FA product-to-precursor ratios, where D5D=AA/DGLA and D6D=DGLA/LA. To examine the longitudinal relationships between long chain PUFAs, desaturase activities and fasting plasma lipids in youth with T1D mixed effects models were used for each individual PUFAs, D5D and D6D, adjusted for demographics, clinic site, diabetes duration, insulin regimen, insulin dose/kg, HbA1c, insulin sensitivity score, and body mass index with random effects to account for the repeated measurements. Favorable lipid associations were found between LA and low-density lipoprotein (LDL) cholesterol (β=-0.58, p<0.05); AA, plasma triglycerides (TG) (β=-0.04, p<0.05) and TG/high-density lipoprotein (HDL)-C ratio (β=-0.04, p<0.05); and D5D, plasma TG (β=-0.2, p<0.05) and TG/HDL-cholesterol ratio (β=-0.23, p<0.05). Findings were mixed for the n-3 PUFAs and DGLA: ALA was positively associated with plasma TG (β=0.33, p<0.05) and HDL cholesterol (β=9.86, p<0.05); EPA was positively associated with total cholesterol (β=8.17, p<0.05), LDL cholesterol (β=5.74, p<0.01) and HDL cholesterol (β=2.27, p<0.01); and DGLA was positively associated with TG/HDL-cholesterol ratio (β=0.05, P<0.05). Findings suggest that the most abundant PUFA, LA as well as its metabolic bi-product AA, may be important targets for CVD lipid risk factor reduction in youth with T1D. Copyright © 2017 Elsevier Inc. All rights reserved.

Target localization of 3D versus 4D cone beam computed tomography in lipiodol-guided stereotactic radiotherapy of hepatocellular carcinomas.

PubMed

Chan, Mark; Chiang, Chi Leung; Lee, Venus; Cheung, Steven; Leung, Ronnie; Wong, Matthew; Lee, Frankle; Blanck, Oliver

2017-01-01

Aim of this study was to comparatively evaluate the accuracy of respiration-correlated (4D) and uncorrelated (3D) cone beam computed tomography (CBCT) in localizing lipiodolized hepatocellular carcinomas during stereotactic body radiotherapy (SBRT). 4D-CBCT scans of eighteen HCCs were acquired during free-breathing SBRT following trans-arterial chemo-embolization (TACE) with lipiodol. Approximately 1320 x-ray projections per 4D-CBCT were collected and phase-sorted into ten bins. A 4D registration workflow was followed to register the reconstructed time-weighted average CBCT with the planning mid-ventilation (MidV) CT by an initial bone registration of the vertebrae and then tissue registration of the lipiodol. For comparison, projections of each 4D-CBCT were combined to synthesize 3D-CBCT without phase-sorting. Using the lipiodolized tumor, uncertainties of the treatment setup estimated from the absolute and relative lipiodol position to bone were analyzed separately for 4D- and 3D-CBCT. Qualitatively, 3D-CBCT showed better lipiodol contrast than 4D-CBCT primarily because of a tenfold increase of projections used for reconstruction. Motion artifact was observed to subside in 4D-CBCT compared to 3D-CBCT. Group mean, systematic and random errors estimated from 4D- and 3D-CBCT agreed to within 1 mm in the cranio-caudal (CC) and 0.5 mm in the anterior-posterior (AP) and left-right (LR) directions. Systematic and random errors are largest in the CC direction, amounting to 4.7 mm and 3.7 mm from 3D-CBCT and 5.6 mm and 3.8 mm from 4D-CBCT, respectively. Safety margin calculated from 3D-CBCT and 4D-CBCT differed by 2.1, 0.1 and 0.0 mm in the CC, AP, and LR directions. 3D-CBCT is an adequate alternative to 4D-CBCT when lipoid is used for localizing HCC during free-breathing SBRT. Similar margins are anticipated with 3D- and 4D-CBCT.

Spatial resolution limits for the isotropic-3D PET detector X’tal cube

NASA Astrophysics Data System (ADS)

Yoshida, Eiji; Tashima, Hideaki; Hirano, Yoshiyuki; Inadama, Naoko; Nishikido, Fumihiko; Murayama, Hideo; Yamaya, Taiga

2013-11-01

Positron emission tomography (PET) has become a popular imaging method in metabolism, neuroscience, and molecular imaging. For dedicated human brain and small animal PET scanners, high spatial resolution is needed to visualize small objects. To improve the spatial resolution, we are developing the X’tal cube, which is our new PET detector to achieve isotropic 3D positioning detectability. We have shown that the X’tal cube can achieve 1 mm3 uniform crystal identification performance with the Anger-type calculation even at the block edges. We plan to develop the X’tal cube with even smaller 3D grids for sub-millimeter crystal identification. In this work, we investigate spatial resolution of a PET scanner based on the X’tal cube using Monte Carlo simulations for predicting resolution performance in smaller 3D grids. For spatial resolution evaluation, a point source emitting 511 keV photons was simulated by GATE for all physical processes involved in emission and interaction of positrons. We simulated two types of animal PET scanners. The first PET scanner had a detector ring 14.6 cm in diameter composed of 18 detectors. The second PET scanner had a detector ring 7.8 cm in diameter composed of 12 detectors. After the GATE simulations, we converted the interacting 3D position information to digitalized positions for realistic segmented crystals. We simulated several X’tal cubes with cubic crystals from (0.5 mm)3 to (2 mm)3 in size. Also, for evaluating the effect of DOI resolution, we simulated several X’tal cubes with crystal thickness from (0.5 mm)3 to (9 mm)3. We showed that sub-millimeter spatial resolution was possible using cubic crystals smaller than (1.0 mm)3 even with the assumed physical processes. Also, the weighted average spatial resolutions of both PET scanners with (0.5 mm)3 cubic crystals were 0.53 mm (14.6 cm ring diameter) and 0.48 mm (7.8 cm ring diameter). For the 7.8 cm ring diameter, spatial resolution with 0.5×0.5×1.0 mm3 crystals was improved 39% relative to the (1 mm)3 cubic crystals. On the other hand, spatial resolution with (0.5 mm)3 cubic crystals was improved 47% relative to the (1 mm)3 cubic crystals. The X’tal cube promises better spatial resolution for the 3D crystal block with isotropic resolution.

Covariance NMR Processing and Analysis for Protein Assignment.

PubMed

Harden, Bradley J; Frueh, Dominique P

2018-01-01

During NMR resonance assignment it is often necessary to relate nuclei to one another indirectly, through their common correlations to other nuclei. Covariance NMR has emerged as a powerful technique to correlate such nuclei without relying on error-prone peak peaking. However, false-positive artifacts in covariance spectra have impeded a general application to proteins. We recently introduced pre- and postprocessing steps to reduce the prevalence of artifacts in covariance spectra, allowing for the calculation of a variety of 4D covariance maps obtained from diverse combinations of pairs of 3D spectra, and we have employed them to assign backbone and sidechain resonances in two large and challenging proteins. In this chapter, we present a detailed protocol describing how to (1) properly prepare existing 3D spectra for covariance, (2) understand and apply our processing script, and (3) navigate and interpret the resulting 4D spectra. We also provide solutions to a number of errors that may occur when using our script, and we offer practical advice when assigning difficult signals. We believe such 4D spectra, and covariance NMR in general, can play an integral role in the assignment of NMR signals.

Theoretical study of the H/D isotope effect on phase transition of hydrogen-bonded organic conductor κ-H3(Cat-EDT-TTF)2.

PubMed

Yamamoto, Kaichi; Kanematsu, Yusuke; Nagashima, Umpei; Ueda, Akira; Mori, Hatsumi; Tachikawa, Masanori

2016-11-02

κ-H 3 (Cat-EDT-TTF) 2 (H-TTF) is a hydrogen-bonded π-electron system which was found to reveal C2/c symmetry at 50-293 K, while its isotopologue, κ-D 3 (Cat-EDT-TTF) 2 (D-TTF), showed the phase transition at 185 K from C2/c to P1[combining macron]. To elucidate the origin of such a difference, we calculated the potential energy curves (PECs) for the hydrogen transfer along the H-bonds in these conductors. We found that both the π-stacking and the hydrogen nuclear quantum effect drastically affected the hydrogen transfer energy. By taking account of both effects, we obtained a symmetric single-well effective PEC for H-TTF, which indicated that the hydrogen was always located at the center of the H-bond. By contrast, the effective PEC of D-TTF was a low-barrier double-well, indicating that the position of the H-bonded deuterium would change according to the temperature. We concluded that the π-stacking and the nuclear quantum effect were the key factors for the appearance of phase transition only in D-TTF.

The inter-arm diastolic blood pressure difference induced by one arm ischemia: a new approach to assess vascular endothelia function.

PubMed

Hu, Weitong; Li, Juxiang; Su, Hai; Wang, Jiwei; Xu, Jinsong; Liu, Yanna; Huang, Ming; Cheng, Xiaoshu

2014-01-01

To evaluate whether inter-arm diastolic blood pressure difference (DBPl-r) induced by one arm ischemia correlates with flow-mediated dilatation (FMD). Bilateral arm BPs were simultaneously measured with two automatic devices and right brachial artery diameter (D) was measured by ultrasound technique in 108 subjects (56 hypertensives and 52 normotensives). Following baseline diameter (D0) and BP measurement, right brachial artery was occluded for 5 minutes. The diameter was measured at 1, 1.5 and 2 min, and bilateral BPs measured at 3, 4 and 5 min after occlusion release. Their averages were recorded as post-D and post-BP, respectively. The difference between post-D and D0 (ΔD) was calculated as the percentage increase of artery diameter (ΔD/D0). The BP difference between left and right arms was calculated as BPl-r, and the difference of post- BPl-r and baseline BPl-r was recorded as the net change of BPl-r (ΔBPl-r). At baseline, bilateral SBPs and DBPs were similar. Right arm ischemia induced significant DBP decline only in the right arm (68.8±12.7 vs 72.6±12.0 mmHg, P<0.05), which led to an increase of ΔDBPl-r (4.00±3.75 vs 0.78±4.47 mmHg, P<0.05). A positive correlation was seen between ΔD/D0 and ΔDBPl-r (r = 0.744, p<0.001). Furthermore, the correlation between age and ΔDBPl-r (r = -0.358, P<0.01) was similar to that between age and D/D0 (r = -0.398, P<0.01). Meanwhile, both ΔDBPl-r and ΔD/D0 were significantly lower in hypertensive patients than in normotensive patients. The inter-arm DBP difference induced by one arm ischemia may be a potential index for clinical evaluation of vascular endothelial function.

Generalized method calculating the effective diffusion coefficient in periodic channels.

PubMed

Kalinay, Pavol

2015-01-07

The method calculating the effective diffusion coefficient in an arbitrary periodic two-dimensional channel, presented in our previous paper [P. Kalinay, J. Chem. Phys. 141, 144101 (2014)], is generalized to 3D channels of cylindrical symmetry, as well as to 2D or 3D channels with particles driven by a constant longitudinal external driving force. The next possible extensions are also indicated. The former calculation was based on calculus in the complex plane, suitable for the stationary diffusion in 2D domains. The method is reformulated here using standard tools of functional analysis, enabling the generalization.

A Comparison of the Behavior of Functional/Basis Set Combinations for Hydrogen-Bonding in the Water Dimer with Emphasis on Basis Set Superposition Error

PubMed Central

Plumley, Joshua A.; Dannenberg, J. J.

