Novel 3-D Computer Model Can Help Predict Pathogens’ Roles in Cancer | Poster

Cancer.gov

To understand how bacterial and viral infections contribute to human cancers, four NCI at Frederick scientists turned not to the lab bench, but to a computer. The team has created the world’s first—and currently, only—3-D computational approach for studying interactions between pathogen proteins and human proteins based on a molecular adaptation known as interface mimicry.

Validation of a 3D computational fluid-structure interaction model simulating flow through an elastic aperture.

PubMed

Quaini, A; Canic, S; Glowinski, R; Igo, S; Hartley, C J; Zoghbi, W; Little, S

2012-01-10

This work presents a validation of a fluid-structure interaction computational model simulating the flow conditions in an in vitro mock heart chamber modeling mitral valve regurgitation during the ejection phase during which the trans-valvular pressure drop and valve displacement are not as large. The mock heart chamber was developed to study the use of 2D and 3D color Doppler techniques in imaging the clinically relevant complex intra-cardiac flow events associated with mitral regurgitation. Computational models are expected to play an important role in supporting, refining, and reinforcing the emerging 3D echocardiographic applications. We have developed a 3D computational fluid-structure interaction algorithm based on a semi-implicit, monolithic method, combined with an arbitrary Lagrangian-Eulerian approach to capture the fluid domain motion. The mock regurgitant mitral valve corresponding to an elastic plate with a geometric orifice, was modeled using 3D elasticity, while the blood flow was modeled using the 3D Navier-Stokes equations for an incompressible, viscous fluid. The two are coupled via the kinematic and dynamic conditions describing the two-way coupling. The pressure, the flow rate, and orifice plate displacement were measured and compared with numerical simulation results. In-line flow meter was used to measure the flow, pressure transducers were used to measure the pressure, and a Doppler method developed by one of the authors was used to measure the axial displacement of the orifice plate. The maximum recorded difference between experiment and numerical simulation for the flow rate was 4%, the pressure 3.6%, and for the orifice displacement 15%, showing excellent agreement between the two. Copyright © 2011 Elsevier Ltd. All rights reserved.

Evidence for phosphorus bonding in phosphorus trichloride-methanol adduct: a matrix isolation infrared and ab initio computational study.

PubMed

Joshi, Prasad Ramesh; Ramanathan, N; Sundararajan, K; Sankaran, K

2015-04-09

The weak interaction between PCl3 and CH3OH was investigated using matrix isolation infrared spectroscopy and ab initio computations. In a nitrogen matrix at low temperature, the noncovalent adduct was generated and characterized using Fourier transform infrared spectroscopy. Computations were performed at B3LYP/6-311++G(d,p), B3LYP/aug-cc-pVDZ, and MP2/6-311++G(d,p) levels of theory to optimize the possible geometries of PCl3-CH3OH adducts. Computations revealed two minima on the potential energy surface, of which, the global minimum is stabilized by a noncovalent P···O interaction, known as a pnictogen bonding (phosphorus bonding or P-bonding). The local minimum corresponded to a cyclic adduct, stabilized by the conventional hydrogen bonding (Cl···H-O and Cl···H-C interactions). Experimentally, 1:1 P-bonded PCl3-CH3OH adduct in nitrogen matrix was identified, where shifts in the P-Cl modes of PCl3, O-C, and O-H modes of CH3OH submolecules were observed. The observed vibrational frequencies of the P-bonded adduct in a nitrogen matrix agreed well with the computed frequencies. Furthermore, computations also predicted that the P-bonded adduct is stronger than H-bonded adduct by ∼1.56 kcal/mol. Atoms in molecules and natural bond orbital analyses were performed to understand the nature of interactions and effect of charge transfer interaction on the stability of the adducts.

Casimir interaction between spheres in ( D + 1)-dimensional Minkowski spacetime

NASA Astrophysics Data System (ADS)

Teo, L. P.

2014-05-01

We consider the Casimir interaction between two spheres in ( D + 1)-dimensional Minkowski spacetime due to the vacuum fluctuations of scalar fields. We consider combinations of Dirichlet and Neumann boundary conditions. The TGTG formula of the Casimir interaction energy is derived. The computations of the T matrices of the two spheres are straightforward. To compute the two G matrices, known as translation matrices, which relate the hyper-spherical waves in two spherical coordinate frames differ by a translation, we generalize the operator approach employed in [39]. The result is expressed in terms of an integral over Gegenbauer polynomials. In contrast to the D=3 case, we do not re-express the integral in terms of 3 j-symbols and hyper-spherical waves, which in principle, can be done but does not simplify the formula. Using our expression for the Casimir interaction energy, we derive the large separation and small separation asymptotic expansions of the Casimir interaction energy. In the large separation regime, we find that the Casimir interaction energy is of order L -2 D+3, L -2 D+1 and L -2 D-1 respectively for Dirichlet-Dirichlet, Dirichlet-Neumann and Neumann-Neumann boundary conditions, where L is the center-to-center distance of the two spheres. In the small separation regime, we confirm that the leading term of the Casimir interaction agrees with the proximity force approximation, which is of order , where d is the distance between the two spheres. Another main result of this work is the analytic computations of the next-to-leading order term in the small separation asymptotic expansion. This term is computed using careful order analysis as well as perturbation method. In the case the radius of one of the sphere goes to infinity, we find that the results agree with the one we derive for sphere-plate configuration. When D=3, we also recover previously known results. We find that when D is large, the ratio of the next-to-leading order term to the leading order term is linear in D, indicating a larger correction at higher dimensions. The methodologies employed in this work and the results obtained can be used to study the one-loop effective action of the system of two spherical objects in the universe.

Sign Language for K-8 Mathematics by 3D Interactive Animation

ERIC Educational Resources Information Center

Adamo-Villani, Nicoletta; Doublestein, John; Martin, Zachary

2005-01-01

We present a new highly interactive computer animation tool to increase the mathematical skills of deaf children. We aim at increasing the effectiveness of (hearing) parents in teaching arithmetic to their deaf children, and the opportunity of deaf children to learn arithmetic via interactive media. Using state-of-the-art computer animation…

Three-Dimensional Reconstruction of Three-Way FRET Microscopy Improves Imaging of Multiple Protein-Protein Interactions.

PubMed

Scott, Brandon L; Hoppe, Adam D

2016-01-01

Fluorescence resonance energy transfer (FRET) microscopy is a powerful tool for imaging the interactions between fluorescently tagged proteins in two-dimensions. For FRET microscopy to reach its full potential, it must be able to image more than one pair of interacting molecules and image degradation from out-of-focus light must be reduced. Here we extend our previous work on the application of maximum likelihood methods to the 3-dimensional reconstruction of 3-way FRET interactions within cells. We validated the new method (3D-3Way FRET) by simulation and fluorescent protein test constructs expressed in cells. In addition, we improved the computational methods to create a 2-log reduction in computation time over our previous method (3DFSR). We applied 3D-3Way FRET to image the 3D subcellular distributions of HIV Gag assembly. Gag fused to three different FPs (CFP, YFP, and RFP), assembled into viral-like particles and created punctate FRET signals that become visible on the cell surface when 3D-3Way FRET was applied to the data. Control experiments in which YFP-Gag, RFP-Gag and free CFP were expressed, demonstrated localized FRET between YFP and RFP at sites of viral assembly that were not associated with CFP. 3D-3Way FRET provides the first approach for quantifying multiple FRET interactions while improving the 3D resolution of FRET microscopy data without introducing bias into the reconstructed estimates. This method should allow improvement of widefield, confocal and superresolution FRET microscopy data.

CaveCAD: a tool for architectural design in immersive virtual environments

NASA Astrophysics Data System (ADS)

Schulze, Jürgen P.; Hughes, Cathleen E.; Zhang, Lelin; Edelstein, Eve; Macagno, Eduardo

2014-02-01

Existing 3D modeling tools were designed to run on desktop computers with monitor, keyboard and mouse. To make 3D modeling possible with mouse and keyboard, many 3D interactions, such as point placement or translations of geometry, had to be mapped to the 2D parameter space of the mouse, possibly supported by mouse buttons or keyboard keys. We hypothesize that had the designers of these existing systems had been able to assume immersive virtual reality systems as their target platforms, they would have been able to design 3D interactions much more intuitively. In collaboration with professional architects, we created a simple, but complete 3D modeling tool for virtual environments from the ground up and use direct 3D interaction wherever possible and adequate. In this publication, we present our approaches for interactions for typical 3D modeling functions, such as geometry creation, modification of existing geometry, and assignment of surface materials. We also discuss preliminary user experiences with this system.

3D RISM theory with fast reciprocal-space electrostatics.

PubMed

Heil, Jochen; Kast, Stefan M

2015-03-21

The calculation of electrostatic solute-solvent interactions in 3D RISM ("three-dimensional reference interaction site model") integral equation theory is recast in a form that allows for a computational treatment analogous to the "particle-mesh Ewald" formalism as used for molecular simulations. In addition, relations that connect 3D RISM correlation functions and interaction potentials with thermodynamic quantities such as the chemical potential and average solute-solvent interaction energy are reformulated in a way that calculations of expensive real-space electrostatic terms on the 3D grid are completely avoided. These methodical enhancements allow for both, a significant speedup particularly for large solute systems and a smoother convergence of predicted thermodynamic quantities with respect to box size, as illustrated for several benchmark systems.

Using 3D computer simulations to enhance ophthalmic training.

PubMed

Glittenberg, C; Binder, S

2006-01-01

To develop more effective methods of demonstrating and teaching complex topics in ophthalmology with the use of computer aided three-dimensional (3D) animation and interactive multimedia technologies. We created 3D animations and interactive computer programmes demonstrating the neuroophthalmological nature of the oculomotor system, including the anatomy, physiology and pathophysiology of the extra-ocular eye muscles and the oculomotor cranial nerves, as well as pupillary symptoms of neurological diseases. At the University of Vienna we compared their teaching effectiveness to conventional teaching methods in a comparative study involving 100 medical students, a multiple choice exam and a survey. The comparative study showed that our students achieved significantly better test results (80%) than the control group (63%) (diff. = 17 +/- 5%, p = 0.004). The survey showed a positive reaction to the software and a strong preference to have more subjects and techniques demonstrated in this fashion. Three-dimensional computer animation technology can significantly increase the quality and efficiency of the education and demonstration of complex topics in ophthalmology.

An interactive display system for large-scale 3D models

NASA Astrophysics Data System (ADS)

Liu, Zijian; Sun, Kun; Tao, Wenbing; Liu, Liman

2018-04-01

With the improvement of 3D reconstruction theory and the rapid development of computer hardware technology, the reconstructed 3D models are enlarging in scale and increasing in complexity. Models with tens of thousands of 3D points or triangular meshes are common in practical applications. Due to storage and computing power limitation, it is difficult to achieve real-time display and interaction with large scale 3D models for some common 3D display software, such as MeshLab. In this paper, we propose a display system for large-scale 3D scene models. We construct the LOD (Levels of Detail) model of the reconstructed 3D scene in advance, and then use an out-of-core view-dependent multi-resolution rendering scheme to realize the real-time display of the large-scale 3D model. With the proposed method, our display system is able to render in real time while roaming in the reconstructed scene and 3D camera poses can also be displayed. Furthermore, the memory consumption can be significantly decreased via internal and external memory exchange mechanism, so that it is possible to display a large scale reconstructed scene with over millions of 3D points or triangular meshes in a regular PC with only 4GB RAM.

The impact of computer display height and desk design on 3D posture during information technology work by young adults.

PubMed

Straker, L; Burgess-Limerick, R; Pollock, C; Murray, K; Netto, K; Coleman, J; Skoss, R

2008-04-01

Computer display height and desk design to allow forearm support are two critical design features of workstations for information technology tasks. However there is currently no 3D description of head and neck posture with different computer display heights and no direct comparison to paper based information technology tasks. There is also inconsistent evidence on the effect of forearm support on posture and no evidence on whether these features interact. This study compared the 3D head, neck and upper limb postures of 18 male and 18 female young adults whilst working with different display and desk design conditions. There was no substantial interaction between display height and desk design. Lower display heights increased head and neck flexion with more spinal asymmetry when working with paper. The curved desk, designed to provide forearm support, increased scapula elevation/protraction and shoulder flexion/abduction.

STEREOMATRIX 3-D display system

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

Whiteside, Stephen Earl

1973-08-01

STEREOMATRIX is a large-screen interactive 3-D laser display system which presents computer-generated wire figures stereoscopically. The presented image can be rotated, translated, and scaled by the system user and the perspective of the image is changed according to the position of the user. A cursor may be positioned in three dimensions to identify points and allows communication with the computer.

ICCE/ICCAI 2000 Full & Short Papers (Interactive Learning Environments).

ERIC Educational Resources Information Center

2000

This document contains the full and short papers on interactive learning environments from ICCE/ICCAI 2000 (International Conference on Computers in Education/International Conference on Computer-Assisted Instruction) covering the following topics: a CAL system for appreciation of 3D shapes by surface development; a constructivist virtual physics…

Restoring Fort Frontenac in 3D: Effective Usage of 3D Technology for Heritage Visualization

NASA Astrophysics Data System (ADS)

Yabe, M.; Goins, E.; Jackson, C.; Halbstein, D.; Foster, S.; Bazely, S.

2015-02-01

This paper is composed of three elements: 3D modeling, web design, and heritage visualization. The aim is to use computer graphics design to inform and create an interest in historical visualization by rebuilding Fort Frontenac using 3D modeling and interactive design. The final model will be integr ated into an interactive website to learn more about the fort's historic imp ortance. It is apparent that using computer graphics can save time and money when it comes to historical visualization. Visitors do not have to travel to the actual archaeological buildings. They can simply use the Web in their own home to learn about this information virtually. Meticulously following historical records to create a sophisticated restoration of archaeological buildings will draw viewers into visualizations, such as the historical world of Fort Frontenac. As a result, it allows the viewers to effectively understand the fort's social sy stem, habits, and historical events.

Real-time multiple human perception with color-depth cameras on a mobile robot.

PubMed

Zhang, Hao; Reardon, Christopher; Parker, Lynne E

2013-10-01

The ability to perceive humans is an essential requirement for safe and efficient human-robot interaction. In real-world applications, the need for a robot to interact in real time with multiple humans in a dynamic, 3-D environment presents a significant challenge. The recent availability of commercial color-depth cameras allow for the creation of a system that makes use of the depth dimension, thus enabling a robot to observe its environment and perceive in the 3-D space. Here we present a system for 3-D multiple human perception in real time from a moving robot equipped with a color-depth camera and a consumer-grade computer. Our approach reduces computation time to achieve real-time performance through a unique combination of new ideas and established techniques. We remove the ground and ceiling planes from the 3-D point cloud input to separate candidate point clusters. We introduce the novel information concept, depth of interest, which we use to identify candidates for detection, and that avoids the computationally expensive scanning-window methods of other approaches. We utilize a cascade of detectors to distinguish humans from objects, in which we make intelligent reuse of intermediary features in successive detectors to improve computation. Because of the high computational cost of some methods, we represent our candidate tracking algorithm with a decision directed acyclic graph, which allows us to use the most computationally intense techniques only where necessary. We detail the successful implementation of our novel approach on a mobile robot and examine its performance in scenarios with real-world challenges, including occlusion, robot motion, nonupright humans, humans leaving and reentering the field of view (i.e., the reidentification challenge), human-object and human-human interaction. We conclude with the observation that the incorporation of the depth information, together with the use of modern techniques in new ways, we are able to create an accurate system for real-time 3-D perception of humans by a mobile robot.

Tangible Landscape: Cognitively Grasping the Flow of Water

NASA Astrophysics Data System (ADS)

Harmon, B. A.; Petrasova, A.; Petras, V.; Mitasova, H.; Meentemeyer, R. K.