2011-01-01

We evaluate the performance of nine functionals (B3LYP, M05, M05-2X, M06, M06-2X, B2PLYP, B2PLYPD, X3LYP, B97D and MPWB1K) in combination with 16 basis sets ranging in complexity from 6-31G(d) to aug-cc-pV5Z for the calculation of the H-bonded water dimer with the goal of defining which combinations of functionals and basis sets provide a combination of economy and accuracy for H-bonded systems. We have compared the results to the best non-DFT molecular orbital calculations and to experimental results. Several of the smaller basis sets lead to qualitatively incorrect geometries when optimized on a normal potential energy surface (PES). This problem disappears when the optimization is performed on a counterpoise corrected PES. The calculated ΔE's with the largest basis sets vary from -4.42 (B97D) to -5.19 (B2PLYPD) kcal/mol for the different functionals. Small basis sets generally predict stronger interactions than the large ones. We found that, due to error compensation, the smaller basis sets gave the best results (in comparison to experimental and high level non-DFT MO calculations) when combined with a functional that predicts a weak interaction with the largest basis set. Since many applications are complex systems and require economical calculations, we suggest the following functional/basis set combinations in order of increasing complexity and cost: 1) D95(d,p) with B3LYP, B97D, M06 or MPWB1k; 2) 6-311G(d,p) with B3LYP; 3) D95++(d,p) with B3LYP, B97D or MPWB1K; 4)6-311++G(d,p) with B3LYP or B97D; and 5) aug-cc-pVDZ with M05-2X, M06-2X or X3LYP. PMID:21328398

A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error.

PubMed

Plumley, Joshua A; Dannenberg, J J

2011-06-01

We evaluate the performance of ten functionals (B3LYP, M05, M05-2X, M06, M06-2X, B2PLYP, B2PLYPD, X3LYP, B97D, and MPWB1K) in combination with 16 basis sets ranging in complexity from 6-31G(d) to aug-cc-pV5Z for the calculation of the H-bonded water dimer with the goal of defining which combinations of functionals and basis sets provide a combination of economy and accuracy for H-bonded systems. We have compared the results to the best non-density functional theory (non-DFT) molecular orbital (MO) calculations and to experimental results. Several of the smaller basis sets lead to qualitatively incorrect geometries when optimized on a normal potential energy surface (PES). This problem disappears when the optimization is performed on a counterpoise (CP) corrected PES. The calculated interaction energies (ΔEs) with the largest basis sets vary from -4.42 (B97D) to -5.19 (B2PLYPD) kcal/mol for the different functionals. Small basis sets generally predict stronger interactions than the large ones. We found that, because of error compensation, the smaller basis sets gave the best results (in comparison to experimental and high-level non-DFT MO calculations) when combined with a functional that predicts a weak interaction with the largest basis set. As many applications are complex systems and require economical calculations, we suggest the following functional/basis set combinations in order of increasing complexity and cost: (1) D95(d,p) with B3LYP, B97D, M06, or MPWB1k; (2) 6-311G(d,p) with B3LYP; (3) D95++(d,p) with B3LYP, B97D, or MPWB1K; (4) 6-311++G(d,p) with B3LYP or B97D; and (5) aug-cc-pVDZ with M05-2X, M06-2X, or X3LYP. Copyright © 2011 Wiley Periodicals, Inc.

Improved Regional Seismic Event Locations Using 3-D Velocity Models

DTIC Science & Technology

1999-12-15

regional velocity model to estimate event hypocenters. Travel times for the regional phases are calculated using a sophisticated eikonal finite...can greatly improve estimates of event locations. Our algorithm calculates travel times using a finite difference approximation of the eikonal ...such as IASP91 or J-B. 3-D velocity models require more sophisticated travel time modeling routines; thus, we use a 3-D eikonal equation solver

Zinc finger protein binding to DNA: an energy perspective using molecular dynamics simulation and free energy calculations on mutants of both zinc finger domains and their specific DNA bases.

PubMed

Hamed, Mazen Y; Arya, Gaurav

2016-05-01

Energy calculations based on MM-GBSA were employed to study various zinc finger protein (ZF) motifs binding to DNA. Mutants of both the DNA bound to their specific amino acids were studied. Calculated energies gave evidence for a relationship between binding energy and affinity of ZF motifs to their sites on DNA. ΔG values were -15.82(12), -3.66(12), and -12.14(11.6) kcal/mol for finger one, finger two, and finger three, respectively. The mutations in the DNA bases reduced the value of the negative energies of binding (maximum value for ΔΔG = 42Kcal/mol for F1 when GCG mutated to GGG, and ΔΔG = 22 kcal/mol for F2, the loss in total energy of binding originated in the loss in electrostatic energies upon mutation (r = .98). The mutations in key amino acids in the ZF motif in positions-1, 2, 3, and 6 showed reduced binding energies to DNA with correlation coefficients between total free energy and electrostatic was .99 and with Van der Waal was .93. Results agree with experimentally found selectivity which showed that Arginine in position-1 is specific to G, while Aspartic acid (D) in position 2 plays a complicated role in binding. There is a correlation between the MD calculated free energies of binding and those obtained experimentally for prepared ZF motifs bound to triplet bases in other reports (), our results may help in the design of ZF motifs based on the established recognition codes based on energies and contributing energies to the total energy.

Digital Image Correlation of 2D X-ray Powder Diffraction Data for Lattice Strain Evaluation

PubMed Central

Zhang, Hongjia; Sui, Tan; Daisenberger, Dominik; Fong, Kai Soon

2018-01-01

High energy 2D X-ray powder diffraction experiments are widely used for lattice strain measurement. The 2D to 1D conversion of diffraction patterns is a necessary step used to prepare the data for full pattern refinement, but is inefficient when only peak centre position information is required for lattice strain evaluation. The multi-step conversion process is likely to lead to increased errors associated with the ‘caking’ (radial binning) or fitting procedures. A new method is proposed here that relies on direct Digital Image Correlation analysis of 2D X-ray powder diffraction patterns (XRD-DIC, for short). As an example of using XRD-DIC, residual strain values along the central line in a Mg AZ31B alloy bar after 3-point bending are calculated by using both XRD-DIC and the conventional ‘caking’ with fitting procedures. Comparison of the results for strain values in different azimuthal angles demonstrates excellent agreement between the two methods. The principal strains and directions are calculated using multiple direction strain data, leading to full in-plane strain evaluation. It is therefore concluded that XRD-DIC provides a reliable and robust method for strain evaluation from 2D powder diffraction data. The XRD-DIC approach simplifies the analysis process by skipping 2D to 1D conversion, and opens new possibilities for robust 2D powder diffraction data analysis for full in-plane strain evaluation. PMID:29543728

Validation of a Pressed Pentolite Donor for the Large Scale Gap Test (LGST) at DSTO

DTIC Science & Technology

2013-03-01

20.5 a based on dent depth measurement and referenced to RT 60/40 3.1.3 Modelling Data The VoD and PCJ were calculated using CHEETAH 4.0...compositions as well as ideal explosives. It should be noted that CHEETAH assumes the charge is of infinite length as it can not model size effects. It can...calculated from CHEETAH 4.0 and Experimental data Donor Origin Density (g.cm-3) Calculated PCJ (GPa) Experimental P (GPa) Calculated VoD (m.s-1

Evaluating the electronic structure of formal Ln II ions in Ln II(C 5H 4SiMe 3) 3 1– using XANES spectroscopy and DFT calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fieser, Megan E.; Ferrier, Maryline Ghislaine; Su, Jing

Here, the isolation of [K(2.2.2-cryptand)][Ln(C 5H 4SiMe 3) 3], formally containing LnII, for all lanthanides (excluding Pm) was surprising given that +2 oxidation states are typically regarded as inaccessible for most 4f-elements. Herein, X-ray absorption near-edge spectroscopy (XANES), ground-state density functional theory (DFT), and transition dipole moment calculations are used to investigate the possibility that Ln(C 5H 4SiMe 3) 3 1– (Ln = Pr, Nd, Sm, Gd, Tb, Dy, Y, Ho, Er, Tm, Yb and Lu) compounds represented molecular Ln II complexes. Results from the ground-state DFT calculations were supported by additional calculations that utilized complete-active-space multi-configuration approach with second-ordermore » perturbation theoretical correction (CASPT2). Through comparisons with standards, Ln(C 5H 4SiMe 3) 3 1– (Ln = Sm, Tm, Yb, Lu, Y) are determined to contain 4f 6 5d 0 (Sm II), 4f 13 5d 0 (Tm II), 4f 14 5d 0 (Yb II), 4f 14 5d 1 (Lu II), and 4d 1 (Y II) electronic configurations. Additionally, our results suggest that Ln(C 5H 4SiMe 3) 3 1– (Ln = Pr, Nd, Gd, Tb, Dy, Ho, and Er) also contain Ln II ions, but with 4f n 5d 1 configurations (not 4f n +1 5d 0). In these 4f n 5d 1 complexes, the C 3h-symmetric ligand environment provides a highly shielded 5d-orbital of a' symmetry that made the 4f n 5d 1 electronic configurations lower in energy than the more typical 4f n+1 5d 0 configuration.« less

Evaluating the electronic structure of formal Ln II ions in Ln II(C 5H 4SiMe 3) 3 1– using XANES spectroscopy and DFT calculations

DOE PAGES

Fieser, Megan E.; Ferrier, Maryline Ghislaine; Su, Jing; ...

2017-06-30

Here, the isolation of [K(2.2.2-cryptand)][Ln(C 5H 4SiMe 3) 3], formally containing LnII, for all lanthanides (excluding Pm) was surprising given that +2 oxidation states are typically regarded as inaccessible for most 4f-elements. Herein, X-ray absorption near-edge spectroscopy (XANES), ground-state density functional theory (DFT), and transition dipole moment calculations are used to investigate the possibility that Ln(C 5H 4SiMe 3) 3 1– (Ln = Pr, Nd, Sm, Gd, Tb, Dy, Y, Ho, Er, Tm, Yb and Lu) compounds represented molecular Ln II complexes. Results from the ground-state DFT calculations were supported by additional calculations that utilized complete-active-space multi-configuration approach with second-ordermore » perturbation theoretical correction (CASPT2). Through comparisons with standards, Ln(C 5H 4SiMe 3) 3 1– (Ln = Sm, Tm, Yb, Lu, Y) are determined to contain 4f 6 5d 0 (Sm II), 4f 13 5d 0 (Tm II), 4f 14 5d 0 (Yb II), 4f 14 5d 1 (Lu II), and 4d 1 (Y II) electronic configurations. Additionally, our results suggest that Ln(C 5H 4SiMe 3) 3 1– (Ln = Pr, Nd, Gd, Tb, Dy, Ho, and Er) also contain Ln II ions, but with 4f n 5d 1 configurations (not 4f n +1 5d 0). In these 4f n 5d 1 complexes, the C 3h-symmetric ligand environment provides a highly shielded 5d-orbital of a' symmetry that made the 4f n 5d 1 electronic configurations lower in energy than the more typical 4f n+1 5d 0 configuration.« less

On the upper bound of the thermodynamic stability of fullerenes from small to giant

NASA Astrophysics Data System (ADS)

Pankratyev, Evgeniy Yu; Khatymov, Rustem V.; Sabirov, Denis Sh; Yuldashev, Arthur V.

2018-07-01

From the large variety of C20sbnd C720 fullerenes, the energetically most stable isomers were chosen and studied within the PBE/3ζ quantum-chemical approximation. A phenomenological model of the dependence of the standard enthalpy of formation and entropy of the selected isomers on the number of the carbon atoms is developed. From the analysis of the constants of the phenomenological model, it follows that the C60, C70, C180, and C1500 molecules hold a prominent position among the hypothetical and/or experimentally discovered fullerenes. For the selected energy-stable isomers, the values of the singlet-triplet splitting were calculated. The ground state of the C260sbnd C3, C320sbnd D3d and C500sbnd D3d molecules were found to be of triplet multiplicity that may indicate their low kinetic stability and/or possibility of existence in the derivatized forms. In view of the lack of relevant experimental thermodynamic data on fullerenes, the obtained in this work approximation dependences, expressed in a simple analytical form, may provide useful tool for fast assessing the energetic characteristics of fullerenes, as well as for prediction of those undiscovered yet.

Model-based measurement of food portion size for image-based dietary assessment using 3D/2D registration

PubMed Central

Chen, Hsin-Chen; Jia, Wenyan; Yue, Yaofeng; Li, Zhaoxin; Sun, Yung-Nien; Fernstrom, John D.; Sun, Mingui

2013-01-01

Dietary assessment is important in health maintenance and intervention in many chronic conditions, such as obesity, diabetes, and cardiovascular disease. However, there is currently a lack of convenient methods for measuring the volume of food (portion size) in real-life settings. We present a computational method to estimate food volume from a single photographical image of food contained in a typical dining plate. First, we calculate the food location with respect to a 3D camera coordinate system using the plate as a scale reference. Then, the food is segmented automatically from the background in the image. Adaptive thresholding and snake modeling are implemented based on several image features, such as color contrast, regional color homogeneity and curve bending degree. Next, a 3D model representing the general shape of the food (e.g., a cylinder, a sphere, etc.) is selected from a pre-constructed shape model library. The position, orientation and scale of the selected shape model are determined by registering the projected 3D model and the food contour in the image, where the properties of the reference are used as constraints. Experimental results using various realistically shaped foods with known volumes demonstrated satisfactory performance of our image based food volume measurement method even if the 3D geometric surface of the food is not completely represented in the input image. PMID:24223474

Model-based measurement of food portion size for image-based dietary assessment using 3D/2D registration

NASA Astrophysics Data System (ADS)

Chen, Hsin-Chen; Jia, Wenyan; Yue, Yaofeng; Li, Zhaoxin; Sun, Yung-Nien; Fernstrom, John D.; Sun, Mingui

2013-10-01

Dietary assessment is important in health maintenance and intervention in many chronic conditions, such as obesity, diabetes and cardiovascular disease. However, there is currently a lack of convenient methods for measuring the volume of food (portion size) in real-life settings. We present a computational method to estimate food volume from a single photographic image of food contained on a typical dining plate. First, we calculate the food location with respect to a 3D camera coordinate system using the plate as a scale reference. Then, the food is segmented automatically from the background in the image. Adaptive thresholding and snake modeling are implemented based on several image features, such as color contrast, regional color homogeneity and curve bending degree. Next, a 3D model representing the general shape of the food (e.g., a cylinder, a sphere, etc) is selected from a pre-constructed shape model library. The position, orientation and scale of the selected shape model are determined by registering the projected 3D model and the food contour in the image, where the properties of the reference are used as constraints. Experimental results using various realistically shaped foods with known volumes demonstrated satisfactory performance of our image-based food volume measurement method even if the 3D geometric surface of the food is not completely represented in the input image.

Analysis of RDSS positioning accuracy based on RNSS wide area differential technique

NASA Astrophysics Data System (ADS)

Xing, Nan; Su, RanRan; Zhou, JianHua; Hu, XiaoGong; Gong, XiuQiang; Liu, Li; He, Feng; Guo, Rui; Ren, Hui; Hu, GuangMing; Zhang, Lei

2013-10-01

The BeiDou Navigation Satellite System (BDS) provides Radio Navigation Service System (RNSS) as well as Radio Determination Service System (RDSS). RDSS users can obtain positioning by responding the Master Control Center (MCC) inquiries to signal transmitted via GEO satellite transponder. The positioning result can be calculated with elevation constraint by MCC. The primary error sources affecting the RDSS positioning accuracy are the RDSS signal transceiver delay, atmospheric trans-mission delay and GEO satellite position error. During GEO orbit maneuver, poor orbit forecast accuracy significantly impacts RDSS services. A real-time 3-D orbital correction method based on wide-area differential technique is raised to correct the orbital error. Results from the observation shows that the method can successfully improve positioning precision during orbital maneuver, independent from the RDSS reference station. This improvement can reach 50% in maximum. Accurate calibration of the RDSS signal transceiver delay precision and digital elevation map may have a critical role in high precise RDSS positioning services.

Comparison of full 3-D, thin-film 3-D, and thin-film plate analyses of a postbuckled embedded delamination

NASA Technical Reports Server (NTRS)

Whitcomb, John D.

1989-01-01

Strain-energy release rates are often used to predict when delamination growth will occur in laminates under compression. Because of the inherently high computational cost of performing such analyses, less rigorous analyses such as thin-film plate analysis were used. The assumptions imposed by plate theory restrict the analysis to the calculation of total strain energy, G(sub t). The objective is to determine the accuracy of thin-film plate analysis by comparing the distribution of G(sub t) calculated using fully three dimensional (3D), thin-film 3D, and thin-film plate analyses. Thin-film 3D analysis is the same as thin-film plate analysis, except 3D analysis is used to model the sublaminate. The 3D stress analyses were performed using the finite element program NONLIN3D. The plate analysis results were obtained from published data, which used STAGS. Strain-energy release rates were calculated using variations of the virtual crack closure technique. The results demonstrate that thin-film plate analysis can predict the distribution of G(sub t) quite well, at least for the configurations considered. Also, these results verify the accuracy of the strain-energy release rate procedure for plate analysis.

CFL3D, FUN3d, and NSU3D Contributions to the Fifth Drag Prediction Workshop

NASA Technical Reports Server (NTRS)

Park, Michael A.; Laflin, Kelly R.; Chaffin, Mark S.; Powell, Nicholas; Levy, David W.

2013-01-01

Results presented at the Fifth Drag Prediction Workshop using CFL3D, FUN3D, and NSU3D are described. These are calculations on the workshop provided grids and drag adapted grids. The NSU3D results have been updated to reflect an improvement to skin friction calculation on skewed grids. FUN3D results generated after the workshop are included for custom participant generated grids and a grid from a previous workshop. Uniform grid refinement at the design condition shows a tight grouping in calculated drag, where the variation in the pressure component of drag is larger than the skin friction component. At this design condition, A fine-grid drag value was predicted with a smaller drag adjoint adapted grid via tetrahedral adaption to a metric and mixed-element subdivision. The buffet study produced larger variation than the design case, which is attributed to large differences in the predicted side-of-body separation extent. Various modeling and discretization approaches had a strong impact on predicted side-of-body separation. This large wing root separation bubble was not observed in wind tunnel tests indicating that more work is necessary in modeling wing root juncture flows to predict experiments.

The influence of constitutive law choice used to characterise atherosclerotic tissue material properties on computing stress values in human carotid plaques.

PubMed

Teng, Zhongzhao; Yuan, Jianmin; Feng, Jiaxuan; Zhang, Yongxue; Brown, Adam J; Wang, Shuo; Lu, Qingsheng; Gillard, Jonathan H

2015-11-05

Calculating high stress concentration within carotid atherosclerotic plaques has been shown to be complementary to anatomical features in assessing vulnerability. Reliability of stress calculation may depend on the constitutive laws/strain energy density functions (SEDFs) used to characterize tissue material properties. Different SEDFs, including neo-Hookean, one-/two-term Ogden, Yeoh, 5-parameter Mooney-Rivlin, Demiray and modified Mooney-Rivlin, have been used to describe atherosclerotic tissue behavior. However, the capacity of SEDFs to fit experimental data and the difference in the stress calculation remains unexplored. In this study, seven SEDFs were used to fit the stress-stretch data points of media, fibrous cap, lipid and intraplaque hemorrhage/thrombus obtained from 21 human carotid plaques. Semi-analytic solution, 2D structure-only and 3D fully coupled fluid-structure interaction (FSI) analyses were used to quantify stress using different SEDFs and the related material stability examined. Results show that, except for neo-Hookean, all other six SEDFs fitted the experimental points well, with vessel stress distribution in the circumferential and radial directions being similar. 2D structural-only analysis was successful for all seven SEDFs, but 3D FSI were only possible with neo-Hookean, Demiray and modified Mooney-Rivlin models. Stresses calculated using Demiray and modified Mooney-Rivlin models were nearly identical. Further analyses indicated that the energy contours of one-/two-term Ogden and 5-parameter Mooney-Rivlin models were not strictly convex and the material stability indictors under homogeneous deformations were not always positive. In conclusion, considering the capacity in characterizing material properties and stabilities, Demiray and modified Mooney-Rivlin SEDF appear practical choices for mechanical analyses to predict the critical mechanical conditions within carotid atherosclerotic plaques. Copyright © 2015 The Authors. Published by Elsevier Ltd.. All rights reserved.

Structure and vibrational analysis of methyl 3-amino-2-butenoate.

PubMed

Berenji, Ali Reza; Tayyari, Sayyed Faramarz; Rahimizadeh, Mohammad; Eshghi, Hossein; Vakili, Mohammad; Shiri, Ali

2013-02-01

The molecular structure and vibrational spectra of methyl 3-(amino)-2-butenoate (MAB) and its deuterated analogous, D(3)MAB, were investigated using density functional theory (DFT) calculations. The geometrical parameters and harmonic vibrational wavenumbers of MAB and D(3)MAB were obtained at the B3LYP/6-311++G(d,p) level. The calculated vibrational wavenumbers were compared with the corresponding experimental results. The assignment of the IR and Raman spectra of MAB and D(3)MAB was facilitated by calculating the anharmonic wavenumbers at the B3LYP/6-311G(d,p) level as well as recording and calculating the MAB spectra in CCl(4) solution. The assigned normal modes were compared with a similar molecule, 4-amino-3-penten-2-one (APO). The theoretical results were in good agreement with the experimental data. All theoretical and experimental results indicate that substitution of a methyl group with a methoxy group considerably weakens the intramolecular hydrogen bond and reduces the π-electron delocalization in the chelated ring system. The IR spectra also indicate that in the solid state, MAB is not only engaged in an intramolecular hydrogen bond, but also forms an intermolecular hydrogen bond. However, the intermolecular hydrogen bond will be removed in dilute CCl(4) solution. Copyright © 2012 Elsevier B.V. All rights reserved.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Abou El-Maaref, A., E-mail: aahmh@hotmail.com; Allam, S.H.; El-Sherbini, Th.M.

The energy levels, oscillator strengths, line strengths, and transition probabilities for transitions among the terms belonging to the 3s{sup 2}3p{sup 2}, 3s3p{sup 3}, 3s{sup 2}3p3d, 3s{sup 2}3p4s, 3s{sup 2}3p4p and 3s{sup 2}3p4d configurations of silicon-like ions (Zn XVII, Ga XVIII, Ge XIX, and As XX) have been calculated using the configuration-interaction code CIV3. The calculations have been carried out in the intermediate coupling scheme using the Breit–Pauli Hamiltonian. The present calculations have been compared with the available experimental data and other theoretical calculations. Most of our calculations of energy levels and oscillator strengths (in length form) show good agreement withmore » both experimental and theoretical data. Lifetimes of the excited levels have also been calculated. -- Highlights: •We have calculated the fine-structure energy levels of Si-like Zn, Ga, Ge and As. •The calculations are performed using the configuration interaction method (CIV3). •We have calculated the oscillator strengths, line strengths and transition rates. •The wavelengths of the transitions are listed in this article. •We also have made comparisons between our data and other calculations.« less

Accessing 3D Location of Standing Pelvis: Relative Position of Sacral Plateau and Acetabular Cavities versus Pelvis

PubMed Central

Berthonnaud, E.; Hilmi, R.; Dimnet, J.