2016-06-01

Complex spatial forms like topography can be challenging to understand, much less intentionally shape, given the heavy cognitive load of visualizing and manipulating 3D form. Spatiotemporal processes like the flow of water over a landscape are even more challenging to understand and intentionally direct as they are dependent upon their context and require the simulation of forces like gravity and momentum. This cognitive work can be offloaded onto computers through 3D geospatial modeling, analysis, and simulation. Interacting with computers, however, can also be challenging, often requiring training and highly abstract thinking. Tangible computing - an emerging paradigm of human-computer interaction in which data is physically manifested so that users can feel it and directly manipulate it - aims to offload this added cognitive work onto the body. We have designed Tangible Landscape, a tangible interface powered by an open source geographic information system (GRASS GIS), so that users can naturally shape topography and interact with simulated processes with their hands in order to make observations, generate and test hypotheses, and make inferences about scientific phenomena in a rapid, iterative process. Conceptually Tangible Landscape couples a malleable physical model with a digital model of a landscape through a continuous cycle of 3D scanning, geospatial modeling, and projection. We ran a flow modeling experiment to test whether tangible interfaces like this can effectively enhance spatial performance by offloading cognitive processes onto computers and our bodies. We used hydrological simulations and statistics to quantitatively assess spatial performance. We found that Tangible Landscape enhanced 3D spatial performance and helped users understand water flow.

Improved depth perception with three-dimensional auxiliary display and computer generated three-dimensional panoramic overviews in robot-assisted laparoscopy

PubMed Central

Wieringa, Fokko P.; Bouma, Henri; Eendebak, Pieter T.; van Basten, Jean-Paul A.; Beerlage, Harrie P.; Smits, Geert A. H. J.; Bos, Jelte E.

2014-01-01

Abstract. In comparison to open surgery, endoscopic surgery offers impaired depth perception and narrower field-of-view. To improve depth perception, the Da Vinci robot offers three-dimensional (3-D) video on the console for the surgeon but not for assistants, although both must collaborate. We improved the shared perception of the whole surgical team by connecting live 3-D monitors to all three available Da Vinci generations, probed user experience after two years by questionnaire, and compared time measurements of a predefined complex interaction task performed with a 3-D monitor versus two-dimensional. Additionally, we investigated whether the complex mental task of reconstructing a 3-D overview from an endoscopic video can be performed by a computer and shared among users. During the study, 925 robot-assisted laparoscopic procedures were performed in three hospitals, including prostatectomies, cystectomies, and nephrectomies. Thirty-one users participated in our questionnaire. Eighty-four percent preferred 3-D monitors and 100% reported spatial-perception improvement. All participating urologists indicated quicker performance of tasks requiring delicate collaboration (e.g., clip placement) when assistants used 3-D monitors. Eighteen users participated in a timing experiment during a delicate cooperation task in vitro. Teamwork was significantly (40%) faster with the 3-D monitor. Computer-generated 3-D reconstructions from recordings offered very wide interactive panoramas with educational value, although the present embodiment is vulnerable to movement artifacts. PMID:26158026

Web-based interactive visualization in a Grid-enabled neuroimaging application using HTML5.

PubMed

Siewert, René; Specovius, Svenja; Wu, Jie; Krefting, Dagmar

2012-01-01

Interactive visualization and correction of intermediate results are required in many medical image analysis pipelines. To allow certain interaction in the remote execution of compute- and data-intensive applications, new features of HTML5 are used. They allow for transparent integration of user interaction into Grid- or Cloud-enabled scientific workflows. Both 2D and 3D visualization and data manipulation can be performed through a scientific gateway without the need to install specific software or web browser plugins. The possibilities of web-based visualization are presented along the FreeSurfer-pipeline, a popular compute- and data-intensive software tool for quantitative neuroimaging.

Interactive Computer-Enhanced Remote Viewing System (ICERVS): Final report, November 1994--September 1996

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

NONE

1997-05-01

The Interactive Computer-Enhanced Remote Viewing System (ICERVS) is a software tool for complex three-dimensional (3-D) visualization and modeling. Its primary purpose is to facilitate the use of robotic and telerobotic systems in remote and/or hazardous environments, where spatial information is provided by 3-D mapping sensors. ICERVS provides a robust, interactive system for viewing sensor data in 3-D and combines this with interactive geometric modeling capabilities that allow an operator to construct CAD models to match the remote environment. Part I of this report traces the development of ICERVS through three evolutionary phases: (1) development of first-generation software to render orthogonalmore » view displays and wireframe models; (2) expansion of this software to include interactive viewpoint control, surface-shaded graphics, material (scalar and nonscalar) property data, cut/slice planes, color and visibility mapping, and generalized object models; (3) demonstration of ICERVS as a tool for the remediation of underground storage tanks (USTs) and the dismantlement of contaminated processing facilities. Part II of this report details the software design of ICERVS, with particular emphasis on its object-oriented architecture and user interface.« less

Can virtual reality improve anatomy education? A randomised controlled study of a computer-generated three-dimensional anatomical ear model.

PubMed

Nicholson, Daren T; Chalk, Colin; Funnell, W Robert J; Daniel, Sam J

2006-11-01

The use of computer-generated 3-dimensional (3-D) anatomical models to teach anatomy has proliferated. However, there is little evidence that these models are educationally effective. The purpose of this study was to test the educational effectiveness of a computer-generated 3-D model of the middle and inner ear. We reconstructed a fully interactive model of the middle and inner ear from a magnetic resonance imaging scan of a human cadaver ear. To test the model's educational usefulness, we conducted a randomised controlled study in which 28 medical students completed a Web-based tutorial on ear anatomy that included the interactive model, while a control group of 29 students took the tutorial without exposure to the model. At the end of the tutorials, both groups were asked a series of 15 quiz questions to evaluate their knowledge of 3-D relationships within the ear. The intervention group's mean score on the quiz was 83%, while that of the control group was 65%. This difference in means was highly significant (P < 0.001). Our findings stand in contrast to the handful of previous randomised controlled trials that evaluated the effects of computer-generated 3-D anatomical models on learning. The equivocal and negative results of these previous studies may be due to the limitations of these studies (such as small sample size) as well as the limitations of the models that were studied (such as a lack of full interactivity). Given our positive results, we believe that further research is warranted concerning the educational effectiveness of computer-generated anatomical models.

The effects of 3D interactive animated graphics on student learning and attitudes in computer-based instruction

NASA Astrophysics Data System (ADS)

Moon, Hye Sun

Visuals are most extensively used as instructional tools in education to present spatially-based information. Recent computer technology allows the generation of 3D animated visuals to extend the presentation in computer-based instruction. Animated visuals in 3D representation not only possess motivational value that promotes positive attitudes toward instruction but also facilitate learning when the subject matter requires dynamic motion and 3D visual cue. In this study, three questions are explored: (1) how 3D graphics affects student learning and attitude, in comparison with 2D graphics; (2) how animated graphics affects student learning and attitude, in comparison with static graphics; and (3) whether the use of 3D graphics, when they are supported by interactive animation, is the most effective visual cues to improve learning and to develop positive attitudes. A total of 145 eighth-grade students participated in a 2 x 2 factorial design study. The subjects were randomly assigned to one of four computer-based instructions: 2D static; 2D animated; 3D static; and 3D animated. The results indicated that: (1) Students in the 3D graphic condition exhibited more positive attitudes toward instruction than those in the 2D graphic condition. No group differences were found between the posttest score of 3D graphic condition and that of 2D graphic condition. However, students in the 3D graphic condition took less time for information retrieval on posttest than those in the 2D graphic condition. (2) Students in the animated graphic condition exhibited slightly more positive attitudes toward instruction than those in the static graphic condition. No group differences were found between the posttest score of animated graphic condition and that of static graphic condition. However, students in the animated graphic condition took less time for information retrieval on posttest than those in the static graphic condition. (3) Students in the 3D animated graphic condition exhibited more positive attitudes toward instruction than those in other treatment conditions (2D static, 2D animated, and 3D static conditions). No group differences were found in the posttest scores among four treatment conditions. However, students in the 3D animated condition took less time for information retrieval on posttest than those in other treatment conditions.

Using a wireless motion controller for 3D medical image catheter interactions

NASA Astrophysics Data System (ADS)

Vitanovski, Dime; Hahn, Dieter; Daum, Volker; Hornegger, Joachim

2009-02-01

State-of-the-art morphological imaging techniques usually provide high resolution 3D images with a huge number of slices. In clinical practice, however, 2D slice-based examinations are still the method of choice even for these large amounts of data. Providing intuitive interaction methods for specific 3D medical visualization applications is therefore a critical feature for clinical imaging applications. For the domain of catheter navigation and surgery planning, it is crucial to assist the physician with appropriate visualization techniques, such as 3D segmentation maps, fly-through cameras or virtual interaction approaches. There has been an ongoing development and improvement for controllers that help to interact with 3D environments in the domain of computer games. These controllers are based on both motion and infrared sensors and are typically used to detect 3D position and orientation. We have investigated how a state-of-the-art wireless motion sensor controller (Wiimote), developed by Nintendo, can be used for catheter navigation and planning purposes. By default the Wiimote controller only measure rough acceleration over a range of +/- 3g with 10% sensitivity and orientation. Therefore, a pose estimation algorithm was developed for computing accurate position and orientation in 3D space regarding 4 Infrared LEDs. Current results show that for the translation it is possible to obtain a mean error of (0.38cm, 0.41cm, 4.94cm) and for the rotation (0.16, 0.28) respectively. Within this paper we introduce a clinical prototype that allows steering of a virtual fly-through camera attached to the catheter tip by the Wii controller on basis of a segmented vessel tree.

S3D: An interactive surface grid generation tool

NASA Technical Reports Server (NTRS)

Luh, Raymond Ching-Chung; Pierce, Lawrence E.; Yip, David

1992-01-01

S3D, an interactive software tool for surface grid generation, is described. S3D provides the means with which a geometry definition based either on a discretized curve set or a rectangular set can be quickly processed towards the generation of a surface grid for computational fluid dynamics (CFD) applications. This is made possible as a result of implementing commonly encountered surface gridding tasks in an environment with a highly efficient and user friendly graphical interface. Some of the more advanced features of S3D include surface-surface intersections, optimized surface domain decomposition and recomposition, and automated propagation of edge distributions to surrounding grids.

Meta!Blast computer game: a pipeline from science to 3D art to education

NASA Astrophysics Data System (ADS)

Schneller, William; Campbell, P. J.; Bassham, Diane; Wurtele, Eve Syrkin

2012-03-01

Meta!Blast (http://www.metablast.org) is designed to address the challenges students often encounter in understanding cell and metabolic biology. Developed by faculty and students in biology, biochemistry, computer science, game design, pedagogy, art and story, Meta!Blast is being created using Maya (http://usa.autodesk.com/maya/) and the Unity 3D (http://unity3d.com/) game engine, for Macs and PCs in classrooms; it has also been exhibited in an immersive environment. Here, we describe the pipeline from protein structural data and holographic information to art to the threedimensional (3D) environment to the game engine, by which we provide a publicly-available interactive 3D cellular world that mimics a photosynthetic plant cell.

High Performance Computing and Cutting-Edge Analysis Can Open New

Science.gov Websites

Realms March 1, 2018 Two people looking at a 3D interactive graphical data the Visualization Center in capabilities to visualize complex, 3D images of the wakes from multiple wind turbines so that we can better

CFL3D Contribution to the AIAA Supersonic Shock Boundary Layer Interaction Workshop

NASA Technical Reports Server (NTRS)

Rumsey, Christopher L.

2010-01-01

This paper documents the CFL3D contribution to the AIAA Supersonic Shock Boundary Layer Interaction Workshop, held in Orlando, Florida in January 2010. CFL3D is a Reynolds-averaged Navier-Stokes code. Four shock boundary layer interaction cases are computed using a one-equation turbulence model widely used for other aerodynamic problems of interest. Two of the cases have experimental data available at the workshop, and two of the cases do not. The effect of grid, flux scheme, and thin-layer approximation are investigated. Comparisons are made to the available experimental data. All four cases exhibit strong three-dimensional behavior in and near the interaction regions, resulting from influences of the tunnel side-walls.

Gust Acoustics Computation with a Space-Time CE/SE Parallel 3D Solver

NASA Technical Reports Server (NTRS)

Wang, X. Y.; Himansu, A.; Chang, S. C.; Jorgenson, P. C. E.; Reddy, D. R. (Technical Monitor)

2002-01-01

The benchmark Problem 2 in Category 3 of the Third Computational Aero-Acoustics (CAA) Workshop is solved using the space-time conservation element and solution element (CE/SE) method. This problem concerns the unsteady response of an isolated finite-span swept flat-plate airfoil bounded by two parallel walls to an incident gust. The acoustic field generated by the interaction of the gust with the flat-plate airfoil is computed by solving the 3D (three-dimensional) Euler equations in the time domain using a parallel version of a 3D CE/SE solver. The effect of the gust orientation on the far-field directivity is studied. Numerical solutions are presented and compared with analytical solutions, showing a reasonable agreement.

Infusion of a Gaming Paradigm into Computer-Aided Engineering Design Tools

DTIC Science & Technology

2012-05-03

Virtual Test Bed (VTB), and the gaming tool, Unity3D . This hybrid gaming environment coupled a three-dimensional (3D) multibody vehicle system model...from Google Earth to the 3D visual front-end fabricated around Unity3D . The hybrid environment was sufficiently developed to support analyses of the...ndFr Cti3r4 G’OjrdFr ctior-2 The VTB simulation of the vehicle dynamics ran concurrently with and interacted with the gaming engine, Unity3D which

Interrogation of patient data delivered to the operating theatre during hepato-pancreatic surgery using high-performance computing.

PubMed

John, Nigel W; McCloy, Rory F; Herrman, Simone

2004-01-01

The Op3D visualization system allows, for the first time, a surgeon in the operating theatre to interrogate patient-specific medical data sets rendered in three dimensions using high-performance computing. The hypothesis of this research is that the success rate of hepato-pancreatic surgical resections can be improved by replacing the light box with an interactive 3D representation of the medical data in the operating theatre. A laptop serves as the client computer and an easy-to-use interface has been developed for the surgeon to interact with and interrogate the patient data. To date, 16 patients have had 3D reconstructions of their DICOM data sets, including preoperative interrogation and planning of surgery. Interrogation of the 3D images live in theatre and comparison with the surgeons' operative findings (including intraoperative ultrasound) led to the operation being abandoned in 25% of cases, adoption of an alternative surgical approach in 25% of cases, and helpful image guidance for successful resection in 50% of cases. The clinical value of the latest generation of scanners and digital imaging techniques cannot be realized unless appropriate dissemination of the images takes place. This project has succeeded in translating the image technology into a user-friendly form and delivers 3D reconstructions of patient-specific data to the "sharp end"-the surgeon undertaking the tumor resection in theatre, in a manner that allows interaction and interpretation. More time interrogating the 3D data sets preoperatively would help reduce the incidence of abandoned operations-this is part of the surgeons' learning curve. We have developed one of the first practical applications to benefit from remote visualization, and certainly the first medical visualization application of this kind.