2012-01-01

The goal of this paper is to access to pelvis position and morphology in standing posture and to determine the relative locations of their articular surfaces. This is obtained from coupling biplanar radiography and bone modeling. The technique involves different successive steps. Punctual landmarks are first reconstructed, in space, from their projected images, identified on two orthogonal standing X-rays. Geometric models, of global pelvis and articular surfaces, are determined from punctual landmarks. The global pelvis is represented as a triangle of summits: the two femoral head centers and the sacral plateau center. The two acetabular cavities are modeled as hemispheres. The anterior sacral plateau edge is represented by an hemi-ellipsis. The modeled articular surfaces are projected on each X-ray. Their optimal location is obtained when the projected contours of their models best fit real outlines identified from landmark images. Linear and angular parameters characterizing the position of global pelvis and articular surfaces are calculated from the corresponding sets of axis. Relative positions of sacral plateau, and acetabular cavities, are then calculated. Two hundred standing pelvis, of subjects and scoliotic patients, have been studied. Examples are presented. They focus upon pelvis orientations, relative positions of articular surfaces, and pelvis asymmetries. PMID:22567279

Energy Levels and Oscillator Strengths for Allowed Transitions in S III

NASA Technical Reports Server (NTRS)

Tayal, S. S.

1995-01-01

We have calculated energy levels and oscillator strengths for dipole-allowed transitions between the terms belonging to the 3s(sup 2)3p(sup 2), 3s3p(sup 3), 3S(sup 2)3p3d, 3S(sup 2)3p4s, 3S(sup 2)3p4p and 3s(sup 2)3p4d configurations of S iii in the LS-coupling scheme. We used flexible radial functions and included a large number of configurations in the configuration-interaction expansions to ensure convergence. The calculated energy levels are in close agreement with the recent laboratory measurement. The present oscillator strengths are compared with other calculations and experiments and most of the existing discrepancies between the available calculations are resolved.

Frontal D2/3 Receptor Availability in Schizophrenia Patients Before and After Their First Antipsychotic Treatment: Relation to Cognitive Functions and Psychopathology.

PubMed

Nørbak-Emig, Henrik; Ebdrup, Bjørn H; Fagerlund, Birgitte; Svarer, Claus; Rasmussen, Hans; Friberg, Lars; Allerup, Peter N; Rostrup, Egill; Pinborg, Lars H; Glenthøj, Birte Y

2016-05-01

We have previously reported associations between frontal D2/3 receptor binding potential positive symptoms and cognitive deficits in antipsychotic-naïve schizophrenia patients. Here, we examined the effect of dopamine D2/3 receptor blockade on cognition. Additionally, we explored the relation between frontal D2/3 receptor availability and treatment effect on positive symptoms. Twenty-five antipsychotic-naïve first-episode schizophrenia patients were examined with the Positive and Negative Syndrome Scale, tested with the cognitive test battery Cambridge Neuropsychological Test Automated Battery, scanned with single-photon emission computerized tomography using the dopamine D2/3 receptor ligand [(123)I]epidepride, and scanned with MRI. After 3 months of treatment with either risperidone (n=13) or zuclopenthixol (n=9), 22 patients were reexamined. Blockade of extrastriatal dopamine D2/3 receptors was correlated with decreased attentional focus (r = -0.615, P=.003) and planning time (r = -0.436, P=.048). Moreover, baseline frontal dopamine D2/3 binding potential and positive symptom reduction correlated positively (D2/3 receptor binding potential left frontal cortex rho = 0.56, P=.003; D2/3 receptor binding potential right frontal cortex rho = 0.48, P=.016). Our data support the hypothesis of a negative influence of D2/3 receptor blockade on specific cognitive functions in schizophrenia. This is highly clinically relevant given the well-established association between severity of cognitive disturbances and a poor functional outcome in schizophrenia. Additionally, the findings support associations between frontal D2/3 receptor binding potential at baseline and the effect of antipsychotic treatment on positive symptoms. © The Author 2016. Published by Oxford University Press on behalf of CINP.

Programmable Calculator Use in Undergraduate Dynamics, Vibrations, and Elementary Structures Courses.

ERIC Educational Resources Information Center

Cutchins, M. A.

1982-01-01

Presents programmable calculator solutions to selected problems, including area moments of inertia and principal values, the 2-D principal stress problem, C.G. and pitch inertia computations, 3-D eigenvalue problems, 3 DOF vibrations, and a complex flutter determinant. (SK)

The Unevenness and Non-orthogonal State of Distribution of Corneal Thickness and the Influence on Correction of Myopic Astigmatism by LASEK.

PubMed

Wang, Shulin; Wang, Xin; Liu, Mingna; Wang, Haiying; Li, Jing; Shi, Weiyun

2015-09-01

To observe and calculate the unevenness and the non-orthogonal state of distribution of corneal thickness and the relationship between them using Pentacam and to investigate the influence of unevenness and the non-orthogonal state on correction of myopic astigmatism by laser subepithelial keratomileusis (LASEK). 230 eyes with myopic astigmatism treated with LASEK were divided into two groups: 114 eyes as the low astigmatism group (-0.25 to -0.75 DC) and 116 eyes as the midrange-high astigmatism group (-1.00 to -4.50 DC). With the help of the diagram of keratoconus evaluation program of the Pentacam, the D 3.0 and D 6.5 were calculated for the index of distribution of unevenness of the corneal thickness, and the absolute value of the angle between the maximum and minimum progression-index orientation (M 90) for the index of non-orthogonal states. The correction of myopic astigmatism by LASEK was based on standard vector analysis and power vector analysis. The follow-up period was for 3 months. The preoperative M 90 was 22.14° ± 20.87°, D 6.5 was 58.66 ± 21.32 μm, and D 3.0 was 16.11 ± 4.28 μm for the 230 eyes that were tested. The D 6.5 of low astigmatism group (55.62 ± 20.81) μm was significantly lower than that of midrange-high astigmatism group (61.65 ± 21.48) μm (P < 0.05). Of the 230 eyes, the M 90 was positively correlated with D 6.5 (r = 0.37, P < 0.001), and D 6.5 was positively correlated with D 3.0 (r = 0.56, P < 0.001). 3 months postoperatively, the absolute error vector (|EV|) of low astigmatism group (0.46 ± 0.34) was significantly lower than that of midrange-high astigmatism group (0.53 ± 0.29) (P < 0.01). The error of magnitude of low astigmatism group (-0.10 ± 0.31) was significantly lower than that of midrange-high astigmatism group (0.08 ± 0.41) (P < 0.001). The absolute error of angle (|EA|) of low astigmatism group (26.10 ± 27.24) was significantly higher than that of midrange-high astigmatism group (9.99 ± 17.32) (P < 0.001). The correction ratio of low astigmatism group (1.45 ± 1.21) was significantly higher than that of midrange-high astigmatism group (0.94 ± 0.33) (P < 0.01). The error ratio (ER) of low astigmatism group (1.34 ± 1.40) was significantly higher than that of midrange-high astigmatism group (0.42 ± 0.27) (P < 0.001). In low astigmatism group, M 90 was positively correlated with |EV| (r = 0.30, P < 0.001). In midrange-high astigmatism group, M 90 was positively correlated with ER (r = 0.31, P < 0.001) and D 6.5 was positively correlated with |EV| and B, respectively (r = 0.34, 0.33, P < 0.001). The relationship between unevenness and non-orthogonal state of distribution of corneal thickness could influence the correction of astigmatism by LASEK. Therefore, more attention should be paid to the correction of midrange-high astigmatism group by excimer surgery.

Meshless deformable models for 3D cardiac motion and strain analysis from tagged MRI.

PubMed

Wang, Xiaoxu; Chen, Ting; Zhang, Shaoting; Schaerer, Joël; Qian, Zhen; Huh, Suejung; Metaxas, Dimitris; Axel, Leon

2015-01-01

Tagged magnetic resonance imaging (TMRI) provides a direct and noninvasive way to visualize the in-wall deformation of the myocardium. Due to the through-plane motion, the tracking of 3D trajectories of the material points and the computation of 3D strain field call for the necessity of building 3D cardiac deformable models. The intersections of three stacks of orthogonal tagging planes are material points in the myocardium. With these intersections as control points, 3D motion can be reconstructed with a novel meshless deformable model (MDM). Volumetric MDMs describe an object as point cloud inside the object boundary and the coordinate of each point can be written in parametric functions. A generic heart mesh is registered on the TMRI with polar decomposition. A 3D MDM is generated and deformed with MR image tagging lines. Volumetric MDMs are deformed by calculating the dynamics function and minimizing the local Laplacian coordinates. The similarity transformation of each point is computed by assuming its neighboring points are making the same transformation. The deformation is computed iteratively until the control points match the target positions in the consecutive image frame. The 3D strain field is computed from the 3D displacement field with moving least squares. We demonstrate that MDMs outperformed the finite element method and the spline method with a numerical phantom. Meshless deformable models can track the trajectory of any material point in the myocardium and compute the 3D strain field of any particular area. The experimental results on in vivo healthy and patient heart MRI show that the MDM can fully recover the myocardium motion in three dimensions. Copyright © 2014. Published by Elsevier Inc.

Meshless deformable models for 3D cardiac motion and strain analysis from tagged MRI

PubMed Central

Wang, Xiaoxu; Chen, Ting; Zhang, Shaoting; Schaerer, Joël; Qian, Zhen; Huh, Suejung; Metaxas, Dimitris; Axel, Leon

2016-01-01

Tagged magnetic resonance imaging (TMRI) provides a direct and noninvasive way to visualize the in-wall deformation of the myocardium. Due to the through-plane motion, the tracking of 3D trajectories of the material points and the computation of 3D strain field call for the necessity of building 3D cardiac deformable models. The intersections of three stacks of orthogonal tagging planes are material points in the myocardium. With these intersections as control points, 3D motion can be reconstructed with a novel meshless deformable model (MDM). Volumetric MDMs describe an object as point cloud inside the object boundary and the coordinate of each point can be written in parametric functions. A generic heart mesh is registered on the TMRI with polar decomposition. A 3D MDM is generated and deformed with MR image tagging lines. Volumetric MDMs are deformed by calculating the dynamics function and minimizing the local Laplacian coordinates. The similarity transformation of each point is computed by assuming its neighboring points are making the same transformation. The deformation is computed iteratively until the control points match the target positions in the consecutive image frame. The 3D strain field is computed from the 3D displacement field with moving least squares. We demonstrate that MDMs outperformed the finite element method and the spline method with a numerical phantom. Meshless deformable models can track the trajectory of any material point in the myocardium and compute the 3D strain field of any particular area. The experimental results on in vivo healthy and patient heart MRI show that the MDM can fully recover the myocardium motion in three dimensions. PMID:25157446

Effect of lysine to arginine mutagenesis in the V3 loop of HIV-1 gp120 on viral entry efficiency and neutralization.

PubMed

Schwalbe, Birco; Schreiber, Michael

2015-01-01

HIV-1 infection is characterized by an ongoing replication leading to T-lymphocyte decline which is paralleled by the switch from CCR5 to CXCR4 coreceptor usage. To predict coreceptor usage, several computer algorithms using gp120 V3 loop sequence data have been developed. In these algorithms an occupation of the V3 positions 11 and 25, by one of the amino acids lysine (K) or arginine (R), is an indicator for CXCR4 usage. Amino acids R and K dominate at these two positions, but can also be identified at positions 9 and 10. Generally, CXCR4-viruses possess V3 sequences, with an overall positive charge higher than the V3 sequences of R5-viruses. The net charge is calculated by subtracting the number of negatively charged amino acids (D, aspartic acid and E, glutamic acid) from the number of positively charged ones (K and R). In contrast to D and E, which are very similar in their polar and acidic properties, the characteristics of the R guanidinium group differ significantly from the K ammonium group. However, in coreceptor predictive computer algorithms R and K are both equally rated. The study was conducted to analyze differences in infectivity and coreceptor usage because of R-to-K mutations at the V3 positions 9, 10 and 11. V3 loop mutants with all possible RRR-to-KKK triplets were constructed and analyzed for coreceptor usage, infectivity and neutralization by SDF-1α and RANTES. Virus mutants R9R10R11 showed the highest infectivity rates, and were inhibited more efficiently in contrast to the K9K10K11 viruses. They also showed higher efficiency in a virus-gp120 paired infection assay. Especially V3 loop position 9 was relevant for a switch to higher infectivity when occupied by R. Thus, K-to-R exchanges play a role for enhanced viral entry efficiency and should therefore be considered when the viral phenotype is predicted based on V3 sequence data.

Effect of Lysine to Arginine Mutagenesis in the V3 Loop of HIV-1 gp120 on Viral Entry Efficiency and Neutralization

PubMed Central

Schwalbe, Birco; Schreiber, Michael

2015-01-01

HIV-1 infection is characterized by an ongoing replication leading to T-lymphocyte decline which is paralleled by the switch from CCR5 to CXCR4 coreceptor usage. To predict coreceptor usage, several computer algorithms using gp120 V3 loop sequence data have been developed. In these algorithms an occupation of the V3 positions 11 and 25, by one of the amino acids lysine (K) or arginine (R), is an indicator for CXCR4 usage. Amino acids R and K dominate at these two positions, but can also be identified at positions 9 and 10. Generally, CXCR4-viruses possess V3 sequences, with an overall positive charge higher than the V3 sequences of R5-viruses. The net charge is calculated by subtracting the number of negatively charged amino acids (D, aspartic acid and E, glutamic acid) from the number of positively charged ones (K and R). In contrast to D and E, which are very similar in their polar and acidic properties, the characteristics of the R guanidinium group differ significantly from the K ammonium group. However, in coreceptor predictive computer algorithms R and K are both equally rated. The study was conducted to analyze differences in infectivity and coreceptor usage because of R-to-K mutations at the V3 positions 9, 10 and 11. V3 loop mutants with all possible RRR-to-KKK triplets were constructed and analyzed for coreceptor usage, infectivity and neutralization by SDF-1α and RANTES. Virus mutants R9R10R11 showed the highest infectivity rates, and were inhibited more efficiently in contrast to the K9K10K11 viruses. They also showed higher efficiency in a virus-gp120 paired infection assay. Especially V3 loop position 9 was relevant for a switch to higher infectivity when occupied by R. Thus, K-to-R exchanges play a role for enhanced viral entry efficiency and should therefore be considered when the viral phenotype is predicted based on V3 sequence data. PMID:25785610

Photochemistry of furyl- and thienyldiazomethanes: spectroscopic characterization of triplet 3-thienylcarbene.

PubMed

Pharr, Caroline R; Kopff, Laura A; Bennett, Brian; Reid, Scott A; McMahon, Robert J

2012-04-11

Photolysis (λ > 543 nm) of 3-thienyldiazomethane (1), matrix isolated in Ar or N(2) at 10 K, yields triplet 3-thienylcarbene (13) and α-thial-methylenecyclopropene (9). Carbene 13 was characterized by IR, UV/vis, and EPR spectroscopy. The conformational isomers of 3-thienylcarbene (s-E and s-Z) exhibit an unusually large difference in zero-field splitting parameters in the triplet EPR spectrum (|D/hc| = 0.508 cm(-1), |E/hc| = 0.0554 cm(-1); |D/hc| = 0.579 cm(-1), |E/hc| = 0.0315 cm(-1)). Natural Bond Orbital (NBO) calculations reveal substantially differing spin densities in the 3-thienyl ring at the positions adjacent to the carbene center, which is one factor contributing to the large difference in D values. NBO calculations also reveal a stabilizing interaction between the sp orbital of the carbene carbon in the s-Z rotamer of 13 and the antibonding σ orbital between sulfur and the neighboring carbon-an interaction that is not observed in the s-E rotamer of 13. In contrast to the EPR spectra, the electronic absorption spectra of the rotamers of triplet 3-thienylcarbene (13) are indistinguishable under our experimental conditions. The carbene exhibits a weak electronic absorption in the visible spectrum (λ(max) = 467 nm) that is characteristic of triplet arylcarbenes. Although studies of 2-thienyldiazomethane (2), 3-furyldiazomethane (3), or 2-furyldiazomethane (4) provided further insight into the photochemical interconversions among C(5)H(4)S or C(5)H(4)O isomers, these studies did not lead to the spectroscopic detection of the corresponding triplet carbenes (2-thienylcarbene (11), 3-furylcarbene (23), or 2-furylcarbene (22), respectively). © 2012 American Chemical Society

Electron impact excitation rate coefficients for P-like Ni XIV

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, K.; Shanghai EBIT Lab, Institute of Modern Physics, Department of Nuclear Science and Technology, Fudan University, Shanghai 200433; Yan, J.

2012-07-15

We have calculated the atomic data including electron impact excitations and radiative decays among the lowest 143 fine-structure levels arising from 3s{sup 2}3p{sup 3}, 3s3p{sup 4}, 3s{sup 2}3p{sup 2}3d, 3p{sup 5}, 3s3p{sup 3}3d, and 3s{sup 2}3p3d{sup 2} configurations in P-like Ni XIV. Direct excitation collision strengths are calculated employing the relativistic distorted-wave method. Resonances are included via the isolated resonance approximation using distorted-waves. Resonance contributions from S-like [3s{sup 2}3p{sup 3}, 3s3p{sup 4}, 3s{sup 2}3p{sup 2}3d,3p{sup 5}, 3s3p{sup 3}3d,3s{sup 2}3p3d{sup 2}, 3p{sup 4}3d,3s3p{sup 2}3d{sup 2},3s{sup 2}3d{sup 3}]n{sup Prime }l{sup Prime} complex series are taken into account. Effective collision strengths are reportedmore » over an electron temperature range of 1.0 Multiplication-Sign 10{sup 5}-1.0 Multiplication-Sign 10{sup 8} K. -- Highlights: Black-Right-Pointing-Pointer Radiative and collisional atomic data are presented for the lowest 143 fine-structure levels in P-like Ni XIV. Black-Right-Pointing-Pointer Calculations are performed using the FAC package. Black-Right-Pointing-Pointer Resonances enhance significantly a large amount of transitions. Black-Right-Pointing-Pointer Resonances play an important role of level population and line intensity ratios.« less

Potential for reduced toxicity and dose escalation in the treatment of inoperable non-small-cell lung cancer: a comparison of intensity-modulated radiation therapy (IMRT), 3D conformal radiation, and elective nodal irradiation.

PubMed

Grills, Inga S; Yan, Di; Martinez, Alvaro A; Vicini, Frank A; Wong, John W; Kestin, Larry L

2003-11-01

To systematically evaluate four different techniques of radiation therapy (RT) used to treat non-small-cell lung cancer and to determine their efficacy in meeting multiple normal-tissue constraints while maximizing tumor coverage and achieving dose escalation. Treatment planning was performed for 18 patients with Stage I to IIIB inoperable non-small-cell lung cancer using four different RT techniques to treat the primary lung tumor +/- the hilar/mediastinal lymph nodes: (1) Intensity-modulated radiation therapy (IMRT), (2) Optimized three-dimensional conformal RT (3D-CRT) using multiple beam angles, (3) Limited 3D-CRT using only 2 to 3 beams, and (4) Traditional RT using elective nodal irradiation (ENI) to treat the mediastinum. All patients underwent virtual simulation, including a CT scan and (18)fluorodeoxyglucose positron emission tomography scan, fused to the CT to create a composite tumor volume. For IMRT and 3D-CRT, the target included the primary tumor and regional nodes either > or =1.0 cm in short-axis dimension on CT or with increased uptake on PET. For ENI, the target included the primary tumor plus the ipsilateral hilum and mediastinum from the inferior head of the clavicle to at least 5.0 cm below the carina. The goal was to deliver 70 Gy to > or =99% of the planning target volume (PTV) in 35 daily fractions (46 Gy to electively treated mediastinum) while meeting multiple normal-tissue dose constraints. Heterogeneity correction was applied to all dose calculations (maximum allowable heterogeneity within PTV 30%). Pulmonary and esophageal constraints were as follows: lung V(20) < or =25%, mean lung dose < or =15 Gy, esophagus V(50) < or =25%, mean esophageal dose < or =25 Gy. At the completion of all planning, the four techniques were contrasted for their ability to achieve the set dose constraints and deliver tumoricidal RT doses. Requiring a minimum dose of 70 Gy within the PTV, we found that IMRT was associated with a greater degree of heterogeneity within the target and, correspondingly, higher mean doses and tumor control probabilities (TCPs), 7%-8% greater than 3D-CRT and 14%-16% greater than ENI. Comparing the treatment techniques in this manner, we found only minor differences between 3D-CRT and IMRT, but clearly greater risks of pulmonary and esophageal toxicity with ENI. The mean lung V(20) was 36% with ENI vs. 23%-25% with the three other techniques, whereas the average mean lung dose was approximately 21.5 Gy (ENI) vs. 15.5 Gy (others). Similarly, the mean esophagus V(50) was doubled with ENI, to 34% rather than 15%-18%. To account for differences in heterogeneity, we also compared the techniques giving each plan a tumor control probability equivalent to that of the optimized 3D-CRT plan delivering 70 Gy. Using this method, IMRT and 3D-CRT offered similar results in node-negative cases (mean lung and esophageal normal-tissue complication probability [NTCP] of approximately 10% and 2%-7%, respectively), but ENI was distinctly worse (mean NTCPs of 29% and 20%). In node-positive cases, however, IMRT reduced the lung V(20) and mean dose by approximately 15% and lung NTCP by 30%, compared to 3D-CRT. Compared to ENI, the reductions were 50% and >100%. Again, for node-positive cases, especially where the gross tumor volume was close to the esophagus, IMRT reduced the mean esophagus V(50) by 40% (vs. 3D-CRT) to 145% (vs. ENI). The esophageal NTCP was at least doubled converting from IMRT to 3D-CRT and tripled converting from IMRT to ENI. Finally, the total number of fractions for each plan was increased or decreased until all outlined normal-tissue constraints were reached/satisfied. While meeting all constraints, IMRT or 3D-CRT increased the deliverable dose in node-negative patients by >200% over ENI. In node-positive patients, IMRT increased the deliverable dose 25%-30% over 3D-CRT and 130%-140% over ENI. The use of 3D-CRT without IMRT increased the deliverable RT dose >80% over ENI. Using a limited number of 3D-CRT beams decreased the lung V(20), mean dose, and NTCP in node-positive patients. The use of 3D-CRT, particul mean dose, and NTCP in node-positive patients. The use of 3D-CRT, particularly with only 3 to 4 beam angles, has the ability to reduce normal-tissue toxicity, but has limited potential for dose escalation beyond the current standard in node-positive patients. IMRT is of limited additional value (compared to 3D-CRT) in node-negative cases, but is beneficial in node-positive cases and in cases with target volumes close to the esophagus. When meeting all normal-tissue constraints in node-positive patients, IMRT can deliver RT doses 25%-30% greater than 3D-CRT and 130%-140% greater than ENI. Whereas the possibility of dose escalation is severely limited with ENI, the potential for pulmonary and esophageal toxicity is clearly increased.