Interpreting three-dimensional structures from two-dimensional images: a web-based interactive 3D teaching model of surgical liver anatomy

PubMed Central

Crossingham, Jodi L; Jenkinson, Jodie; Woolridge, Nick; Gallinger, Steven; Tait, Gordon A; Moulton, Carol-Anne E

2009-01-01

Background: Given the increasing number of indications for liver surgery and the growing complexity of operations, many trainees in surgical, imaging and related subspecialties require a good working knowledge of the complex intrahepatic anatomy. Computed tomography (CT), the most commonly used liver imaging modality, enhances our understanding of liver anatomy, but comprises a two-dimensional (2D) representation of a complex 3D organ. It is challenging for trainees to acquire the necessary skills for converting these 2D images into 3D mental reconstructions because learning opportunities are limited and internal hepatic anatomy is complicated, asymmetrical and variable. We have created a website that uses interactive 3D models of the liver to assist trainees in understanding the complex spatial anatomy of the liver and to help them create a 3D mental interpretation of this anatomy when viewing CT scans. Methods: Computed tomography scans were imported into DICOM imaging software (OsiriX™) to obtain 3D surface renderings of the liver and its internal structures. Using these 3D renderings as a reference, 3D models of the liver surface and the intrahepatic structures, portal veins, hepatic veins, hepatic arteries and the biliary system were created using 3D modelling software (Cinema 4D™). Results: Using current best practices for creating multimedia tools, a unique, freely available, online learning resource has been developed, entitled Visual Interactive Resource for Teaching, Understanding And Learning Liver Anatomy (VIRTUAL Liver) (http://pie.med.utoronto.ca/VLiver). This website uses interactive 3D models to provide trainees with a constructive resource for learning common liver anatomy and liver segmentation, and facilitates the development of the skills required to mentally reconstruct a 3D version of this anatomy from 2D CT scans. Discussion: Although the intended audience for VIRTUAL Liver consists of residents in various medical and surgical specialties, the website will also be useful for other health care professionals (i.e. radiologists, nurses, hepatologists, radiation oncologists, family doctors) and educators because it provides a comprehensive resource for teaching liver anatomy. PMID:19816618

Development of a stereoscopic three-dimensional drawing application

NASA Astrophysics Data System (ADS)

Carver, Donald E.; McAllister, David F.

1991-08-01

With recent advances in 3-D technology, computer users have the opportunity to work within a natural 3-D environment; a flat panel LCD computer display of this type, the DTI-100M made by Dimension Technologies, Inc., recently went on the market. In a joint venture between DTI and NCSU, an object-oriented 3-D drawing application, 3-D Draw, was developed to address some issues of human interface design for interactive stereo drawing applications. The focus of this paper is to determine some of the procedures a user would naturally expect to follow while working within a true 3-D environment. The paper discusses (1) the interface between the Macintosh II and DTI-100M during implementation of 3-D Draw, including stereo cursor development and presentation of current 2-D systems, with an additional `depth'' parameter, in the 3-D world, (2) problems in general for human interface into the 3-D environment, and (3) necessary functions and/or problems in developing future stereoscopic 3-D operating systems/tools.

A video, text, and speech-driven realistic 3-d virtual head for human-machine interface.

PubMed

Yu, Jun; Wang, Zeng-Fu

2015-05-01

A multiple inputs-driven realistic facial animation system based on 3-D virtual head for human-machine interface is proposed. The system can be driven independently by video, text, and speech, thus can interact with humans through diverse interfaces. The combination of parameterized model and muscular model is used to obtain a tradeoff between computational efficiency and high realism of 3-D facial animation. The online appearance model is used to track 3-D facial motion from video in the framework of particle filtering, and multiple measurements, i.e., pixel color value of input image and Gabor wavelet coefficient of illumination ratio image, are infused to reduce the influence of lighting and person dependence for the construction of online appearance model. The tri-phone model is used to reduce the computational consumption of visual co-articulation in speech synchronized viseme synthesis without sacrificing any performance. The objective and subjective experiments show that the system is suitable for human-machine interaction.

Computer-assisted 3D design software for teaching neuro-ophthalmology of the oculomotor system and training new retinal surgery techniques

NASA Astrophysics Data System (ADS)

Glittenberg, Carl; Binder, Susanne

2004-07-01

Purpose: To create a more effective method of demonstrating complex subject matter in ophthalmology with the use of high end, 3-D, computer aided animation and interactive multimedia technologies. Specifically, to explore the possibilities of demonstrating the complex nature of the neuroophthalmological basics of the human oculomotor system in a clear and non confusing way, and to demonstrate new forms of retinal surgery in a manner that makes the procedures easier to understand for other retinal surgeons. Methods and Materials: Using Reflektions 4.3, Monzoom Pro 4.5, Cinema 4D XL 5.03, Cinema 4D XL 8 Studio Bundle, Mediator 4.0, Mediator Pro 5.03, Fujitsu-Siemens Pentium III and IV, Gericom Webgine laptop, M.G.I. Video Wave 1.0 and 5, Micrografix Picture Publisher 6.0 and 8, Amorphium 1.0, and Blobs for Windows, we created 3-D animations showing the origin, insertion, course, main direction of pull, and auxiliary direction of pull of the six extra-ocular eye muscles. We created 3-D animations that (a) show the intra-cranial path of the relevant oculomotor cranial nerves and which muscles are supplied by them, (b) show which muscles are active in each of the ten lines of sight, (c) demonstrate the various malfunctions of oculomotor systems, as well as (d) show the surgical techniques and the challenges in radial optic neurotomies and subretinal surgeries. Most of the 3-D animations were integrated in interactive multimedia teaching programs. Their effectiveness was compared to conventional teaching methods in a comparative study performed at the University of Vienna. We also performed a survey to examine the response of students being taught with the interactive programs. We are currently in the process of placing most of the animations in an interactive web site in order to make them freely available to everyone who is interested. Results: Although learning how to use complex 3-D computer animation and multimedia authoring software can be very time consuming and frustrating, we found that once the programs are mastered they can be used to create 3-D animations that drastically improve the quality of medical demonstrations. The comparative study showed a significant advantage of using these technologies over conventional teaching methods. The feedback from medical students, doctors, and retinal surgeons was overwhelmingly positive. A strong interest was expressed to have more subjects and techniques demonstrated in this fashion. Conclusion: 3-D computer technologies should be used in the demonstration of all complex medical subjects. More effort and resources need to be given to the development of these technologies that can improve the understanding of medicine for students, doctors, and patients alike.

Capsule endoscope localization based on computer vision technique.

PubMed

Liu, Li; Hu, Chao; Cai, Wentao; Meng, Max Q H

2009-01-01

To build a new type of wireless capsule endoscope with interactive gastrointestinal tract examination, a localization and orientation system is needed for tracking 3D location and 3D orientation of the capsule movement. The magnetic localization and orientation method produces only 5 DOF, but misses the information of rotation angle along capsule's main axis. In this paper, we presented a complementary orientation approach for the capsule endoscope, and the 3D rotation can be determined by applying computer vision technique on the captured endoscopic images. The experimental results show that the complementary orientation method has good accuracy and high feasibility.

Interaction Design and Usability of Learning Spaces in 3D Multi-user Virtual Worlds

NASA Astrophysics Data System (ADS)

Minocha, Shailey; Reeves, Ahmad John

Three-dimensional virtual worlds are multimedia, simulated environments, often managed over the Web, which users can 'inhabit' and interact via their own graphical, self-representations known as 'avatars'. 3D virtual worlds are being used in many applications: education/training, gaming, social networking, marketing and commerce. Second Life is the most widely used 3D virtual world in education. However, problems associated with usability, navigation and way finding in 3D virtual worlds may impact on student learning and engagement. Based on empirical investigations of learning spaces in Second Life, this paper presents design guidelines to improve the usability and ease of navigation in 3D spaces. Methods of data collection include semi-structured interviews with Second Life students, educators and designers. The findings have revealed that design principles from the fields of urban planning, Human- Computer Interaction, Web usability, geography and psychology can influence the design of spaces in 3D multi-user virtual environments.

Electrostatic Steering Accelerates C3d:CR2 Association.

PubMed

Mohan, Rohith R; Huber, Gary A; Morikis, Dimitrios

2016-08-25

Electrostatic effects are ubiquitous in protein interactions and are found to be pervasive in the complement system as well. The interaction between complement fragment C3d and complement receptor 2 (CR2) has evolved to become a link between innate and adaptive immunity. Electrostatic interactions have been suggested to be the driving factor for the association of the C3d:CR2 complex. In this study, we investigate the effects of ionic strength and mutagenesis on the association of C3d:CR2 through Brownian dynamics simulations. We demonstrate that the formation of the C3d:CR2 complex is ionic strength-dependent, suggesting the presence of long-range electrostatic steering that accelerates the complex formation. Electrostatic steering occurs through the interaction of an acidic surface patch in C3d and the positively charged CR2 and is supported by the effects of mutations within the acidic patch of C3d that slow or diminish association. Our data are in agreement with previous experimental mutagenesis and binding studies and computational studies. Although the C3d acidic patch may be locally destabilizing because of unfavorable Coulombic interactions of like charges, it contributes to the acceleration of association. Therefore, acceleration of function through electrostatic steering takes precedence to stability. The site of interaction between C3d and CR2 has been the target for delivery of CR2-bound nanoparticle, antibody, and small molecule biomarkers, as well as potential therapeutics. A detailed knowledge of the physicochemical basis of C3d:CR2 association may be necessary to accelerate biomarker and drug discovery efforts.

Novel 3D/VR interactive environment for MD simulations, visualization and analysis.

PubMed

Doblack, Benjamin N; Allis, Tim; Dávila, Lilian P

2014-12-18

The increasing development of computing (hardware and software) in the last decades has impacted scientific research in many fields including materials science, biology, chemistry and physics among many others. A new computational system for the accurate and fast simulation and 3D/VR visualization of nanostructures is presented here, using the open-source molecular dynamics (MD) computer program LAMMPS. This alternative computational method uses modern graphics processors, NVIDIA CUDA technology and specialized scientific codes to overcome processing speed barriers common to traditional computing methods. In conjunction with a virtual reality system used to model materials, this enhancement allows the addition of accelerated MD simulation capability. The motivation is to provide a novel research environment which simultaneously allows visualization, simulation, modeling and analysis. The research goal is to investigate the structure and properties of inorganic nanostructures (e.g., silica glass nanosprings) under different conditions using this innovative computational system. The work presented outlines a description of the 3D/VR Visualization System and basic components, an overview of important considerations such as the physical environment, details on the setup and use of the novel system, a general procedure for the accelerated MD enhancement, technical information, and relevant remarks. The impact of this work is the creation of a unique computational system combining nanoscale materials simulation, visualization and interactivity in a virtual environment, which is both a research and teaching instrument at UC Merced.

Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis

PubMed Central

Doblack, Benjamin N.; Allis, Tim; Dávila, Lilian P.

2014-01-01

The increasing development of computing (hardware and software) in the last decades has impacted scientific research in many fields including materials science, biology, chemistry and physics among many others. A new computational system for the accurate and fast simulation and 3D/VR visualization of nanostructures is presented here, using the open-source molecular dynamics (MD) computer program LAMMPS. This alternative computational method uses modern graphics processors, NVIDIA CUDA technology and specialized scientific codes to overcome processing speed barriers common to traditional computing methods. In conjunction with a virtual reality system used to model materials, this enhancement allows the addition of accelerated MD simulation capability. The motivation is to provide a novel research environment which simultaneously allows visualization, simulation, modeling and analysis. The research goal is to investigate the structure and properties of inorganic nanostructures (e.g., silica glass nanosprings) under different conditions using this innovative computational system. The work presented outlines a description of the 3D/VR Visualization System and basic components, an overview of important considerations such as the physical environment, details on the setup and use of the novel system, a general procedure for the accelerated MD enhancement, technical information, and relevant remarks. The impact of this work is the creation of a unique computational system combining nanoscale materials simulation, visualization and interactivity in a virtual environment, which is both a research and teaching instrument at UC Merced. PMID:25549300

3DProIN: Protein-Protein Interaction Networks and Structure Visualization.

PubMed

Li, Hui; Liu, Chunmei

2014-06-14

3DProIN is a computational tool to visualize protein-protein interaction networks in both two dimensional (2D) and three dimensional (3D) view. It models protein-protein interactions in a graph and explores the biologically relevant features of the tertiary structures of each protein in the network. Properties such as color, shape and name of each node (protein) of the network can be edited in either 2D or 3D views. 3DProIN is implemented using 3D Java and C programming languages. The internet crawl technique is also used to parse dynamically grasped protein interactions from protein data bank (PDB). It is a java applet component that is embedded in the web page and it can be used on different platforms including Linux, Mac and Window using web browsers such as Firefox, Internet Explorer, Chrome and Safari. It also was converted into a mac app and submitted to the App store as a free app. Mac users can also download the app from our website. 3DProIN is available for academic research at http://bicompute.appspot.com.

Assessment of Spacecraft Systems Integration Using the Electric Propulsion Interactions Code (EPIC)

NASA Technical Reports Server (NTRS)

Mikellides, Ioannis G.; Kuharski, Robert A.; Mandell, Myron J.; Gardner, Barbara M.; Kauffman, William J. (Technical Monitor)

2002-01-01

SAIC is currently developing the Electric Propulsion Interactions Code 'EPIC', an interactive computer tool that allows the construction of a 3-D spacecraft model, and the assessment of interactions between its subsystems and the plume from an electric thruster. EPIC unites different computer tools to address the complexity associated with the interaction processes. This paper describes the overall architecture and capability of EPIC including the physics and algorithms that comprise its various components. Results from selected modeling efforts of different spacecraft-thruster systems are also presented.

Openwebglobe 2: Visualization of Complex 3D-GEODATA in the (mobile) Webbrowser

NASA Astrophysics Data System (ADS)

Christen, M.

2016-06-01

Providing worldwide high resolution data for virtual globes consists of compute and storage intense tasks for processing data. Furthermore, rendering complex 3D-Geodata, such as 3D-City models with an extremely high polygon count and a vast amount of textures at interactive framerates is still a very challenging task, especially on mobile devices. This paper presents an approach for processing, caching and serving massive geospatial data in a cloud-based environment for large scale, out-of-core, highly scalable 3D scene rendering on a web based virtual globe. Cloud computing is used for processing large amounts of geospatial data and also for providing 2D and 3D map data to a large amount of (mobile) web clients. In this paper the approach for processing, rendering and caching very large datasets in the currently developed virtual globe "OpenWebGlobe 2" is shown, which displays 3D-Geodata on nearly every device.

Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes

NASA Astrophysics Data System (ADS)

Maranzana, Andrea; Giordana, Anna; Indarto, Antonius; Tonachini, Glauco; Barone, Vincenzo; Causà, Mauro; Pavone, Michele

2013-12-01

Our purpose is to identify a computational level sufficiently dependable and affordable to assess trends in the interaction of a variety of radical or closed shell unsaturated hydro-carbons A adsorbed on soot platelet models B. These systems, of environmental interest, would unavoidably have rather large sizes, thus prompting to explore in this paper the performances of relatively low-level computational methods and compare them with higher-level reference results. To this end, the interaction of three complexes between non-polar species, vinyl radical, ethyne, or ethene (A) with benzene (B) is studied, since these species, involved themselves in growth processes of polycyclic aromatic hydrocarbons (PAHs) and soot particles, are small enough to allow high-level reference calculations of the interaction energy ΔEAB. Counterpoise-corrected interaction energies ΔEAB are used at all stages. (1) Density Functional Theory (DFT) unconstrained optimizations of the A-B complexes are carried out, using the B3LYP-D, ωB97X-D, and M06-2X functionals, with six basis sets: 6-31G(d), 6-311 (2d,p), and 6-311++G(3df,3pd); aug-cc-pVDZ and aug-cc-pVTZ; N07T. (2) Then, unconstrained optimizations by Møller-Plesset second order Perturbation Theory (MP2), with each basis set, allow subsequent single point Coupled Cluster Singles Doubles and perturbative estimate of the Triples energy computations with the same basis sets [CCSD(T)//MP2]. (3) Based on an additivity assumption of (i) the estimated MP2 energy at the complete basis set limit [EMP2/CBS] and (ii) the higher-order correlation energy effects in passing from MP2 to CCSD(T) at the aug-cc-pVTZ basis set, ΔECC-MP, a CCSD(T)/CBS estimate is obtained and taken as a computational energy reference. At DFT, variations in ΔEAB with basis set are not large for the title molecules, and the three functionals perform rather satisfactorily even with rather small basis sets [6-31G(d) and N07T], exhibiting deviation from the computational reference of less than 1 kcal mol-1. The zero-point vibrational energy corrected estimates Δ(EAB+ZPE), obtained with the three functionals and the 6-31G(d) and N07T basis sets, are compared with experimental D0 measures, when available. In particular, this comparison is finally extended to the naphthalene and coronene dimers and to three π-π associations of different PAHs (R, made by 10, 16, or 24 C atoms) and P (80 C atoms).

Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes.

PubMed

Maranzana, Andrea; Giordana, Anna; Indarto, Antonius; Tonachini, Glauco; Barone, Vincenzo; Causà, Mauro; Pavone, Michele

2013-12-28

Our purpose is to identify a computational level sufficiently dependable and affordable to assess trends in the interaction of a variety of radical or closed shell unsaturated hydro-carbons A adsorbed on soot platelet models B. These systems, of environmental interest, would unavoidably have rather large sizes, thus prompting to explore in this paper the performances of relatively low-level computational methods and compare them with higher-level reference results. To this end, the interaction of three complexes between non-polar species, vinyl radical, ethyne, or ethene (A) with benzene (B) is studied, since these species, involved themselves in growth processes of polycyclic aromatic hydrocarbons (PAHs) and soot particles, are small enough to allow high-level reference calculations of the interaction energy ΔEAB. Counterpoise-corrected interaction energies ΔEAB are used at all stages. (1) Density Functional Theory (DFT) unconstrained optimizations of the A-B complexes are carried out, using the B3LYP-D, ωB97X-D, and M06-2X functionals, with six basis sets: 6-31G(d), 6-311 (2d,p), and 6-311++G(3df,3pd); aug-cc-pVDZ and aug-cc-pVTZ; N07T. (2) Then, unconstrained optimizations by Møller-Plesset second order Perturbation Theory (MP2), with each basis set, allow subsequent single point Coupled Cluster Singles Doubles and perturbative estimate of the Triples energy computations with the same basis sets [CCSD(T)//MP2]. (3) Based on an additivity assumption of (i) the estimated MP2 energy at the complete basis set limit [EMP2/CBS] and (ii) the higher-order correlation energy effects in passing from MP2 to CCSD(T) at the aug-cc-pVTZ basis set, ΔECC-MP, a CCSD(T)/CBS estimate is obtained and taken as a computational energy reference. At DFT, variations in ΔEAB with basis set are not large for the title molecules, and the three functionals perform rather satisfactorily even with rather small basis sets [6-31G(d) and N07T], exhibiting deviation from the computational reference of less than 1 kcal mol(-1). The zero-point vibrational energy corrected estimates Δ(EAB+ZPE), obtained with the three functionals and the 6-31G(d) and N07T basis sets, are compared with experimental D0 measures, when available. In particular, this comparison is finally extended to the naphthalene and coronene dimers and to three π-π associations of different PAHs (R, made by 10, 16, or 24 C atoms) and P (80 C atoms).

Cortical Dynamics of Figure-Ground Separation in Response to 2D Pictures and 3D Scenes: How V2 Combines Border Ownership, Stereoscopic Cues, and Gestalt Grouping Rules

PubMed Central

Grossberg, Stephen

2016-01-01

The FACADE model, and its laminar cortical realization and extension in the 3D LAMINART model, have explained, simulated, and predicted many perceptual and neurobiological data about how the visual cortex carries out 3D vision and figure-ground perception, and how these cortical mechanisms enable 2D pictures to generate 3D percepts of occluding and occluded objects. In particular, these models have proposed how border ownership occurs, but have not yet explicitly explained the correlation between multiple properties of border ownership neurons in cortical area V2 that were reported in a remarkable series of neurophysiological experiments by von der Heydt and his colleagues; namely, border ownership, contrast preference, binocular stereoscopic information, selectivity for side-of-figure, Gestalt rules, and strength of attentional modulation, as well as the time course during which such properties arise. This article shows how, by combining 3D LAMINART properties that were discovered in two parallel streams of research, a unified explanation of these properties emerges. This explanation proposes, moreover, how these properties contribute to the generation of consciously seen 3D surfaces. The first research stream models how processes like 3D boundary grouping and surface filling-in interact in multiple stages within and between the V1 interblob—V2 interstripe—V4 cortical stream and the V1 blob—V2 thin stripe—V4 cortical stream, respectively. Of particular importance for understanding figure-ground separation is how these cortical interactions convert computationally complementary boundary and surface mechanisms into a consistent conscious percept, including the critical use of surface contour feedback signals from surface representations in V2 thin stripes to boundary representations in V2 interstripes. Remarkably, key figure-ground properties emerge from these feedback interactions. The second research stream shows how cells that compute absolute disparity in cortical area V1 are transformed into cells that compute relative disparity in cortical area V2. Relative disparity is a more invariant measure of an object's depth and 3D shape, and is sensitive to figure-ground properties. PMID:26858665

Cortical Dynamics of Figure-Ground Separation in Response to 2D Pictures and 3D Scenes: How V2 Combines Border Ownership, Stereoscopic Cues, and Gestalt Grouping Rules.

PubMed

Grossberg, Stephen

2015-01-01

The FACADE model, and its laminar cortical realization and extension in the 3D LAMINART model, have explained, simulated, and predicted many perceptual and neurobiological data about how the visual cortex carries out 3D vision and figure-ground perception, and how these cortical mechanisms enable 2D pictures to generate 3D percepts of occluding and occluded objects. In particular, these models have proposed how border ownership occurs, but have not yet explicitly explained the correlation between multiple properties of border ownership neurons in cortical area V2 that were reported in a remarkable series of neurophysiological experiments by von der Heydt and his colleagues; namely, border ownership, contrast preference, binocular stereoscopic information, selectivity for side-of-figure, Gestalt rules, and strength of attentional modulation, as well as the time course during which such properties arise. This article shows how, by combining 3D LAMINART properties that were discovered in two parallel streams of research, a unified explanation of these properties emerges. This explanation proposes, moreover, how these properties contribute to the generation of consciously seen 3D surfaces. The first research stream models how processes like 3D boundary grouping and surface filling-in interact in multiple stages within and between the V1 interblob-V2 interstripe-V4 cortical stream and the V1 blob-V2 thin stripe-V4 cortical stream, respectively. Of particular importance for understanding figure-ground separation is how these cortical interactions convert computationally complementary boundary and surface mechanisms into a consistent conscious percept, including the critical use of surface contour feedback signals from surface representations in V2 thin stripes to boundary representations in V2 interstripes. Remarkably, key figure-ground properties emerge from these feedback interactions. The second research stream shows how cells that compute absolute disparity in cortical area V1 are transformed into cells that compute relative disparity in cortical area V2. Relative disparity is a more invariant measure of an object's depth and 3D shape, and is sensitive to figure-ground properties.

Methods for 2-D and 3-D Endobronchial Ultrasound Image Segmentation.

PubMed

Zang, Xiaonan; Bascom, Rebecca; Gilbert, Christopher; Toth, Jennifer; Higgins, William

2016-07-01

Endobronchial ultrasound (EBUS) is now commonly used for cancer-staging bronchoscopy. Unfortunately, EBUS is challenging to use and interpreting EBUS video sequences is difficult. Other ultrasound imaging domains, hampered by related difficulties, have benefited from computer-based image-segmentation methods. Yet, so far, no such methods have been proposed for EBUS. We propose image-segmentation methods for 2-D EBUS frames and 3-D EBUS sequences. Our 2-D method adapts the fast-marching level-set process, anisotropic diffusion, and region growing to the problem of segmenting 2-D EBUS frames. Our 3-D method builds upon the 2-D method while also incorporating the geodesic level-set process for segmenting EBUS sequences. Tests with lung-cancer patient data showed that the methods ran fully automatically for nearly 80% of test cases. For the remaining cases, the only user-interaction required was the selection of a seed point. When compared to ground-truth segmentations, the 2-D method achieved an overall Dice index = 90.0% ±4.9%, while the 3-D method achieved an overall Dice index = 83.9 ± 6.0%. In addition, the computation time (2-D, 0.070 s/frame; 3-D, 0.088 s/frame) was two orders of magnitude faster than interactive contour definition. Finally, we demonstrate the potential of the methods for EBUS localization in a multimodal image-guided bronchoscopy system.

Three-Dimensional Media Technologies: Potentials for Study in Visual Literacy.

ERIC Educational Resources Information Center

Thwaites, Hal

This paper presents an overview of three-dimensional media technologies (3Dmt). Many of the new 3Dmt are the direct result of interactions of computing, communications, and imaging technologies. Computer graphics are particularly well suited to the creation of 3D images due to the high resolution and programmable nature of the current displays.…

Electrostatic contributions drive the interaction between Staphylococcus aureus protein Efb-C and its complement target C3d.

PubMed

Haspel, Nurit; Ricklin, Daniel; Geisbrecht, Brian V; Kavraki, Lydia E; Lambris, John D

2008-11-01

The C3-inhibitory domain of Staphylococcus aureus extracellular fibrinogen-binding protein (Efb-C) defines a novel three-helix bundle motif that regulates complement activation. Previous crystallographic studies of Efb-C bound to its cognate subdomain of human C3 (C3d) identified Arg-131 and Asn-138 of Efb-C as key residues for its activity. In order to characterize more completely the physical and chemical driving forces behind this important interaction, we employed in this study a combination of structural, biophysical, and computational methods to analyze the interaction of C3d with Efb-C and the single-point mutants R131A and N138A. Our results show that while these mutations do not drastically affect the structure of the Efb-C/C3d recognition complex, they have significant adverse effects on both the thermodynamic and kinetic profiles of the resulting complexes. We also characterized other key interactions along the Efb-C/C3d binding interface and found an intricate network of salt bridges and hydrogen bonds that anchor Efb-C to C3d, resulting in its potent complement inhibitory properties.

Computer system for definition of the quantitative geometry of musculature from CT images.

PubMed

Daniel, Matej; Iglic, Ales; Kralj-Iglic, Veronika; Konvicková, Svatava

2005-02-01

The computer system for quantitative determination of musculoskeletal geometry from computer tomography (CT) images has been developed. The computer system processes series of CT images to obtain three-dimensional (3D) model of bony structures where the effective muscle fibres can be interactively defined. Presented computer system has flexible modular structure and is suitable also for educational purposes.

Majority logic gate for 3D magnetic computing.

PubMed

Eichwald, Irina; Breitkreutz, Stephan; Ziemys, Grazvydas; Csaba, György; Porod, Wolfgang; Becherer, Markus

2014-08-22

For decades now, microelectronic circuits have been exclusively built from transistors. An alternative way is to use nano-scaled magnets for the realization of digital circuits. This technology, known as nanomagnetic logic (NML), may offer significant improvements in terms of power consumption and integration densities. Further advantages of NML are: non-volatility, radiation hardness, and operation at room temperature. Recent research focuses on the three-dimensional (3D) integration of nanomagnets. Here we show, for the first time, a 3D programmable magnetic logic gate. Its computing operation is based on physically field-interacting nanometer-scaled magnets arranged in a 3D manner. The magnets possess a bistable magnetization state representing the Boolean logic states '0' and '1.' Magneto-optical and magnetic force microscopy measurements prove the correct operation of the gate over many computing cycles. Furthermore, micromagnetic simulations confirm the correct functionality of the gate even for a size in the nanometer-domain. The presented device demonstrates the potential of NML for three-dimensional digital computing, enabling the highest integration densities.

Dual-dimensional microscopy: real-time in vivo three-dimensional observation method using high-resolution light-field microscopy and light-field display.

PubMed

Kim, Jonghyun; Moon, Seokil; Jeong, Youngmo; Jang, Changwon; Kim, Youngmin; Lee, Byoungho

2018-06-01

Here, we present dual-dimensional microscopy that captures both two-dimensional (2-D) and light-field images of an in-vivo sample simultaneously, synthesizes an upsampled light-field image in real time, and visualizes it with a computational light-field display system in real time. Compared with conventional light-field microscopy, the additional 2-D image greatly enhances the lateral resolution at the native object plane up to the diffraction limit and compensates for the image degradation at the native object plane. The whole process from capturing to displaying is done in real time with the parallel computation algorithm, which enables the observation of the sample's three-dimensional (3-D) movement and direct interaction with the in-vivo sample. We demonstrate a real-time 3-D interactive experiment with Caenorhabditis elegans. (2018) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE).

Acquisition of a Thermophoresis Instrument for Molecular Association Thermodynamic Studies

DTIC Science & Technology

2015-05-20

using NAMD.27 Crystallographic structures of C3d ( PDB code 1C3D) and C3d-CR2 ( PDB code 3OED) were obtained from the protein data bank ( PDB ).28 Missing...This project is funded by DTRA (Defense Threat Reduction Agency) and aims to develop new multienzyme structures for the controlled destruction of...enable detection. Pharmacophore models were developed based on known C3d-ligand interactions and information from computational analysis of structural

Construction of a three-dimensional interactive model of the skull base and cranial nerves.

PubMed

Kakizawa, Yukinari; Hongo, Kazuhiro; Rhoton, Albert L

2007-05-01

The goal was to develop an interactive three-dimensional (3-D) computerized anatomic model of the skull base for teaching microneurosurgical anatomy and for operative planning. The 3-D model was constructed using commercially available software (Maya 6.0 Unlimited; Alias Systems Corp., Delaware, MD), a personal computer, four cranial specimens, and six dry bones. Photographs from at least two angles of the superior and lateral views were imported to the 3-D software. Many photographs were needed to produce the model in anatomically complex areas. Careful dissection was needed to expose important structures in the two views. Landmarks, including foramen, bone, and dura mater, were used as reference points. The 3-D model of the skull base and related structures was constructed using more than 300,000 remodeled polygons. The model can be viewed from any angle. It can be rotated 360 degrees in any plane using any structure as the focal point of rotation. The model can be reduced or enlarged using the zoom function. Variable transparencies could be assigned to any structures so that the structures at any level can be seen. Anatomic labels can be attached to the structures in the 3-D model for educational purposes. This computer-generated 3-D model can be observed and studied repeatedly without the time limitations and stresses imposed by surgery. This model may offer the potential to create interactive surgical exercises useful in evaluating multiple surgical routes to specific target areas in the skull base.

OSIRIS - an object-oriented parallel 3D PIC code for modeling laser and particle beam-plasma interaction

NASA Astrophysics Data System (ADS)

Hemker, Roy

1999-11-01

The advances in computational speed make it now possible to do full 3D PIC simulations of laser plasma and beam plasma interactions, but at the same time the increased complexity of these problems makes it necessary to apply modern approaches like object oriented programming to the development of simulation codes. We report here on our progress in developing an object oriented parallel 3D PIC code using Fortran 90. In its current state the code contains algorithms for 1D, 2D, and 3D simulations in cartesian coordinates and for 2D cylindrically-symmetric geometry. For all of these algorithms the code allows for a moving simulation window and arbitrary domain decomposition for any number of dimensions. Recent 3D simulation results on the propagation of intense laser and electron beams through plasmas will be presented.

Inlets, ducts, and nozzles

NASA Technical Reports Server (NTRS)

Abbott, John M.; Anderson, Bernhard H.; Rice, Edward J.

1990-01-01

The internal fluid mechanics research program in inlets, ducts, and nozzles consists of a balanced effort between the development of computational tools (both parabolized Navier-Stokes and full Navier-Stokes) and the conduct of experimental research. The experiments are designed to better understand the fluid flow physics, to develop new or improved flow models, and to provide benchmark quality data sets for validation of the computational methods. The inlet, duct, and nozzle research program is described according to three major classifications of flow phenomena: (1) highly 3-D flow fields; (2) shock-boundary-layer interactions; and (3) shear layer control. Specific examples of current and future elements of the research program are described for each of these phenomenon. In particular, the highly 3-D flow field phenomenon is highlighted by describing the computational and experimental research program in transition ducts having a round-to-rectangular area variation. In the case of shock-boundary-layer interactions, the specific details of research for normal shock-boundary-layer interactions are described. For shear layer control, research in vortex generators and the use of aerodynamic excitation for enhancement of the jet mixing process are described.