Accuracy of Currently Used Paper Burn Diagram vs a Three-Dimensional Computerized Model.

PubMed

Benjamin, Nicole C; Lee, Jong O; Norbury, William B; Branski, Ludwik K; Wurzer, Paul; Jimenez, Carlos J; Benjamin, Debra A; Herndon, David N

Burn units have historically used paper diagrams to estimate percent burn; however, unintentional errors can occur. The use of a computer program that incorporates wound mapping from photographs onto a three-dimensional (3D) human diagram could decrease subjectivity in preparing burn diagrams and subsequent calculations of TBSA burned. Analyses were done on 19 burned patients who had an estimated TBSA burned of ≥20%. The patients were admitted to Shriners Hospitals for Children or the University of Texas Medical Branch in Galveston, Texas, from July 2012 to September 2013 for treatment. Digital photographs were collected before the patient's first surgery. Using BurnCase 3D (RISC Software GmbH, Hagenberg, Austria), a burn mapping software, the user traced partial- and full-thickness burns from photographs. The program then superimposed tracings onto a 3D model and calculated percent burned. The results were compared with the Lund and Browder diagrams completed after the first operation. A two-tailed t-test was used to calculate statistical differences. For partial-thickness burns, burn sizes calculated using Lund and Browder diagrams were significantly larger than those calculated using BurnCase 3D (15% difference, P < .01). The opposite was found for full-thickness burns, with burn sizes being smaller when calculated using Lund and Browder diagrams (11% difference, P < .05). In conclusion, substantial differences exist in percent burn estimations derived from BurnCase 3D and paper diagrams. In our studied cohort, paper diagrams were associated with overestimation of partial-thickness burn size and underestimation of full-thickness burn size. Additional studies comparing BurnCase 3D with other commonly used methods are warranted.

Electronic structure and low temperature magnetoresistance of polycrystalline TlMQ2 (M = Sc, Bi, Q = Se, Te)

NASA Astrophysics Data System (ADS)

Aswathy, Vijayakumar Sajitha; Varma, Manoj Raama; Sankar, Cheriyedath Raj

2018-05-01

Thallium based ternary chalcogenide TlBiSe2 having α-NaFeO2 structure type is a candidate of 3D topological insulator family with very large positive linear magnetoresistance. Herein, we report the magnetoresistance studies along with the electronic structure of TlScQ2 (Q = Se, Te) system of the same structure type. Our calculations predict selenide to be a narrow indirect band-gap semiconductor whereas telluride is metallic with intriguing band dispersion characteristics. We observed huge positive MR for the polycrystalline TlBiSe2 and comparatively low MR for TlScQ2 which limits their chance to possess nontrivial surface states.

Method, accuracy and limitation of computer interaction in the operating room by a navigated surgical instrument.

PubMed

Hurka, Florian; Wenger, Thomas; Heininger, Sebastian; Lueth, Tim C

2011-01-01

This article describes a new interaction device for surgical navigation systems--the so-called navigation mouse system. The idea is to use a tracked instrument of a surgical navigation system like a pointer to control the software. The new interaction system extends existing navigation systems with a microcontroller-unit. The microcontroller-unit uses the existing communication line to extract the needed 3D-information of an instrument to calculate positions analogous to the PC mouse cursor and click events. These positions and events are used to manipulate the navigation system. In an experimental setup the reachable accuracy with the new mouse system is shown.

Error detection capability of a novel transmission detector: a validation study for online VMAT monitoring.

PubMed

Pasler, Marlies; Michel, Kilian; Marrazzo, Livia; Obenland, Michael; Pallotta, Stefania; Björnsgard, Mari; Lutterbach, Johannes

2017-09-01

The purpose of this study was to characterize a new single large-area ionization chamber, the integral quality monitor system (iRT, Germany), for online and real-time beam monitoring. Signal stability, monitor unit (MU) linearity and dose rate dependence were investigated for static and arc deliveries and compared to independent ionization chamber measurements. The dose verification capability of the transmission detector system was evaluated by comparing calculated and measured detector signals for 15 volumetric modulated arc therapy plans. The error detection sensitivity was tested by introducing MLC position and linac output errors. Deviations in dose distributions between the original and error-induced plans were compared in terms of detector signal deviation, dose-volume histogram (DVH) metrics and 2D γ-evaluation (2%/2 mm and 3%/3 mm). The detector signal is linearly dependent on linac output and shows negligible (<0.4%) dose rate dependence up to 460 MU min -1 . Signal stability is within 1% for cumulative detector output; substantial variations were observed for the segment-by-segment signal. Calculated versus measured cumulative signal deviations ranged from  -0.16%-2.25%. DVH, mean 2D γ-value and detector signal evaluations showed increasing deviations with regard to the respective reference with growing MLC and dose output errors; good correlation between DVH metrics and detector signal deviation was found (e.g. PTV D mean : R 2   =  0.97). Positional MLC errors of 1 mm and errors in linac output of 2% were identified with the transmission detector system. The extensive tests performed in this investigation show that the new transmission detector provides a stable and sensitive cumulative signal output and is suitable for beam monitoring during patient treatment.

Error detection capability of a novel transmission detector: a validation study for online VMAT monitoring

NASA Astrophysics Data System (ADS)

Pasler, Marlies; Michel, Kilian; Marrazzo, Livia; Obenland, Michael; Pallotta, Stefania; Björnsgard, Mari; Lutterbach, Johannes

2017-09-01

The purpose of this study was to characterize a new single large-area ionization chamber, the integral quality monitor system (iRT, Germany), for online and real-time beam monitoring. Signal stability, monitor unit (MU) linearity and dose rate dependence were investigated for static and arc deliveries and compared to independent ionization chamber measurements. The dose verification capability of the transmission detector system was evaluated by comparing calculated and measured detector signals for 15 volumetric modulated arc therapy plans. The error detection sensitivity was tested by introducing MLC position and linac output errors. Deviations in dose distributions between the original and error-induced plans were compared in terms of detector signal deviation, dose-volume histogram (DVH) metrics and 2D γ-evaluation (2%/2 mm and 3%/3 mm). The detector signal is linearly dependent on linac output and shows negligible (<0.4%) dose rate dependence up to 460 MU min-1. Signal stability is within 1% for cumulative detector output; substantial variations were observed for the segment-by-segment signal. Calculated versus measured cumulative signal deviations ranged from  -0.16%-2.25%. DVH, mean 2D γ-value and detector signal evaluations showed increasing deviations with regard to the respective reference with growing MLC and dose output errors; good correlation between DVH metrics and detector signal deviation was found (e.g. PTV D mean: R 2  =  0.97). Positional MLC errors of 1 mm and errors in linac output of 2% were identified with the transmission detector system. The extensive tests performed in this investigation show that the new transmission detector provides a stable and sensitive cumulative signal output and is suitable for beam monitoring during patient treatment.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thiyagarajan, Rajesh; Vikraman, S; Karrthick, KP

Purpose: To evaluate the impact of dose calculation algorithm on the dose distribution of biologically optimized Volumatric Modulated Arc Therapy (VMAT) plans for Esophgeal cancer. Methods: Eighteen retrospectively treated patients with carcinoma esophagus were studied. VMAT plans were optimized using biological objectives in Monaco (5.0) TPS for 6MV photon beam (Elekta Infinity). These plans were calculated for final dose using Monte Carlo (MC), Collapsed Cone Convolution (CCC) & Pencil Beam Convolution (PBC) algorithms from Monaco and Oncentra Masterplan TPS. A dose grid of 2mm was used for all algorithms and 1% per plan uncertainty maintained for MC calculation. MC basedmore » calculations were considered as the reference for CCC & PBC. Dose volume histogram (DVH) indices (D95, D98, D50 etc) of Target (PTV) and critical structures were compared to study the impact of all three algorithms. Results: Beam models were consistent with measured data. The mean difference observed in reference with MC calculation for D98, D95, D50 & D2 of PTV were 0.37%, −0.21%, 1.51% & 1.18% respectively for CCC and 3.28%, 2.75%, 3.61% & 3.08% for PBC. Heart D25 mean difference was 4.94% & 11.21% for CCC and PBC respectively. Lung Dmean mean difference was 1.5% (CCC) and 4.1% (PBC). Spinal cord D2 mean difference was 2.35% (CCC) and 3.98% (PBC). Similar differences were observed for liver and kidneys. The overall mean difference found for target and critical structures was 0.71±1.52%, 2.71±3.10% for CCC and 3.18±1.55%, 6.61±5.1% for PBC respectively. Conclusion: We observed a significant overestimate of dose distribution by CCC and PBC as compared to MC. The dose prediction of CCC is closer (<3%) to MC than that of PBC. This can be attributed to poor performance of CCC and PBC in inhomogeneous regions around esophagus. CCC can be considered as an alternate in the absence of MC algorithm.« less

Decomposition of the Seismic Source Using Numerical Simulations and Observations of Nuclear Explosions

DTIC Science & Technology

2017-05-31

SUBJECT TERMS nonlinear finite element calculations, nuclear explosion monitoring, topography 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF ABSTRACT 18...3D North Korea calculations........ Figure 6. The CRAM 3D finite element outer grid (left) is rectangular......................... Figure 7. Stress...Figure 6. The CRAM 3D finite element outer grid (left) is rectangular. The inner grid (center) is shaped to match the shape of the explosion shock wave

Theoretical study of ethylbenzenium ions: the mechanism for splitting off ethene, and the formation of a pi complex of ethene and the benzenium ion.

PubMed

Kolboe, Stein; Svelle, Stian; Arstad, Bjørnar

2009-02-05

Structures and energies of protonated ethylbenzene and 2,6-dimethylethylbenzene have been studied by quantum chemical calculations. The main goal is to study the mechanism for splitting off ethene from protonated ethylbenzene. Data are reported for the four ethylbenzenium isomers arising depending on the position of the proton on the benzene ring: a pi complex where ethene is weakly bonded to a benzenium ion and two transition states connected with the cleavage of the ethylbenzenium ion. The larger part of the data that are reported has been obtained at the B3LYP/cc-pVTZ level of theory. Energies obtained by the Gaussian-3 G3B3 composite method are also given. Computations have also been carried out at the MP2/6-311++G(d,p) level of theory. The calculated results can be reconciled with published experimental observations, and they give information about the reaction system that is not obtained by experimental techniques.

Thermodynamic Properties of AgIn2Te3I and AgIn2Te3Br, Determined by EMF Method

NASA Astrophysics Data System (ADS)

Moroz, M. V.; Prokhorenko, M. V.; Prokhorenko, S. V.; Yatskov, M. V.; Reshetnyak, O. V.

2018-01-01

Differential thermal analysis (DTA), X-ray diffraction (XRD), and electromotive force (EMF) are used to triangulate Ag-In-Te-I(Br) systems in the vicinity of compounds AgIn2Te3I and AgIn2Te3Br. The three-dimensional position of the AgIn2Te3I-InTe-Ag2Te-AgI and AgIn2Te3Br-InTe-Ag3TeBr phase areas with respect to the figurative points of silver is used to create equations of potential-determining chemical reactions. The potential-determining reactions are conducted in (-)C|Ag|Ag3GeS3I(Br) glass|D|C(+) electrochemical cells (ECCs), where C stands for inert (graphite) electrodes, Ag and D are ECC electrodes (D denotes alloys of one-, three-, and four-phase areas), and Ag3GeS3I and Ag3GeS3Br glasses are membranes with purely ionic Ag+ conductivity. Linear parts of the temperature dependences of the cell EMFs are used to calculate the standard integral thermodynamic functions of saturated solid solutions based on AgIn2Te3I and AgIn2Te3Br, and the relative partial thermodynamic functions of silver in the stoichiometric quaternary compounds.