Computational and Experimental Study of Supersonic Nozzle Flow and Shock Interactions

NASA Technical Reports Server (NTRS)

Carter, Melissa B.; Elmiligui, Alaa A.; Nayani, Sudheer N.; Castner, Ray; Bruce, Walter E., IV; Inskeep, Jacob

2015-01-01

This study focused on the capability of NASA Tetrahedral Unstructured Software System's CFD code USM3D capability to predict the interaction between a shock and supersonic plume flow. Previous studies, published in 2004, 2009 and 2013, investigated USM3D's supersonic plume flow results versus historical experimental data. This current study builds on that research by utilizing the best practices from the early papers for properly capturing the plume flow and then adding a wedge acting as a shock generator. This computational study is in conjunction with experimental tests conducted at the Glenn Research Center 1'x1' Supersonic Wind Tunnel. The comparison of the computational and experimental data shows good agreement for location and strength of the shocks although there are vertical shifts between the data sets that may be do to the measurement technique.

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.

Reconstituted Three-Dimensional Interactive Imaging

NASA Technical Reports Server (NTRS)

Hamilton, Joseph; Foley, Theodore; Duncavage, Thomas; Mayes, Terrence

2010-01-01

A method combines two-dimensional images, enhancing the images as well as rendering a 3D, enhanced, interactive computer image or visual model. Any advanced compiler can be used in conjunction with any graphics library package for this method, which is intended to take digitized images and virtually stack them so that they can be interactively viewed as a set of slices. This innovation can take multiple image sources (film or digital) and create a "transparent" image with higher densities in the image being less transparent. The images are then stacked such that an apparent 3D object is created in virtual space for interactive review of the set of images. This innovation can be used with any application where 3D images are taken as slices of a larger object. These could include machines, materials for inspection, geological objects, or human scanning. Illuminous values were stacked into planes with different transparency levels of tissues. These transparency levels can use multiple energy levels, such as density of CT scans or radioactive density. A desktop computer with enough video memory to produce the image is capable of this work. The memory changes with the size and resolution of the desired images to be stacked and viewed.

Improving Online Interactions: Lessons from an Online Anatomy Course with a Laboratory for Undergraduate Students.

PubMed

Attardi, Stefanie M; Barbeau, Michele L; Rogers, Kem A

2018-03-01

An online section of a face-to-face (F2F) undergraduate (bachelor's level) anatomy course with a prosection laboratory was offered in 2013-2014. Lectures for F2F students (353) were broadcast to online students (138) using Blackboard Collaborate (BBC) virtual classroom. Online laboratories were offered using BBC and three-dimensional (3D) anatomical computer models. This iteration of the course was modified from the previous year to improve online student-teacher and student-student interactions. Students were divided into laboratory groups that rotated through virtual breakout rooms, giving them the opportunity to interact with three instructors. The objectives were to assess student performance outcomes, perceptions of student-teacher and student-student interactions, methods of peer interaction, and helpfulness of the 3D computer models. Final grades were statistically identical between the online and F2F groups. There were strong, positive correlations between incoming grade average and final anatomy grade in both groups, suggesting prior academic performance, and not delivery format, predicts anatomy grades. Quantitative student perception surveys (273 F2F; 101 online) revealed that both groups agreed they were engaged by teachers, could interact socially with teachers and peers, and ask them questions in both the lecture and laboratory sessions, though agreement was significantly greater for the F2F students in most comparisons. The most common methods of peer communication were texting, Facebook, and meeting F2F. The perceived helpfulness of the 3D computer models improved from the previous year. While virtual breakout rooms can be used to adequately replace traditional prosection laboratories and improve interactions, they are not equivalent to F2F laboratories. Anat Sci Educ. © 2018 American Association of Anatomists. © 2018 American Association of Anatomists.

Electrostatic Steering Accelerates C3d:CR2 Association

PubMed Central

2016-01-01

Electrostatic effects are ubiquitous in protein interactions and are found to be pervasive in the complement system as well. The interaction between complement fragment C3d and complement receptor 2 (CR2) has evolved to become a link between innate and adaptive immunity. Electrostatic interactions have been suggested to be the driving factor for the association of the C3d:CR2 complex. In this study, we investigate the effects of ionic strength and mutagenesis on the association of C3d:CR2 through Brownian dynamics simulations. We demonstrate that the formation of the C3d:CR2 complex is ionic strength-dependent, suggesting the presence of long-range electrostatic steering that accelerates the complex formation. Electrostatic steering occurs through the interaction of an acidic surface patch in C3d and the positively charged CR2 and is supported by the effects of mutations within the acidic patch of C3d that slow or diminish association. Our data are in agreement with previous experimental mutagenesis and binding studies and computational studies. Although the C3d acidic patch may be locally destabilizing because of unfavorable Coulombic interactions of like charges, it contributes to the acceleration of association. Therefore, acceleration of function through electrostatic steering takes precedence to stability. The site of interaction between C3d and CR2 has been the target for delivery of CR2-bound nanoparticle, antibody, and small molecule biomarkers, as well as potential therapeutics. A detailed knowledge of the physicochemical basis of C3d:CR2 association may be necessary to accelerate biomarker and drug discovery efforts. PMID:27092816

The GPRIME approach to finite element modeling

NASA Technical Reports Server (NTRS)

Wallace, D. R.; Mckee, J. H.; Hurwitz, M. M.

1983-01-01

GPRIME, an interactive modeling system, runs on the CDC 6000 computers and the DEC VAX 11/780 minicomputer. This system includes three components: (1) GPRIME, a user friendly geometric language and a processor to translate that language into geometric entities, (2) GGEN, an interactive data generator for 2-D models; and (3) SOLIDGEN, a 3-D solid modeling program. Each component has a computer user interface of an extensive command set. All of these programs make use of a comprehensive B-spline mathematics subroutine library, which can be used for a wide variety of interpolation problems and other geometric calculations. Many other user aids, such as automatic saving of the geometric and finite element data bases and hidden line removal, are available. This interactive finite element modeling capability can produce a complete finite element model, producing an output file of grid and element data.

Viscous wing theory development. Volume 1: Analysis, method and results

NASA Technical Reports Server (NTRS)

Chow, R. R.; Melnik, R. E.; Marconi, F.; Steinhoff, J.

1986-01-01

Viscous transonic flows at large Reynolds numbers over 3-D wings were analyzed using a zonal viscid-inviscid interaction approach. A new numerical AFZ scheme was developed in conjunction with the finite volume formulation for the solution of the inviscid full-potential equation. A special far-field asymptotic boundary condition was developed and a second-order artificial viscosity included for an improved inviscid solution methodology. The integral method was used for the laminar/turbulent boundary layer and 3-D viscous wake calculation. The interaction calculation included the coupling conditions of the source flux due to the wing surface boundary layer, the flux jump due to the viscous wake, and the wake curvature effect. A method was also devised incorporating the 2-D trailing edge strong interaction solution for the normal pressure correction near the trailing edge region. A fully automated computer program was developed to perform the proposed method with one scalar version to be used on an IBM-3081 and two vectorized versions on Cray-1 and Cyber-205 computers.

Confinement-induced p-wave resonances from s-wave interactions

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

Nishida, Yusuke; Tan, Shina; School of Physics, Georgia Institute of Technology, Atlanta, Georgia 30332

2010-12-15

We show that a purely s-wave interaction in three dimensions (3D) can induce higher partial-wave resonances in mixed dimensions. We develop two-body scattering theories in all three cases of 0D-3D, 1D-3D, and 2D-3D mixtures and determine the positions of higher partial-wave resonances in terms of the 3D s-wave scattering length assuming a harmonic confinement potential. We also compute the low-energy scattering parameters in the p-wave channel (scattering volume and effective momentum) that are necessary for the low-energy effective theory of the p-wave resonance. We point out that some of the resonances observed in the Florence group experiment [Phys. Rev. Lett.more » 104, 153202 (2010)] can be interpreted as the p-wave resonances in the 2D-3D mixed dimensions. Our study paves the way for a variety of physics, such as Anderson localization of matter waves under p-wave resonant scatterers.« less

Taking Venus models to new dimensions.

NASA Astrophysics Data System (ADS)

Murawski, K.

1997-11-01

Space plasma physicists in Poland and Japan have gained new insights into the interaction between the solar wind and Venus. Computer simulations of this 3D global interaction between the solar wind and nonmagnetized bodies have enabled greater understanding of the large-scale processes involved in such phenomena. A model that offers improved understanding of the solar wind interaction with Venus (as well as other nonmagnetized bodies impacted by the solar wind) has been developed. In this model, the interaction of the solar wind with the ionosphere of Venus is studied by calculating numerical solutions of the 3D MHD equations for two-component, chemically reactive plasma. The author describes the innovative model.

Three-dimensional potential energy surface of selected carbohydrates' CH/π dispersion interactions calculated by high-level quantum mechanical methods.

PubMed

Kozmon, Stanislav; Matuška, Radek; Spiwok, Vojtěch; Koča, Jaroslav

2011-05-09

In this study we present the first systematic computational three-dimensional scan of carbohydrate hydrophobic patches for the ability to interact through CH/π dispersion interactions. The carbohydrates β-d-glucopyranose, β-d-mannopyranose and α-l-fucopyranose were studied in a complex with a benzene molecule, which served as a model of the CH/π interaction in carbohydrate/protein complexes. The 3D relaxed scans were performed at the SCC-DFTB-D level with 3 757 grid points for both carbohydrate hydrophobic sides. The interaction energy of all grid points was recalculated at the DFT-D BP/def2-TZVPP level. The results obtained clearly show highly delimited and separated areas around each CH group, with an interaction energy up to -5.40 kcal mol(-1) . The results also show that with increasing H⋅⋅⋅π distance these delimited areas merge and form one larger region, which covers all hydrogen atoms on that specific carbohydrate side. Simultaneously, the interaction becomes weaker with an energy of -2.5 kcal mol(-1) . All local energy minima were optimized at the DFT-D BP/def2-TZVPP level and the interaction energies of these complexes were refined by use of the high-level ab initio computation at the CCSD(T)/CBS level. Results obtained from the optimization suggest that the CH group hydrogen atoms are not equivalent and the interaction energy at the CCSD(T)/CBS level range from -3.54 to -5.40 kcal mol(-1) . These results also reveal that the optimal H⋅⋅⋅π distance for the CH/π dispersion interaction is approximately (2.310±0.030) Å, and the angle defined as carbon-hydrogen-benzene geometrical centre is (180±30)°. These results reveal that whereas the dispersion interactions with the lowest interaction energies are quite strictly located in space, the slightly higher interaction energy regions adopt a much larger space. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

CFD research and systems in Kawasaki Heavy Industries and its future prospects

NASA Astrophysics Data System (ADS)

Hiraoka, Koichi

1990-09-01

KHI Computational Fluid Dynamics (CFD) system is composed of VP100 computer and 2-D and 3-D Euler and/or Navier-Stokes (NS) analysis softwares. For KHI, this system has become a very powerful aerodynamic tool together with the Kawasaki 1 m Transonic Wind Tunnel. The 2-D Euler/NS software, developed in-house, is fully automated, requires no special skill, and was successfully applied to the design of YXX high lift devices and SST supersonic inlet, etc. The 3-D Euler/NS software, developed under joint research with NAL, has an interactively operated Multi-Block type grid generator and can effectively generate grids around complex airplane shapes. Due to the main memory size limitation, 3-D analysis of relatively simple shape, such as SST wing-body, was computed in-house on VP100, otherwise, such as detailed 3-D analyses of ASUKA and HOPE, were computed on NAL VP400, which is 10 times more powerful than VP100, under KHI-NAL joint research. These analysis results have very good correlation with experimental results. However, the present CFD system is less productive than wind tunnel and has applicability limitations.

3D Aerosol-Cloud Radiative Interaction Observed in Collocated MODIS and ASTER Images of Cumulus Cloud Fields

NASA Technical Reports Server (NTRS)

Wen, Guoyong; Marshak, Alexander; Cahalan, Robert F.; Remer, Lorraine A.; Kleidman, Richard G.

2007-01-01

3D aerosol-cloud interaction is examined by analyzing two images containing cumulus clouds in biomass burning regions in Brazil. The research consists of two parts. The first part focuses on identifying 3D clo ud impacts on the reflectance of pixel selected for the MODIS aerosol retrieval based purely on observations. The second part of the resea rch combines the observations with radiative transfer computations to identify key parameters in 3D aerosol-cloud interaction. We found that 3D cloud-induced enhancement depends on optical properties of nearb y clouds as well as wavelength. The enhancement is too large to be ig nored. Associated biased error in 1D aerosol optical thickness retrie val ranges from 50% to 140% depending on wavelength and optical prope rties of nearby clouds as well as aerosol optical thickness. We caution the community to be prudent when applying 1D approximations in comp uting solar radiation in dear regions adjacent to clouds or when usin g traditional retrieved aerosol optical thickness in aerosol indirect effect research.

3D Printing technology over a drug delivery for tissue engineering.

PubMed

Lee, Jin Woo; Cho, Dong-Woo

2015-01-01

Many researchers have attempted to use computer-aided design (CAD) and computer-aided manufacturing (CAM) to realize a scaffold that provides a three-dimensional (3D) environment for regeneration of tissues and organs. As a result, several 3D printing technologies, including stereolithography, deposition modeling, inkjet-based printing and selective laser sintering have been developed. Because these 3D printing technologies use computers for design and fabrication, and they can fabricate 3D scaffolds as designed; as a consequence, they can be standardized. Growth of target tissues and organs requires the presence of appropriate growth factors, so fabrication of 3Dscaffold systems that release these biomolecules has been explored. A drug delivery system (DDS) that administrates a pharmaceutical compound to achieve a therapeutic effect in cells, animals and humans is a key technology that delivers biomolecules without side effects caused by excessive doses. 3D printing technologies and DDSs have been assembled successfully, so new possibilities for improved tissue regeneration have been suggested. If the interaction between cells and scaffold system with biomolecules can be understood and controlled, and if an optimal 3D tissue regenerating environment is realized, 3D printing technologies will become an important aspect of tissue engineering research in the near future.

Computationally efficient methods for modelling laser wakefield acceleration in the blowout regime

NASA Astrophysics Data System (ADS)

Cowan, B. M.; Kalmykov, S. Y.; Beck, A.; Davoine, X.; Bunkers, K.; Lifschitz, A. F.; Lefebvre, E.; Bruhwiler, D. L.; Shadwick, B. A.; Umstadter, D. P.; Umstadter

2012-08-01

Electron self-injection and acceleration until dephasing in the blowout regime is studied for a set of initial conditions typical of recent experiments with 100-terawatt-class lasers. Two different approaches to computationally efficient, fully explicit, 3D particle-in-cell modelling are examined. First, the Cartesian code vorpal (Nieter, C. and Cary, J. R. 2004 VORPAL: a versatile plasma simulation code. J. Comput. Phys. 196, 538) using a perfect-dispersion electromagnetic solver precisely describes the laser pulse and bubble dynamics, taking advantage of coarser resolution in the propagation direction, with a proportionally larger time step. Using third-order splines for macroparticles helps suppress the sampling noise while keeping the usage of computational resources modest. The second way to reduce the simulation load is using reduced-geometry codes. In our case, the quasi-cylindrical code calder-circ (Lifschitz, A. F. et al. 2009 Particle-in-cell modelling of laser-plasma interaction using Fourier decomposition. J. Comput. Phys. 228(5), 1803-1814) uses decomposition of fields and currents into a set of poloidal modes, while the macroparticles move in the Cartesian 3D space. Cylindrical symmetry of the interaction allows using just two modes, reducing the computational load to roughly that of a planar Cartesian simulation while preserving the 3D nature of the interaction. This significant economy of resources allows using fine resolution in the direction of propagation and a small time step, making numerical dispersion vanishingly small, together with a large number of particles per cell, enabling good particle statistics. Quantitative agreement of two simulations indicates that these are free of numerical artefacts. Both approaches thus retrieve the physically correct evolution of the plasma bubble, recovering the intrinsic connection of electron self-injection to the nonlinear optical evolution of the driver.

Ab initio RNA folding by discrete molecular dynamics: From structure prediction to folding mechanisms

PubMed Central

Ding, Feng; Sharma, Shantanu; Chalasani, Poornima; Demidov, Vadim V.; Broude, Natalia E.; Dokholyan, Nikolay V.

2008-01-01

RNA molecules with novel functions have revived interest in the accurate prediction of RNA three-dimensional (3D) structure and folding dynamics. However, existing methods are inefficient in automated 3D structure prediction. Here, we report a robust computational approach for rapid folding of RNA molecules. We develop a simplified RNA model for discrete molecular dynamics (DMD) simulations, incorporating base-pairing and base-stacking interactions. We demonstrate correct folding of 150 structurally diverse RNA sequences. The majority of DMD-predicted 3D structures have <4 Å deviations from experimental structures. The secondary structures corresponding to the predicted 3D structures consist of 94% native base-pair interactions. Folding thermodynamics and kinetics of tRNAPhe, pseudoknots, and mRNA fragments in DMD simulations are in agreement with previous experimental findings. Folding of RNA molecules features transient, non-native conformations, suggesting non-hierarchical RNA folding. Our method allows rapid conformational sampling of RNA folding, with computational time increasing linearly with RNA length. We envision this approach as a promising tool for RNA structural and functional analyses. PMID:18456842

Multiphase fluid-solid coupled analysis of shock-bubble-stone interaction in shockwave lithotripsy.

PubMed

Wang, Kevin G

2017-10-01

A novel multiphase fluid-solid-coupled computational framework is applied to investigate the interaction of a kidney stone immersed in liquid with a lithotripsy shock wave (LSW) and a gas bubble near the stone. The main objective is to elucidate the effects of a bubble in the shock path to the elastic and fracture behaviors of the stone. The computational framework couples a finite volume 2-phase computational fluid dynamics solver with a finite element computational solid dynamics solver. The surface of the stone is represented as a dynamic embedded boundary in the computational fluid dynamics solver. The evolution of the bubble surface is captured by solving the level set equation. The interface conditions at the surfaces of the stone and the bubble are enforced through the construction and solution of local fluid-solid and 2-fluid Riemann problems. This computational framework is first verified for 3 example problems including a 1D multimaterial Riemann problem, a 3D shock-stone interaction problem, and a 3D shock-bubble interaction problem. Next, a series of shock-bubble-stone-coupled simulations are presented. This study suggests that the dynamic response of a bubble to LSW varies dramatically depending on its initial size. Bubbles with an initial radius smaller than a threshold collapse within 1 μs after the passage of LSW, whereas larger bubbles do not. For a typical LSW generated by an electrohydraulic lithotripter (p max  = 35.0MPa, p min  =- 10.1MPa), this threshold is approximately 0.12mm. Moreover, this study suggests that a noncollapsing bubble imposes a negative effect on stone fracture as it shields part of the LSW from the stone. On the other hand, a collapsing bubble may promote fracture on the proximal surface of the stone, yet hinder fracture from stone interior. Copyright © 2016 John Wiley & Sons, Ltd.

3D liver volume reconstructed for palpation training.

PubMed

Tibamoso, Gerardo; Perez-Gutierrez, Byron; Uribe-Quevedo, Alvaro

2013-01-01

Virtual Reality systems for medical procedures such as the palpation of different organs, requires fast, robust, accurate and reliable computational methods for providing realism during interaction with the 3D biological models. This paper presents the segmentation, reconstruction and palpation simulation of a healthy liver volume as a tool for training. The chosen method considers the mechanical characteristics and liver properties for correctly simulating palpation interactions, which results appropriate as a complementary tool for training medical students in familiarizing with the liver anatomy.

Computational Analysis of Ares I Roll Control System Jet Interaction Effects on Rolling Moment

NASA Technical Reports Server (NTRS)

Deere, Karen A.; Pao, S. Paul; Abdol-Hamid, Khaled S.

2011-01-01

The computational flow solver USM3D was used to investigate the jet interaction effects from the roll control system on the rolling moment of the Ares I full protuberance configuration at wind tunnel Reynolds numbers. Solutions were computed at freestream Mach numbers from M = 0.5 to M = 5 at the angle of attack 0deg, at the angle of attack 3.5deg for a roll angle of 120deg, and at the angle of attack 7deg for roll angles of 120deg and 210deg. Results indicate that the RoCS housing provided a beneficial jet interaction effect on vehicle rolling moment for M > or = 0.9. Most of the components downstream of the roll control system housing contributed to jet interaction penalties on vehicle rolling moment.

A collaborative virtual reality environment for neurosurgical planning and training.

PubMed

Kockro, Ralf A; Stadie, Axel; Schwandt, Eike; Reisch, Robert; Charalampaki, Cleopatra; Ng, Ivan; Yeo, Tseng Tsai; Hwang, Peter; Serra, Luis; Perneczky, Axel

2007-11-01

We have developed a highly interactive virtual environment that enables collaborative examination of stereoscopic three-dimensional (3-D) medical imaging data for planning, discussing, or teaching neurosurgical approaches and strategies. The system consists of an interactive console with which the user manipulates 3-D data using hand-held and tracked devices within a 3-D virtual workspace and a stereoscopic projection system. The projection system displays the 3-D data on a large screen while the user is working with it. This setup allows users to interact intuitively with complex 3-D data while sharing this information with a larger audience. We have been using this system on a routine clinical basis and during neurosurgical training courses to collaboratively plan and discuss neurosurgical procedures with 3-D reconstructions of patient-specific magnetic resonance and computed tomographic imaging data or with a virtual model of the temporal bone. Working collaboratively with the 3-D information of a large, interactive, stereoscopic projection provides an unambiguous way to analyze and understand the anatomic spatial relationships of different surgical corridors. In our experience, the system creates a unique forum for open and precise discussion of neurosurgical approaches. We believe the system provides a highly effective way to work with 3-D data in a group, and it significantly enhances teaching of neurosurgical anatomy and operative strategies.

[3D modeling of the female pelvis by Computer-Assisted Anatomical Dissection: Applications and perspectives].

PubMed

Balaya, V; Uhl, J-F; Lanore, A; Salachas, C; Samoyeau, T; Ngo, C; Bensaid, C; Cornou, C; Rossi, L; Douard, R; Bats, A-S; Lecuru, F; Delmas, V

2016-05-01

To achieve a 3D vectorial model of a female pelvis by Computer-Assisted Anatomical Dissection and to assess educationnal and surgical applications. From the database of "visible female" of Visible Human Project(®) (VHP) of the "national library of medicine" NLM (United States), we used 739 transverse anatomical slices of 0.33mm thickness going from L4 to the trochanters. The manual segmentation of each anatomical structures was done with Winsurf(®) software version 4.3. Each anatomical element was built as a separate vectorial object. The whole colored-rendered vectorial model with realistic textures was exported in 3Dpdf format to allow a real time interactive manipulation with Acrobat(®) pro version 11 software. Each element can be handled separately at any transparency, which allows an anatomical learning by systems: skeleton, pelvic organs, urogenital system, arterial and venous vascularization. This 3D anatomical model can be used as data bank to teach of the fundamental anatomy. This 3D vectorial model, realistic and interactive constitutes an efficient educational tool for the teaching of the anatomy of the pelvis. 3D printing of the pelvis is possible with the new printers. Copyright © 2016 Elsevier Masson SAS. All rights reserved.

Elliptic Length Scales in Laminar, Two-Dimensional Supersonic Flows

DTIC Science & Technology

2015-06-01

sophisticated computational fluid dynamics ( CFD ) methods. Additionally, for 3D interactions, the length scales would require determination in spanwise as well...Manna, M. “Experimental, Analytical, and Computational Methods Applied to Hypersonic Compression Ramp Flows,” AIAA Journal, Vol. 32, No. 2, Feb. 1994

a Low-Cost and Lightweight 3d Interactive Real Estate-Purposed Indoor Virtual Reality Application

NASA Astrophysics Data System (ADS)

Ozacar, K.; Ortakci, Y.; Kahraman, I.; Durgut, R.; Karas, I. R.

2017-11-01

Interactive 3D architectural indoor design have been more popular after it benefited from Virtual Reality (VR) technologies. VR brings computer-generated 3D content to real life scale and enable users to observe immersive indoor environments so that users can directly modify it. This opportunity enables buyers to purchase a property off-the-plan cheaper through virtual models. Instead of showing property through 2D plan or renders, this visualized interior architecture of an on-sale unbuilt property is demonstrated beforehand so that the investors have an impression as if they were in the physical building. However, current applications either use highly resource consuming software, or are non-interactive, or requires specialist to create such environments. In this study, we have created a real-estate purposed low-cost high quality fully interactive VR application that provides a realistic interior architecture of the property by using free and lightweight software: Sweet Home 3D and Unity. A preliminary study showed that participants generally liked proposed real estate-purposed VR application, and it satisfied the expectation of the property buyers.

Advances in visual representation of molecular potentials.

PubMed

Du, Qi-Shi; Huang, Ri-Bo; Chou, Kuo-Chen

2010-06-01

The recent advances in visual representations of molecular properties in 3D space are summarized, and their applications in molecular modeling study and rational drug design are introduced. The visual representation methods provide us with detailed insights into protein-ligand interactions, and hence can play a major role in elucidating the structure or reactivity of a biomolecular system. Three newly developed computation and visualization methods for studying the physical and chemical properties of molecules are introduced, including their electrostatic potential, lipophilicity potential and excess chemical potential. The newest application examples of visual representations in structure-based rational drug are presented. The 3D electrostatic potentials, calculated using the empirical method (EM-ESP), in which the classical Coulomb equation and traditional atomic partial changes are discarded, are highly consistent with the results by the higher level quantum chemical method. The 3D lipophilicity potentials, computed by the heuristic molecular lipophilicity potential method based on the principles of quantum mechanics and statistical mechanics, are more accurate and reliable than those by using the traditional empirical methods. The 3D excess chemical potentials, derived by the reference interaction site model-hypernetted chain theory, provide a new tool for computational chemistry and molecular modeling. For structure-based drug design, the visual representations of molecular properties will play a significant role in practical applications. It is anticipated that the new advances in computational chemistry will stimulate the development of molecular modeling methods, further enriching the visual representation techniques for rational drug design, as well as other relevant fields in life science.

Automated virtual colonoscopy

NASA Astrophysics Data System (ADS)

Hunt, Gordon W.; Hemler, Paul F.; Vining, David J.

1997-05-01

Virtual colonscopy (VC) is a minimally invasive alternative to conventional fiberoptic endoscopy for colorectal cancer screening. The VC technique involves bowel cleansing, gas distension of the colon, spiral computed tomography (CT) scanning of a patient's abdomen and pelvis, and visual analysis of multiplanar 2D and 3D images created from the spiral CT data. Despite the ability of interactive computer graphics to assist a physician in visualizing 3D models of the colon, a correct diagnosis hinges upon a physician's ability to properly identify small and sometimes subtle polyps or masses within hundreds of multiplanar and 3D images. Human visual analysis is time-consuming, tedious, and often prone to error of interpretation.We have addressed the problem of visual analysis by creating a software system that automatically highlights potential lesions in the 2D and 3D images in order to expedite a physician's interpretation of the colon data.

Incorporating 3-dimensional models in online articles.

PubMed

Cevidanes, Lucia H S; Ruellas, Antonio C O; Jomier, Julien; Nguyen, Tung; Pieper, Steve; Budin, Francois; Styner, Martin; Paniagua, Beatriz

2015-05-01

The aims of this article are to introduce the capability to view and interact with 3-dimensional (3D) surface models in online publications, and to describe how to prepare surface models for such online 3D visualizations. Three-dimensional image analysis methods include image acquisition, construction of surface models, registration in a common coordinate system, visualization of overlays, and quantification of changes. Cone-beam computed tomography scans were acquired as volumetric images that can be visualized as 3D projected images or used to construct polygonal meshes or surfaces of specific anatomic structures of interest. The anatomic structures of interest in the scans can be labeled with color (3D volumetric label maps), and then the scans are registered in a common coordinate system using a target region as the reference. The registered 3D volumetric label maps can be saved in .obj, .ply, .stl, or .vtk file formats and used for overlays, quantification of differences in each of the 3 planes of space, or color-coded graphic displays of 3D surface distances. All registered 3D surface models in this study were saved in .vtk file format and loaded in the Elsevier 3D viewer. In this study, we describe possible ways to visualize the surface models constructed from cone-beam computed tomography images using 2D and 3D figures. The 3D surface models are available in the article's online version for viewing and downloading using the reader's software of choice. These 3D graphic displays are represented in the print version as 2D snapshots. Overlays and color-coded distance maps can be displayed using the reader's software of choice, allowing graphic assessment of the location and direction of changes or morphologic differences relative to the structure of reference. The interpretation of 3D overlays and quantitative color-coded maps requires basic knowledge of 3D image analysis. When submitting manuscripts, authors can now upload 3D models that will allow readers to interact with or download them. Such interaction with 3D models in online articles now will give readers and authors better understanding and visualization of the results. Copyright © 2015 American Association of Orthodontists. Published by Elsevier Inc. All rights reserved.

Web-based hydrodynamics computing

NASA Astrophysics Data System (ADS)

Shimoide, Alan; Lin, Luping; Hong, Tracie-Lynne; Yoon, Ilmi; Aragon, Sergio R.

2005-01-01

Proteins are long chains of amino acids that have a definite 3-d conformation and the shape of each protein is vital to its function. Since proteins are normally in solution, hydrodynamics (describes the movement of solvent around a protein as a function of shape and size of the molecule) can be used to probe the size and shape of proteins compared to those derived from X-ray crystallography. The computation chain needed for these hydrodynamics calculations consists of several separate programs by different authors on various platforms and often requires 3D visualizations of intermediate results. Due to the complexity, tools developed by a particular research group are not readily available for use by other groups, nor even by the non-experts within the same research group. To alleviate this situation, and to foment the easy and wide distribution of computational tools worldwide, we developed a web based interactive computational environment (WICE) including interactive 3D visualization that can be used with any web browser. Java based technologies were used to provide a platform neutral, user-friendly solution. Java Server Pages (JSP), Java Servlets, Java Beans, JOGL (Java bindings for OpenGL), and Java Web Start were used to create a solution that simplifies the computing chain for the user allowing the user to focus on their scientific research. WICE hides complexity from the user and provides robust and sophisticated visualization through a web browser.

Web-based hydrodynamics computing

NASA Astrophysics Data System (ADS)

Shimoide, Alan; Lin, Luping; Hong, Tracie-Lynne; Yoon, Ilmi; Aragon, Sergio R.

2004-12-01

Proteins are long chains of amino acids that have a definite 3-d conformation and the shape of each protein is vital to its function. Since proteins are normally in solution, hydrodynamics (describes the movement of solvent around a protein as a function of shape and size of the molecule) can be used to probe the size and shape of proteins compared to those derived from X-ray crystallography. The computation chain needed for these hydrodynamics calculations consists of several separate programs by different authors on various platforms and often requires 3D visualizations of intermediate results. Due to the complexity, tools developed by a particular research group are not readily available for use by other groups, nor even by the non-experts within the same research group. To alleviate this situation, and to foment the easy and wide distribution of computational tools worldwide, we developed a web based interactive computational environment (WICE) including interactive 3D visualization that can be used with any web browser. Java based technologies were used to provide a platform neutral, user-friendly solution. Java Server Pages (JSP), Java Servlets, Java Beans, JOGL (Java bindings for OpenGL), and Java Web Start were used to create a solution that simplifies the computing chain for the user allowing the user to focus on their scientific research. WICE hides complexity from the user and provides robust and sophisticated visualization through a web browser.

Enhancing Hi-C data resolution with deep convolutional neural network HiCPlus.