Tracing submarine groundwater discharge flux in Tolo Harbor, Hong Kong (China)

NASA Astrophysics Data System (ADS)

Liu, Yi; Jiao, Jiu Jimmy; Cheng, Ho Kwan

2018-02-01

Submarine groundwater discharge (SGD) is an important pathway for groundwater and associated chemicals to discharge to the sea. Groundwater levels monitored along a transect perpendicular to the shoreline are used to calculate SGD flux from the nearshore aquifer to Tolo Harbor, Hong Kong (China). The calculated SGD flux—recharge/discharge measured with Darcy's Law methods—agrees well with estimates based on geo-tracer techniques and seepage meter in Tolo Harbor during previous studies. The estimated freshwater SGD is 1.69-2.0 m2/d at the study site and 0.3 ± 0.04 cm/d for the whole of Tolo Harbor, which is comparable to the river discharge (0.25 ± 0.07 cm/d) and precipitation (0.45 ± 0.15 cm/d). The tide-driven SGD in the intertidal zone is 13.98-17.59 m2/d at the study site and 2.42 ± 0.56 cm/d for the whole of Tolo Harbor. The SGD occurring in the subtidal zone and the bottom of Tolo Harbor is 3.12 ± 4.63 cm/d. Fresh SGD accounts for 5% of the total SGD, while the rest ( 95%) is contributed by saline SGD driven by various forces. About 96% of the tide-driven SGD in the intertidal zone occurs in the ebbing tide period because the head difference between the groundwater level and sea level is great during this period. Tide-driven SGD in the spring tide is 1.2 times that during neap tide. The tidal fluctuation amplitude and tide-driven SGD in the intertidal zone are positively correlated to each other; thus, a spring neap variation of the tide-driven SGD is observed.

Modelling knee flexion effects on joint power absorption and adduction moment.

PubMed

Nagano, Hanatsu; Tatsumi, Ichiroh; Sarashina, Eri; Sparrow, W A; Begg, Rezaul K

2015-12-01

Knee osteoarthritis is commonly associated with ageing and long-term walking. In this study the effects of flexing motions on knee kinetics during stance were simulated. Extended knees do not facilitate efficient loading. It was therefore, hypothesised that knee flexion would promote power absorption and negative work, while possibly reducing knee adduction moment. Three-dimensional (3D) position and ground reaction forces were collected from the right lower limb stance phase of one healthy young male subject. 3D position was sampled at 100 Hz using three Optotrak Certus (Northern Digital Inc.) motion analysis camera units, set up around an eight metre walkway. Force plates (AMTI) recorded ground reaction forces for inverse dynamics calculations. The Visual 3D (C-motion) 'Landmark' function was used to change knee joint positions to simulate three knee flexion angles during static standing. Effects of the flexion angles on joint kinetics during the stance phase were then modelled. The static modelling showed that each 2.7° increment in knee flexion angle produced 2.74°-2.76° increments in knee flexion during stance. Increased peak extension moment was 6.61 Nm per 2.7° of increased knee flexion. Knee flexion enhanced peak power absorption and negative work, while decreasing adduction moment. Excessive knee extension impairs quadriceps' power absorption and reduces eccentric muscle activity, potentially leading to knee osteoarthritis. A more flexed knee is accompanied by reduced adduction moment. Research is required to determine the optimum knee flexion to prevent further damage to knee-joint structures affected by osteoarthritis. Copyright © 2015 Elsevier B.V. All rights reserved.

Tracking multiple particles in fluorescence time-lapse microscopy images via probabilistic data association.

PubMed

Godinez, William J; Rohr, Karl

2015-02-01

Tracking subcellular structures as well as viral structures displayed as 'particles' in fluorescence microscopy images yields quantitative information on the underlying dynamical processes. We have developed an approach for tracking multiple fluorescent particles based on probabilistic data association. The approach combines a localization scheme that uses a bottom-up strategy based on the spot-enhancing filter as well as a top-down strategy based on an ellipsoidal sampling scheme that uses the Gaussian probability distributions computed by a Kalman filter. The localization scheme yields multiple measurements that are incorporated into the Kalman filter via a combined innovation, where the association probabilities are interpreted as weights calculated using an image likelihood. To track objects in close proximity, we compute the support of each image position relative to the neighboring objects of a tracked object and use this support to recalculate the weights. To cope with multiple motion models, we integrated the interacting multiple model algorithm. The approach has been successfully applied to synthetic 2-D and 3-D images as well as to real 2-D and 3-D microscopy images, and the performance has been quantified. In addition, the approach was successfully applied to the 2-D and 3-D image data of the recent Particle Tracking Challenge at the IEEE International Symposium on Biomedical Imaging (ISBI) 2012.

Breit–Pauli atomic structure calculations for Fe XI

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aggarwal, Sunny, E-mail: sunny.du87@gmail.com; Singh, Jagjit; Mohan, Man

Energy levels, oscillator strengths, and transition probabilities are calculated for the lowest-lying 165 energy levels of Fe XI using configuration-interaction wavefunctions. The calculations include all the major correlation effects. Relativistic effects are included in the Breit–Pauli approximation by adding mass-correction, Darwin, and spin–orbit interaction terms to the non-relativistic Hamiltonian. For comparison with the calculated ab initio energy levels, we have also calculated the energy levels by using the fully relativistic multiconfiguration Dirac–Fock method. The calculated results are in close agreement with the National Institute of Standards and Technology compilation and other available results. New results are predicted for many ofmore » the levels belonging to the 3s3p{sup 4}3d and 3s3p{sup 3}3d{sup 2} configurations, which are very important in astrophysics, relevant, for example, to the recent observations by the Hinode spacecraft. We expect that our extensive calculations will be useful to experimentalists in identifying the fine structure levels in their future work.« less

3D deformable organ model based liver motion tracking in ultrasound videos

NASA Astrophysics Data System (ADS)

Kim, Jung-Bae; Hwang, Youngkyoo; Oh, Young-Taek; Bang, Won-Chul; Lee, Heesae; Kim, James D. K.; Kim, Chang Yeong

2013-03-01

This paper presents a novel method of using 2D ultrasound (US) cine images during image-guided therapy to accurately track the 3D position of a tumor even when the organ of interest is in motion due to patient respiration. Tracking is possible thanks to a 3D deformable organ model we have developed. The method consists of three processes in succession. The first process is organ modeling where we generate a personalized 3D organ model from high quality 3D CT or MR data sets captured during three different respiratory phases. The model includes the organ surface, vessel and tumor, which can all deform and move in accord with patient respiration. The second process is registration of the organ model to 3D US images. From 133 respiratory phase candidates generated from the deformable organ model, we resolve the candidate that best matches the 3D US images according to vessel centerline and surface. As a result, we can determine the position of the US probe. The final process is real-time tracking using 2D US cine images captured by the US probe. We determine the respiratory phase by tracking the diaphragm on the image. The 3D model is then deformed according to respiration phase and is fitted to the image by considering the positions of the vessels. The tumor's 3D positions are then inferred based on respiration phase. Testing our method on real patient data, we have found the accuracy of 3D position is within 3.79mm and processing time is 5.4ms during tracking.

Building the 3D Geological Model of Wall Rock of Salt Caverns Based on Integration Method of Multi-source data

NASA Astrophysics Data System (ADS)

Yongzhi, WANG; hui, WANG; Lixia, LIAO; Dongsen, LI

2017-02-01

In order to analyse the geological characteristics of salt rock and stability of salt caverns, rough three-dimensional (3D) models of salt rock stratum and the 3D models of salt caverns on study areas are built by 3D GIS spatial modeling technique. During implementing, multi-source data, such as basic geographic data, DEM, geological plane map, geological section map, engineering geological data, and sonar data are used. In this study, the 3D spatial analyzing and calculation methods, such as 3D GIS intersection detection method in three-dimensional space, Boolean operations between three-dimensional space entities, three-dimensional space grid discretization, are used to build 3D models on wall rock of salt caverns. Our methods can provide effective calculation models for numerical simulation and analysis of the creep characteristics of wall rock in salt caverns.

Measurement of body joint angles for physical therapy based on mean shift tracking using two low cost Kinect images.

PubMed

Chen, Y C; Lee, H J; Lin, K H

2015-08-01

Range of motion (ROM) is commonly used to assess a patient's joint function in physical therapy. Because motion capture systems are generally very expensive, physical therapists mostly use simple rulers to measure patients' joint angles in clinical diagnosis, which will suffer from low accuracy, low reliability, and subjective. In this study we used color and depth image feature from two sets of low-cost Microsoft Kinect to reconstruct 3D joint positions, and then calculate moveable joint angles to assess the ROM. A Gaussian background model is first used to segment the human body from the depth images. The 3D coordinates of the joints are reconstructed from both color and depth images. To track the location of joints throughout the sequence more precisely, we adopt the mean shift algorithm to find out the center of voxels upon the joints. The two sets of Kinect are placed three meters away from each other and facing to the subject. The joint moveable angles and the motion data are calculated from the position of joints frame by frame. To verify the results of our system, we take the results from a motion capture system called VICON as golden standard. Our 150 test results showed that the deviation of joint moveable angles between those obtained by VICON and our system is about 4 to 8 degree in six different upper limb exercises, which are acceptable in clinical environment.

Electron Flow to a Satellite at High Positive Potential

NASA Technical Reports Server (NTRS)

Sheldon, John W.

1996-01-01

The Tethered Satellite System (TSS) is designed to deploy a 1.6 m diameter spherical satellite a distance of 20 km above the space shuttle orbiter on an insulated conducting tether. Because of the passage of the conducting tether through the earth's magnetic field, an emf is generated producing a positive satellite potential of about 5000 V. Electron flow under the influence of this high positive potential is the focus of the present analysis. The ionospheric parameters at TSS orbit altitude are; thermal velocity of electrons, 1.9 x 10(exp 5) M/S, thermal velocity of the ions, 1.1 x 10(exp 3) m/s, velocity of the satellite 8 x 10(exp 3) m/s. The electrons, with a Debye length, lambda(D) = 0.49 cm, spiral about the earth's magnetic field lines (0.4 Gauss) with a radius of about 3 cm and the ions spiral with a radius of 5 m. Under these conditions, the electron thermal energy, kT is 0.17 eV. The TSS satellite radius, r(p) is 163 Debye lengths. There is an extensive literature on the interaction of satellites with the near-earth ionospheric plasma. The space charge limitation to the electron current collected by a sphere at positive electrical potential was calculated by Langmuir and Blodgett (1924). Parker and Murphy (1967) recognized the importance of the influence of the earth's magnetic field and used the guiding center approximation to calculate the electron current collected by a positive charged satellite. More recently Ma and Schunk (1989) have calculated the time dependent flow of electrons to a spherical satellite at positive potential utilizing numerical methods and Sheldon (1994) used similar methods to solve this problem for the steady state. In order to analyze some of the phenomena that occurred in the ionosphere during the TSS flights, it would be useful to have analytic expressions for these electron flows. The governing equations are very complex and an exact analytical solution is not likely. An approximate analytical solution is feasible however, and the results of one attempt are presented herein.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, S; Guerrero, M; Zhang, B

Purpose: To implement a comprehensive non-measurement-based verification program for patient-specific IMRT QA Methods: Based on published guidelines, a robust IMRT QA program should assess the following components: 1) accuracy of dose calculation, 2) accuracy of data transfer from the treatment planning system (TPS) to the record-and-verify (RV) system, 3) treatment plan deliverability, and 4) accuracy of plan delivery. Results: We have implemented an IMRT QA program that consist of four components: 1) an independent re-calculation of the dose distribution in the patient anatomy with a commercial secondary dose calculation program: Mobius3D (Mobius Medical Systems, Houston, TX), with dose accuracy evaluationmore » using gamma analysis, PTV mean dose, PTV coverage to 95%, and organ-at-risk mean dose; 2) an automated in-house-developed plan comparison system that compares all relevant plan parameters such as MU, MLC position, beam iso-center position, collimator, gantry, couch, field size settings, and bolus placement, etc. between the plan and the RV system; 3) use of the RV system to check the plan deliverability and further confirm using “mode-up” function on treatment console for plans receiving warning; and 4) implementation of a comprehensive weekly MLC QA, in addition to routine accelerator monthly and daily QA. Among 1200 verifications, there were 9 cases of suspicious calculations, 5 cases of delivery failure, no data transfer errors, and no failure of weekly MLC QA. These 9 suspicious cases were due to the PTV extending to the skin or to heterogeneity correction effects, which would not have been caught using phantom measurement-based QA. The delivery failure was due to the rounding variation of MLC position between the planning system and RV system. Conclusion: A very efficient, yet comprehensive, non-measurement-based patient-specific QA program has been implemented and used clinically for about 18 months with excellent results.« less

SU-F-T-565: Assessment of Dosimetric Accuracy for a 3D Gel-Based Dosimetry Service

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rosen, B; Lam, K; Moran, J

Purpose: To assess the 3D dosimetric accuracy when using a mail-in service for square and stereotactic fields in a clinical environment. Methods: The 3D dosimetry mail-in service (3DDaaS), offered by Modus QA (London, ON), was used to measure dose distributions from a 6 MV beam of a Varian Clinac. Plastic jars filled with radiosensitive ClearView™ gel were received, CT scanned (for registration and density information), irradiated, and then mailed back to the manufacturer for optical CT readout. Three square field irradiations (2×2, 4×4, and 10×10 cm{sup 2}) were performed with jars immobilized in a water tank, and a composite small-fieldmore » stereotactic delivery was performed using an in-air holder. Dosimetric properties of the gel were quantified within the 25–50 Gy dose range using 3D optical attenuation (OA) distributions provided by the manufacturer. OA was normalized to 100% at the position of isocenter, which received 40Gy. Percentage depth dose, profiles, and 3D gamma distributions (3%/1mm criteria) were calculated to quantify feasibility for relative dosimetry. Results: Mean CT-measured density in the central (3×3×3) cm{sup 3} gel region was 40 ± 3 HU, indicating good homogeneity and near-water-equivalence. Measured and calculated central axis doses agreed to within ±3% in the 25–50 Gy dose range. For the square field irradiations, dose profiles agreed to within 1mm. Gamma analysis of the composite irradiation yielded 99.8%, 91.4%, and 79.1% passing rates for regions receiving at least 10, 5, and 2 Gy, respectively, indicating feasibility for use in high-dose regions. Absolute response varied by up to 16% between jars, indicating limitations for absolute dosimetry under the mail-in conditions. Conclusion: 3DDaaS is a novel near-water-equivalent dosimetry system accurate to within 3% dose and 1mm 3D spatial resolution, and is straightforward to use in a clinical setting. Future investigations are warranted to improve dosimeter response in low-dose regions. The authors would like to thank ModusQA (London, ON) for providing the gels and optical readouts used this work. This work was partially funded by NIH P01CA059827.« less

Structural and vibrational spectroscopic analysis of anticancer drug mitotane using DFT method; a comparative study of its parent structure

NASA Astrophysics Data System (ADS)

Mariappan, G.; Sundaraganesan, N.

2015-04-01

A comprehensive screening of the density functional theoretical approach to structural analysis is presented in this section. DFT calculations using B3LYP/6-311++G(d,p) level of theory were found to yield results that are very comparable to experimental IR and Raman spectra. Computed geometrical parameters and harmonic vibrational wavenumbers of the fundamentals were found in satisfactory agreement with the experimental data and also its parent structure. The vibrational assignments of the normal modes were performed on the basis of the potential energy distribution (PED) calculations. It can be proven from the comparative results of mitotane and its parent structure Dichlorodiphenyldichloroethane (DDD), the intramolecular nonbonding interaction between (C1sbnd H19⋯Cl18) in the ortho position which is calculated 2.583 Å and the position of the substitution takeover the vibrational wavenumber to redshift of 47 cm-1. In addition, natural bond orbital (NBO) analysis has been performed for analyzing charge delocalization throughout the molecule. Stability of the molecule arising from hyperconjugative interactions leading to its bioactivity and charge delocalization has been analyzed. 13C and 1H nuclear magnetic resonance chemical shifts of the molecule have been calculated using the gauge independent atomic orbital (GIAO) method and compared with published results.

Importance of the Electron Correlation and Dispersion Corrections in Calculations Involving Enamines, Hemiaminals, and Aminals. Comparison of B3LYP, M06-2X, MP2, and CCSD Results with Experimental Data.

PubMed

Castro-Alvarez, Alejandro; Carneros, Héctor; Sánchez, Dani; Vilarrasa, Jaume

2015-12-18

While B3LYP, M06-2X, and MP2 calculations predict the ΔG° values for exchange equilibria between enamines and ketones with similar acceptable accuracy, the M06-2X/6-311+G(d,p) and MP2/6-311+G(d,p) methods are required for enamine formation reactions (for example, for enamine 5a, arising from 3-methylbutanal and pyrrolidine). Stronger disagreement was observed when calculated energies of hemiaminals (N,O-acetals) and aminals (N,N-acetals) were compared with experimental equilibrium constants, which are reported here for the first time. Although it is known that the B3LYP method does not provide a good description of the London dispersion forces, while M06-2X and MP2 may overestimate them, it is shown here how large the gaps are and that at least single-point calculations at the CCSD(T)/6-31+G(d) level should be used for these reaction intermediates; CCSD(T)/6-31+G(d) and CCSD(T)/6-311+G(d,p) calculations afford ΔG° values in some cases quite close to MP2/6-311+G(d,p) while in others closer to M06-2X/6-311+G(d,p). The effect of solvents is similarly predicted by the SMD, CPCM, and IEFPCM approaches (with energy differences below 1 kcal/mol).

Atomic Data and Spectral Line Intensities for Ni XI

NASA Technical Reports Server (NTRS)

Bhatia, A. K.; Landi, E.

2010-01-01

Electron impact collision strengths, energy levels, oscillator strengths and spontaneous radiative decay rates are calculated for Ni XI. We include in the calculations the 10 lowest configurations, corresponding to 164 fine structure levels: 3s(sup 2)3p(sup 6), 3s(sup 2)3p(sup 5)3d, 3s(sup 2)3p(sup 4)3d(sup 2), 3s3p(sup 6)3d, 3s(sup 2)3p(sup 5)4l and 3s3p6 4l with l =.s, p, d. Collision strengths are calculated at five incident energies for all transitions: 7.1, 16.8, 30.2, 48.7 and 74.1 Ry above the threshold of each transition. An additional energy, very close to the transition threshold, has been added, whose value is between 0.06 Ry and 0.25 Ry depending on the lower level. Calculations have been carried out using the Flexible Atomic Code and the distorted wave approximation. Excitation rate coefficients are calculated as a function of electron temperature by assuming a Maxwellian electron velocity distribution. Using the excitation rate coefficients and the radiative transition rates of the present work, combined with Close Coupling collision excitation rate coefficient available in the literature for the lowest 17 levels, statistical equilibrium equations for level populations are solved at electron densities covering the 10(exp 8)-10(exp 14) cu cm range and at an electron temperature of logT(sub c)(K)=6.1, corresponding to the maximum abundance of Ni XI. Spectral line intensities are calculated, and their diagnostic relevance is discussed. This dataset will be made available in the next version of the CHIANTI database.

Thoracic aorta 3D hemodynamics in pediatric and young adult patients with bicuspid aortic valve.

PubMed

Allen, Bradley D; van Ooij, Pim; Barker, Alex J; Carr, Maria; Gabbour, Maya; Schnell, Susanne; Jarvis, Kelly B; Carr, James C; Markl, Michael; Rigsby, Cynthia; Robinson, Joshua D

2015-10-01

To evaluate the 3D hemodynamics in the thoracic aorta of pediatric and young adult bicuspid aortic valve (BAV) patients. 4D flow MRI was performed in 30 pediatric and young adult BAV patients (age: 13.9 ± 4.4 (range: [3.4, 20.7]) years old, M:F = 17:13) as part of this Institutional Review Board-approved study. Nomogram-based aortic root Z-scores were calculated to assess aortic dilatation and degree of aortic stenosis (AS) severity was assessed on MRI. Data analysis included calculation of time-averaged systolic 3D wall shear stress (WSSsys ) along the entire aorta wall, and regional quantification of maximum and mean WSSsys and peak systolic velocity (velsys ) in the ascending aorta (AAo), arch, and descending aorta (DAo). The 4D flow MRI AAo velsys was also compared with echocardiography peak velocity measurements. There was a positive correlation with both mean and max AAo WSSsys and peak AAo velsys (mean: r = 0.84, P < 0.001, max: r = 0.94, P < 0.001) and AS (mean: rS  = 0.43, P = 0.02, max: rS  = 0.70, P < 0.001). AAo peak velocity was significantly higher when measured with echo compared with 4D flow MRI (2.1 ± 0.98 m/s versus 1.27 ± 0.49 m/s, P < 0.001). In pediatric and young adult patients with BAV, AS and peak ascending aorta velocity are associated with increased AAo WSS, while aortic dilation, age, and body surface area do not significantly impact AAo hemodynamics. Prospective studies are required to establish the role of WSS as a risk-stratification tool in these patients. © 2015 Wiley Periodicals, Inc.

Time Dependence of Collision Probabilities During Satellite Conjunctions

NASA Technical Reports Server (NTRS)

Hall, Doyle T.; Hejduk, Matthew D.; Johnson, Lauren C.

2017-01-01

The NASA Conjunction Assessment Risk Analysis (CARA) team has recently implemented updated software to calculate the probability of collision (P (sub c)) for Earth-orbiting satellites. The algorithm can employ complex dynamical models for orbital motion, and account for the effects of non-linear trajectories as well as both position and velocity uncertainties. This “3D P (sub c)” method entails computing a 3-dimensional numerical integral for each estimated probability. Our analysis indicates that the 3D method provides several new insights over the traditional “2D P (sub c)” method, even when approximating the orbital motion using the relatively simple Keplerian two-body dynamical model. First, the formulation provides the means to estimate variations in the time derivative of the collision probability, or the probability rate, R (sub c). For close-proximity satellites, such as those orbiting in formations or clusters, R (sub c) variations can show multiple peaks that repeat or blend with one another, providing insight into the ongoing temporal distribution of risk. For single, isolated conjunctions, R (sub c) analysis provides the means to identify and bound the times of peak collision risk. Additionally, analysis of multiple actual archived conjunctions demonstrates that the commonly used “2D P (sub c)” approximation can occasionally provide inaccurate estimates. These include cases in which the 2D method yields negligibly small probabilities (e.g., P (sub c)) is greater than 10 (sup -10)), but the 3D estimates are sufficiently large to prompt increased monitoring or collision mitigation (e.g., P (sub c) is greater than or equal to 10 (sup -5)). Finally, the archive analysis indicates that a relatively efficient calculation can be used to identify which conjunctions will have negligibly small probabilities. This small-P (sub c) screening test can significantly speed the overall risk analysis computation for large numbers of conjunctions.