PubMed

Zhang, Yan; An, Lin; Xu, Jie; Zhang, Bo; Zheng, W Jim; Hu, Ming; Tang, Jijun; Yue, Feng

2018-02-21

Although Hi-C technology is one of the most popular tools for studying 3D genome organization, due to sequencing cost, the resolution of most Hi-C datasets are coarse and cannot be used to link distal regulatory elements to their target genes. Here we develop HiCPlus, a computational approach based on deep convolutional neural network, to infer high-resolution Hi-C interaction matrices from low-resolution Hi-C data. We demonstrate that HiCPlus can impute interaction matrices highly similar to the original ones, while only using 1/16 of the original sequencing reads. We show that the models learned from one cell type can be applied to make predictions in other cell or tissue types. Our work not only provides a computational framework to enhance Hi-C data resolution but also reveals features underlying the formation of 3D chromatin interactions.

Analysis of scalability of high-performance 3D image processing platform for virtual colonoscopy

NASA Astrophysics Data System (ADS)

Yoshida, Hiroyuki; Wu, Yin; Cai, Wenli

2014-03-01

One of the key challenges in three-dimensional (3D) medical imaging is to enable the fast turn-around time, which is often required for interactive or real-time response. This inevitably requires not only high computational power but also high memory bandwidth due to the massive amount of data that need to be processed. For this purpose, we previously developed a software platform for high-performance 3D medical image processing, called HPC 3D-MIP platform, which employs increasingly available and affordable commodity computing systems such as the multicore, cluster, and cloud computing systems. To achieve scalable high-performance computing, the platform employed size-adaptive, distributable block volumes as a core data structure for efficient parallelization of a wide range of 3D-MIP algorithms, supported task scheduling for efficient load distribution and balancing, and consisted of a layered parallel software libraries that allow image processing applications to share the common functionalities. We evaluated the performance of the HPC 3D-MIP platform by applying it to computationally intensive processes in virtual colonoscopy. Experimental results showed a 12-fold performance improvement on a workstation with 12-core CPUs over the original sequential implementation of the processes, indicating the efficiency of the platform. Analysis of performance scalability based on the Amdahl's law for symmetric multicore chips showed the potential of a high performance scalability of the HPC 3DMIP platform when a larger number of cores is available.

The virtual mirror: a new interaction paradigm for augmented reality environments.

PubMed

Bichlmeier, Christoph; Heining, Sandro Michael; Feuerstein, Marco; Navab, Nassir

2009-09-01

Medical augmented reality (AR) has been widely discussed within the medical imaging as well as computer aided surgery communities. Different systems for exemplary medical applications have been proposed. Some of them produced promising results. One major issue still hindering AR technology to be regularly used in medical applications is the interaction between physician and the superimposed 3-D virtual data. Classical interaction paradigms, for instance with keyboard and mouse, to interact with visualized medical 3-D imaging data are not adequate for an AR environment. This paper introduces the concept of a tangible/controllable Virtual Mirror for medical AR applications. This concept intuitively augments the direct view of the surgeon with all desired views on volumetric medical imaging data registered with the operation site without moving around the operating table or displacing the patient. We selected two medical procedures to demonstrate and evaluate the potentials of the Virtual Mirror for the surgical workflow. Results confirm the intuitiveness of this new paradigm and its perceptive advantages for AR-based computer aided interventions.

Informatics in radiology: Intuitive user interface for 3D image manipulation using augmented reality and a smartphone as a remote control.

PubMed

Nakata, Norio; Suzuki, Naoki; Hattori, Asaki; Hirai, Naoya; Miyamoto, Yukio; Fukuda, Kunihiko

2012-01-01

Although widely used as a pointing device on personal computers (PCs), the mouse was originally designed for control of two-dimensional (2D) cursor movement and is not suited to complex three-dimensional (3D) image manipulation. Augmented reality (AR) is a field of computer science that involves combining the physical world and an interactive 3D virtual world; it represents a new 3D user interface (UI) paradigm. A system for 3D and four-dimensional (4D) image manipulation has been developed that uses optical tracking AR integrated with a smartphone remote control. The smartphone is placed in a hard case (jacket) with a 2D printed fiducial marker for AR on the back. It is connected to a conventional PC with an embedded Web camera by means of WiFi. The touch screen UI of the smartphone is then used as a remote control for 3D and 4D image manipulation. Using this system, the radiologist can easily manipulate 3D and 4D images from computed tomography and magnetic resonance imaging in an AR environment with high-quality image resolution. Pilot assessment of this system suggests that radiologists will be able to manipulate 3D and 4D images in the reading room in the near future. Supplemental material available at http://radiographics.rsna.org/lookup/suppl/doi:10.1148/rg.324115086/-/DC1.

Interaction of anthraquinone anti-cancer drugs with DNA:Experimental and computational quantum chemical study

NASA Astrophysics Data System (ADS)

Al-Otaibi, Jamelah S.; Teesdale Spittle, Paul; El Gogary, Tarek M.

2017-01-01

Anthraquinones form the basis of several anticancer drugs. Anthraquinones anticancer drugs carry out their cytotoxic activities through their interaction with DNA, and inhibition of topoisomerase II activity. Anthraquinones (AQ4 and AQ4H) were synthesized and studied along with 1,4-DAAQ by computational and experimental tools. The purpose of this study is to shade more light on mechanism of interaction between anthraquinone DNA affinic agents and different types of DNA. This study will lead to gain of information useful for drug design and development. Molecular structures were optimized using DFT B3LYP/6-31 + G(d). Depending on intramolecular hydrogen bonding interactions two conformers of AQ4 were detected and computed as 25.667 kcal/mol apart. Molecular reactivity of the anthraquinone compounds was explored using global and condensed descriptors (electrophilicity and Fukui functions). Molecular docking studies for the inhibition of CDK2 and DNA binding were carried out to explore the anti cancer potency of these drugs. NMR and UV-VIS electronic absorption spectra of anthraquinones/DNA were investigated at the physiological pH. The interaction of the three anthraquinones (AQ4, AQ4H and 1,4-DAAQ) were studied with three DNA (calf thymus DNA, (Poly[dA].Poly[dT]) and (Poly[dG].Poly[dC]). NMR study shows a qualitative pattern of drug/DNA interaction in terms of band shift and broadening. UV-VIS electronic absorption spectra were employed to measure the affinity constants of drug/DNA binding using Scatchard analysis.

Teaching and Learning Structural Geology Using SketchUp

NASA Astrophysics Data System (ADS)

Rey, Patrice

2017-04-01

The books and maps we read, the posters we pin on our walls, the TV sets and computer monitors we spend hours watching, the white (or black) boards we use to teach, all reduce our world into planar images. As a result, and through years of oblivious practice, our brain is conditioned to understand the world in two dimensions (2D) only. As structural geologists, we know that the most challenging aspect of teaching and learning structural geology is that we need to be able to mentally manipulate 2D and three-dimensional (3D) objects. Although anyone can learn through practice the art of spatial visualisation, the fact remains that the initial stages of learning structural geology are for many students very challenging, as we naively use 2D images to teach 3D concepts. While interactive 3D holography is not far away, some inexpensive tools already exist allowing us to generate interactive computer images, the free rotation, scaling and manipulation of which can help students to quickly grasp the geometry and internal architecture of 3D objects. Recently, I have experimented with SketchUp (works on Mac and Windows). SketchUp was initially released in 2000 by @Last Software, as a 3D modelling tool for architects, designers and filmmakers. It was acquired by Google in 2006 to further the development of GoogleEarth. Google released SketchUp for free, and provided a portal named 3D Warehouse for users to share their models. Google sold SketchUp to Trimble Navigation in 2012, which added Extension Warehouse for users to distribute add-ons. SketchUp models can be exported in a number of formats including .dae (digital asset exchange) useful to embed interactive 3D models into iBooks and html5 documents, and .kmz (keyhole markup language zipped) to embed interactive 3D models and cross-sections into GoogleEarth. SketchUp models can be exported into 3D pdf through the add-on SimLab, and .stl for 3D printing through the add-on SketchUp STL. A free licence is available for students and educators (SketchUp Make), and a few hundred Euros will give you access to SketchUp Pro. Having the capacity to use 3D interactive sketches instead of static 2D images, and generate serial cross-sections through 3D structures, is a major step forward, which not only enhances students experience but also nurtures deeper learning. Explaining why on 2D sections upright folds can appear strongly asymmetric, or why a dextral fault can result in an apparent sinistral offset can be a very challenging thing to do. Tools like SketchUp can help make the learning process far more immediate and easier. My collection of 3D SketchUp models is available at: https://3dwarehouse.sketchup.com/user.html?id=1151977671192710697351083 See also interaction 3D model embedded into an eBook: https://itunes.apple.com/au/book/introduction-to-structural/id1085911016?mt=13

Teaching Physics to Deaf College Students in a 3-D Virtual Lab

ERIC Educational Resources Information Center

Robinson, Vicki

2013-01-01

Virtual worlds are used in many educational and business applications. At the National Technical Institute for the Deaf at Rochester Institute of Technology (NTID/RIT), deaf college students are introduced to the virtual world of Second Life, which is a 3-D immersive, interactive environment, accessed through computer software. NTID students use…

A Head in Virtual Reality: Development of A Dynamic Head and Neck Model

ERIC Educational Resources Information Center

Nguyen, Ngan; Wilson, Timothy D.

2009-01-01

Advances in computer and interface technologies have made it possible to create three-dimensional (3D) computerized models of anatomical structures for visualization, manipulation, and interaction in a virtual 3D environment. In the past few decades, a multitude of digital models have been developed to facilitate complex spatial learning of the…

New generation of 3D desktop computer interfaces

NASA Astrophysics Data System (ADS)

Skerjanc, Robert; Pastoor, Siegmund

1997-05-01

Today's computer interfaces use 2-D displays showing windows, icons and menus and support mouse interactions for handling programs and data files. The interface metaphor is that of a writing desk with (partly) overlapping sheets of documents placed on its top. Recent advances in the development of 3-D display technology give the opportunity to take the interface concept a radical stage further by breaking the design limits of the desktop metaphor. The major advantage of the envisioned 'application space' is, that it offers an additional, immediately perceptible dimension to clearly and constantly visualize the structure and current state of interrelations between documents, videos, application programs and networked systems. In this context, we describe the development of a visual operating system (VOS). Under VOS, applications appear as objects in 3-D space. Users can (graphically connect selected objects to enable communication between the respective applications. VOS includes a general concept of visual and object oriented programming for tasks ranging from, e.g., low-level programming up to high-level application configuration. In order to enable practical operation in an office or at home for many hours, the system should be very comfortable to use. Since typical 3-D equipment used, e.g., in virtual-reality applications (head-mounted displays, data gloves) is rather cumbersome and straining, we suggest to use off-head displays and contact-free interaction techniques. In this article, we introduce an autostereoscopic 3-D display and connected video based interaction techniques which allow viewpoint-depending imaging (by head tracking) and visually controlled modification of data objects and links (by gaze tracking, e.g., to pick, 3-D objects just by looking at them).

A matrix-free implicit unstructured multigrid finite volume method for simulating structural dynamics and fluid structure interaction

NASA Astrophysics Data System (ADS)

Lv, X.; Zhao, Y.; Huang, X. Y.; Xia, G. H.; Su, X. H.

2007-07-01

A new three-dimensional (3D) matrix-free implicit unstructured multigrid finite volume (FV) solver for structural dynamics is presented in this paper. The solver is first validated using classical 2D and 3D cantilever problems. It is shown that very accurate predictions of the fundamental natural frequencies of the problems can be obtained by the solver with fast convergence rates. This method has been integrated into our existing FV compressible solver [X. Lv, Y. Zhao, et al., An efficient parallel/unstructured-multigrid preconditioned implicit method for simulating 3d unsteady compressible flows with moving objects, Journal of Computational Physics 215(2) (2006) 661-690] based on the immersed membrane method (IMM) [X. Lv, Y. Zhao, et al., as mentioned above]. Results for the interaction between the fluid and an immersed fixed-free cantilever are also presented to demonstrate the potential of this integrated fluid-structure interaction approach.

Face recognition based on matching of local features on 3D dynamic range sequences

NASA Astrophysics Data System (ADS)

Echeagaray-Patrón, B. A.; Kober, Vitaly

2016-09-01

3D face recognition has attracted attention in the last decade due to improvement of technology of 3D image acquisition and its wide range of applications such as access control, surveillance, human-computer interaction and biometric identification systems. Most research on 3D face recognition has focused on analysis of 3D still data. In this work, a new method for face recognition using dynamic 3D range sequences is proposed. Experimental results are presented and discussed using 3D sequences in the presence of pose variation. The performance of the proposed method is compared with that of conventional face recognition algorithms based on descriptors.

Virtual performer: single camera 3D measuring system for interaction in virtual space

NASA Astrophysics Data System (ADS)

Sakamoto, Kunio; Taneji, Shoto

2006-10-01

The authors developed interaction media systems in the 3D virtual space. In these systems, the musician virtually plays an instrument like the theremin in the virtual space or the performer plays a show using the virtual character such as a puppet. This interactive virtual media system consists of the image capture, measuring performer's position, detecting and recognizing motions and synthesizing video image using the personal computer. In this paper, we propose some applications of interaction media systems; a virtual musical instrument and superimposing CG character. Moreover, this paper describes the measuring method of the positions of the performer, his/her head and both eyes using a single camera.

Methylation of zebularine: a quantum mechanical study incorporating interactive 3D pdf graphs.

PubMed

Selvam, Lalitha; Vasilyev, Vladislav; Wang, Feng

2009-08-20

Methylation of a cytidine deaminase inhibitor, 1-(beta-D-ribofuranosyl)-2-pyrimidone (i.e., zebularine (zeb)), which produces 1-(beta-D-ribofuranosyl)-5-methyl-2-pyrimidinone (d5), has been investigated using density functional theory models. The optimized structures of zeb and d5 and the valence orbitals primarily responsible for the methylation in d5 are presented using state-of-the-art interactive (on a computer or online) three-dimensional (3D) graphics in a portable document format (pdf) file, 3D-PDF (http://www.web3d.org/x3d/vrml/ ). The facility to embed 3D molecular structures into pdf documents has been developed jointly at Swinburne University of Technology and the National Computational Infrastructure, the Australian National University. The methyl fragment in the base moiety shows little effect on the sugar puckering but apparently affects anisotropic properties, such as condensed Fukui functions. Binding energy spectra, both valence space and core space, are noticeably affected; in particular, in the outer-valence space (e.g., IP < 20 eV). The methyl fragment delocalizes and diffuses into almost all valence space, but orbitals 8 (57a, IP = 12.57 eV), 18 (47a, IP = 14.70 eV), and 37 (28a, IP = 22.15 eV) are identified as fingerprint for the methyl fragment. In the inner shell, however, the impact of the methyl can be localized and identified by chemical shift. A small, global, red shift is found for the O-K, N-K and sugar C-K spectra, whereas the base C-K spectrum exhibits apparent methyl-related changes.

PLOT3D/AMES, GENERIC UNIX VERSION USING DISSPLA (WITH TURB3D)

NASA Technical Reports Server (NTRS)

Buning, P.

1994-01-01

PLOT3D is an interactive graphics program designed to help scientists visualize computational fluid dynamics (CFD) grids and solutions. Today, supercomputers and CFD algorithms can provide scientists with simulations of such highly complex phenomena that obtaining an understanding of the simulations has become a major problem. Tools which help the scientist visualize the simulations can be of tremendous aid. PLOT3D/AMES offers more functions and features, and has been adapted for more types of computers than any other CFD graphics program. Version 3.6b+ is supported for five computers and graphic libraries. Using PLOT3D, CFD physicists can view their computational models from any angle, observing the physics of problems and the quality of solutions. As an aid in designing aircraft, for example, PLOT3D's interactive computer graphics can show vortices, temperature, reverse flow, pressure, and dozens of other characteristics of air flow during flight. As critical areas become obvious, they can easily be studied more closely using a finer grid. PLOT3D is part of a computational fluid dynamics software cycle. First, a program such as 3DGRAPE (ARC-12620) helps the scientist generate computational grids to model an object and its surrounding space. Once the grids have been designed and parameters such as the angle of attack, Mach number, and Reynolds number have been specified, a "flow-solver" program such as INS3D (ARC-11794 or COS-10019) solves the system of equations governing fluid flow, usually on a supercomputer. Grids sometimes have as many as two million points, and the "flow-solver" produces a solution file which contains density, x- y- and z-momentum, and stagnation energy for each grid point. With such a solution file and a grid file containing up to 50 grids as input, PLOT3D can calculate and graphically display any one of 74 functions, including shock waves, surface pressure, velocity vectors, and particle traces. PLOT3D's 74 functions are organized into five groups: 1) Grid Functions for grids, grid-checking, etc.; 2) Scalar Functions for contour or carpet plots of density, pressure, temperature, Mach number, vorticity magnitude, helicity, etc.; 3) Vector Functions for vector plots of velocity, vorticity, momentum, and density gradient, etc.; 4) Particle Trace Functions for rake-like plots of particle flow or vortex lines; and 5) Shock locations based on pressure gradient. TURB3D is a modification of PLOT3D which is used for viewing CFD simulations of incompressible turbulent flow. Input flow data consists of pressure, velocity and vorticity. Typical quantities to plot include local fluctuations in flow quantities and turbulent production terms, plotted in physical or wall units. PLOT3D/TURB3D includes both TURB3D and PLOT3D because the operation of TURB3D is identical to PLOT3D, and there is no additional sample data or printed documentation for TURB3D. Graphical capabilities of PLOT3D version 3.6b+ vary among the implementations available through COSMIC. Customers are encouraged to purchase and carefully review the PLOT3D manual before ordering the program for a specific computer and graphics library. There is only one manual for use with all implementations of PLOT3D, and although this manual generally assumes that the Silicon Graphics Iris implementation is being used, informative comments concerning other implementations appear throughout the text. With all implementations, the visual representation of the object and flow field created by PLOT3D consists of points, lines, and polygons. Points can be represented with dots or symbols, color can be used to denote data values, and perspective is used to show depth. Differences among implementations impact the program's ability to use graphical features that are based on 3D polygons, the user's ability to manipulate the graphical displays, and the user's ability to obtain alternate forms of output. The UNIX/DISSPLA implementation of PLOT3D supports 2-D polygons as well as 2-D and 3-D lines, but does not support graphics features requiring 3-D polygons (shading and hidden line removal, for example). Views can be manipulated using keyboard commands. This version of PLOT3D is potentially able to produce files for a variety of output devices; however, site-specific capabilities will vary depending on the device drivers supplied with the user's DISSPLA library. The version 3.6b+ UNIX/DISSPLA implementations of PLOT3D (ARC-12788) and PLOT3D/TURB3D (ARC-12778) were developed for use on computers running UNIX SYSTEM 5 with BSD 4.3 extensions. The standard distribution media for each ofthese programs is a 9track, 6250 bpi magnetic tape in TAR format. Customers purchasing one implementation version of PLOT3D or PLOT3D/TURB3D will be given a $200 discount on each additional implementation version ordered at the same time. Version 3.6b+ of PLOT3D and PLOT3D/TURB3D are also supported for the following computers and graphics libraries: (1) generic UNIX Supercomputer and IRIS, suitable for CRAY 2/UNICOS, CONVEX, Alliant with remote IRIS 2xxx/3xxx or IRIS 4D (ARC-12779, ARC-12784); (2) Silicon Graphics IRIS 2xxx/3xxx or IRIS 4D (ARC-12783, ARC-12782); (3) VAX computers running VMS Version 5.0 and DISSPLA Version 11.0 (ARC-12777, ARC-12781); and (4) Apollo computers running UNIX and GMR3D Version 2.0 (ARC-12789, ARC-12785 which have no capabilities to put text on plots). Silicon Graphics Iris, IRIS 4D, and IRIS 2xxx/3xxx are trademarks of Silicon Graphics Incorporated. VAX and VMS are trademarks of Digital Electronics Corporation. DISSPLA is a trademark of Computer Associates. CRAY 2 and UNICOS are trademarks of CRAY Research, Incorporated. CONVEX is a trademark of Convex Computer Corporation. Alliant is a trademark of Alliant. Apollo and GMR3D are trademarks of Hewlett-Packard, Incorporated. System 5 is a trademark of Bell Labs, Incorporated. BSD4.3 is a trademark of the University of California at Berkeley. UNIX is a registered trademark of AT&T.

PLOT3D/AMES, GENERIC UNIX VERSION USING DISSPLA (WITHOUT TURB3D)

NASA Technical Reports Server (NTRS)

Buning, P.

1994-01-01

PLOT3D is an interactive graphics program designed to help scientists visualize computational fluid dynamics (CFD) grids and solutions. Today, supercomputers and CFD algorithms can provide scientists with simulations of such highly complex phenomena that obtaining an understanding of the simulations has become a major problem. Tools which help the scientist visualize the simulations can be of tremendous aid. PLOT3D/AMES offers more functions and features, and has been adapted for more types of computers than any other CFD graphics program. Version 3.6b+ is supported for five computers and graphic libraries. Using PLOT3D, CFD physicists can view their computational models from any angle, observing the physics of problems and the quality of solutions. As an aid in designing aircraft, for example, PLOT3D's interactive computer graphics can show vortices, temperature, reverse flow, pressure, and dozens of other characteristics of air flow during flight. As critical areas become obvious, they can easily be studied more closely using a finer grid. PLOT3D is part of a computational fluid dynamics software cycle. First, a program such as 3DGRAPE (ARC-12620) helps the scientist generate computational grids to model an object and its surrounding space. Once the grids have been designed and parameters such as the angle of attack, Mach number, and Reynolds number have been specified, a "flow-solver" program such as INS3D (ARC-11794 or COS-10019) solves the system of equations governing fluid flow, usually on a supercomputer. Grids sometimes have as many as two million points, and the "flow-solver" produces a solution file which contains density, x- y- and z-momentum, and stagnation energy for each grid point. With such a solution file and a grid file containing up to 50 grids as input, PLOT3D can calculate and graphically display any one of 74 functions, including shock waves, surface pressure, velocity vectors, and particle traces. PLOT3D's 74 functions are organized into five groups: 1) Grid Functions for grids, grid-checking, etc.; 2) Scalar Functions for contour or carpet plots of density, pressure, temperature, Mach number, vorticity magnitude, helicity, etc.; 3) Vector Functions for vector plots of velocity, vorticity, momentum, and density gradient, etc.; 4) Particle Trace Functions for rake-like plots of particle flow or vortex lines; and 5) Shock locations based on pressure gradient. TURB3D is a modification of PLOT3D which is used for viewing CFD simulations of incompressible turbulent flow. Input flow data consists of pressure, velocity and vorticity. Typical quantities to plot include local fluctuations in flow quantities and turbulent production terms, plotted in physical or wall units. PLOT3D/TURB3D includes both TURB3D and PLOT3D because the operation of TURB3D is identical to PLOT3D, and there is no additional sample data or printed documentation for TURB3D. Graphical capabilities of PLOT3D version 3.6b+ vary among the implementations available through COSMIC. Customers are encouraged to purchase and carefully review the PLOT3D manual before ordering the program for a specific computer and graphics library. There is only one manual for use with all implementations of PLOT3D, and although this manual generally assumes that the Silicon Graphics Iris implementation is being used, informative comments concerning other implementations appear throughout the text. With all implementations, the visual representation of the object and flow field created by PLOT3D consists of points, lines, and polygons. Points can be represented with dots or symbols, color can be used to denote data values, and perspective is used to show depth. Differences among implementations impact the program's ability to use graphical features that are based on 3D polygons, the user's ability to manipulate the graphical displays, and the user's ability to obtain alternate forms of output. The UNIX/DISSPLA implementation of PLOT3D supports 2-D polygons as well as 2-D and 3-D lines, but does not support graphics features requiring 3-D polygons (shading and hidden line removal, for example). Views can be manipulated using keyboard commands. This version of PLOT3D is potentially able to produce files for a variety of output devices; however, site-specific capabilities will vary depending on the device drivers supplied with the user's DISSPLA library. The version 3.6b+ UNIX/DISSPLA implementations of PLOT3D (ARC-12788) and PLOT3D/TURB3D (ARC-12778) were developed for use on computers running UNIX SYSTEM 5 with BSD 4.3 extensions. The standard distribution media for each ofthese programs is a 9track, 6250 bpi magnetic tape in TAR format. Customers purchasing one implementation version of PLOT3D or PLOT3D/TURB3D will be given a $200 discount on each additional implementation version ordered at the same time. Version 3.6b+ of PLOT3D and PLOT3D/TURB3D are also supported for the following computers and graphics libraries: (1) generic UNIX Supercomputer and IRIS, suitable for CRAY 2/UNICOS, CONVEX, Alliant with remote IRIS 2xxx/3xxx or IRIS 4D (ARC-12779, ARC-12784); (2) Silicon Graphics IRIS 2xxx/3xxx or IRIS 4D (ARC-12783, ARC-12782); (3) VAX computers running VMS Version 5.0 and DISSPLA Version 11.0 (ARC-12777, ARC-12781); and (4) Apollo computers running UNIX and GMR3D Version 2.0 (ARC-12789, ARC-12785 which have no capabilities to put text on plots). Silicon Graphics Iris, IRIS 4D, and IRIS 2xxx/3xxx are trademarks of Silicon Graphics Incorporated. VAX and VMS are trademarks of Digital Electronics Corporation. DISSPLA is a trademark of Computer Associates. CRAY 2 and UNICOS are trademarks of CRAY Research, Incorporated. CONVEX is a trademark of Convex Computer Corporation. Alliant is a trademark of Alliant. Apollo and GMR3D are trademarks of Hewlett-Packard, Incorporated. System 5 is a trademark of Bell Labs, Incorporated. BSD4.3 is a trademark of the University of California at Berkeley. UNIX is a registered trademark of AT&T.

Improving the visualization of 3D ultrasound data with 3D filtering

NASA Astrophysics Data System (ADS)

Shamdasani, Vijay; Bae, Unmin; Managuli, Ravi; Kim, Yongmin

2005-04-01

3D ultrasound imaging is quickly gaining widespread clinical acceptance as a visualization tool that allows clinicians to obtain unique views not available with traditional 2D ultrasound imaging and an accurate understanding of patient anatomy. The ability to acquire, manipulate and interact with the 3D data in real time is an important feature of 3D ultrasound imaging. Volume rendering is often used to transform the 3D volume into 2D images for visualization. Unlike computed tomography (CT) and magnetic resonance imaging (MRI), volume rendering of 3D ultrasound data creates noisy images in which surfaces cannot be readily discerned due to speckles and low signal-to-noise ratio. The degrading effect of speckles is especially severe when gradient shading is performed to add depth cues to the image. Several researchers have reported that smoothing the pre-rendered volume with a 3D convolution kernel, such as 5x5x5, can significantly improve the image quality, but at the cost of decreased resolution. In this paper, we have analyzed the reasons for the improvement in image quality with 3D filtering and determined that the improvement is due to two effects. The filtering reduces speckles in the volume data, which leads to (1) more accurate gradient computation and better shading and (2) decreased noise during compositing. We have found that applying a moderate-size smoothing kernel (e.g., 7x7x7) to the volume data before gradient computation combined with some smoothing of the volume data (e.g., with a 3x3x3 lowpass filter) before compositing yielded images with good depth perception and no appreciable loss in resolution. Providing the clinician with the flexibility to control both of these effects (i.e., shading and compositing) independently could improve the visualization of the 3D ultrasound data. Introducing this flexibility into the ultrasound machine requires 3D filtering to be performed twice on the volume data, once before gradient computation and again before compositing. 3D filtering of an ultrasound volume containing millions of voxels requires a large amount of computation, and doing it twice decreases the number of frames that can be visualized per second. To address this, we have developed several techniques to make computation efficient. For example, we have used the moving average method to filter a 128x128x128 volume with a 3x3x3 boxcar kernel in 17 ms on a single MAP processor running at 400 MHz. The same methods reduced the computing time on a Pentium 4 running at 3 GHz from 110 ms to 62 ms. We believe that our proposed method can improve 3D ultrasound visualization without sacrificing resolution and incurring an excessive computing time.

WWW creates new interactive 3D graphics and collaborative environments for medical research and education.

PubMed

Samothrakis, S; Arvanitis, T N; Plataniotis, A; McNeill, M D; Lister, P F

1997-11-01

Virtual Reality Modelling Language (VRML) is the start of a new era for medicine and the World Wide Web (WWW). Scientists can use VRML across the Internet to explore new three-dimensional (3D) worlds, share concepts and collaborate together in a virtual environment. VRML enables the generation of virtual environments through the use of geometric, spatial and colour data structures to represent 3D objects and scenes. In medicine, researchers often want to interact with scientific data, which in several instances may also be dynamic (e.g. MRI data). This data is often very large and is difficult to visualise. A 3D graphical representation can make the information contained in such large data sets more understandable and easier to interpret. Fast networks and satellites can reliably transfer large data sets from computer to computer. This has led to the adoption of remote tale-working in many applications including medical applications. Radiology experts, for example, can view and inspect in near real-time a 3D data set acquired from a patient who is in another part of the world. Such technology is destined to improve the quality of life for many people. This paper introduces VRML (including some technical details) and discusses the advantages of VRML in application developing.

Researching Computer-Based Collaborative Learning in Inclusive Classrooms in Cyprus: The Role of the Computer in Pupils' Interaction

ERIC Educational Resources Information Center

Mavrou, Katerina; Lewis, Ann; Douglas, Graeme

2010-01-01

This paper discusses the results of a study of the role of the computer in scaffolding pupils' interaction and its effects on the disabled (D) pupils' participation and inclusion in the context of socio-cultural theories and the ideals of inclusive education. The study investigated the interactions of pairs of D and non-disabled (ND) pupils…

Protein-ligand interaction energies with dispersion corrected density functional theory and high-level wave function based methods.

PubMed

Antony, Jens; Grimme, Stefan; Liakos, Dimitrios G; Neese, Frank

2011-10-20

With dispersion-corrected density functional theory (DFT-D3) intermolecular interaction energies for a diverse set of noncovalently bound protein-ligand complexes from the Protein Data Bank are calculated. The focus is on major contacts occurring between the drug molecule and the binding site. Generalized gradient approximation (GGA), meta-GGA, and hybrid functionals are used. DFT-D3 interaction energies are benchmarked against the best available wave function based results that are provided by the estimated complete basis set (CBS) limit of the local pair natural orbital coupled-electron pair approximation (LPNO-CEPA/1) and compared to MP2 and semiempirical data. The size of the complexes and their interaction energies (ΔE(PL)) varies between 50 and 300 atoms and from -1 to -65 kcal/mol, respectively. Basis set effects are considered by applying extended sets of triple- to quadruple-ζ quality. Computed total ΔE(PL) values show a good correlation with the dispersion contribution despite the fact that the protein-ligand complexes contain many hydrogen bonds. It is concluded that an adequate, for example, asymptotically correct, treatment of dispersion interactions is necessary for the realistic modeling of protein-ligand binding. Inclusion of the dispersion correction drastically reduces the dependence of the computed interaction energies on the density functional compared to uncorrected DFT results. DFT-D3 methods provide results that are consistent with LPNO-CEPA/1 and MP2, the differences of about 1-2 kcal/mol on average (<5% of ΔE(PL)) being on the order of their accuracy, while dispersion-corrected semiempirical AM1 and PM3 approaches show a deviating behavior. The DFT-D3 results are found to depend insignificantly on the choice of the short-range damping model. We propose to use DFT-D3 as an essential ingredient in a QM/MM approach for advanced virtual screening approaches of protein-ligand interactions to be combined with similarly "first-principle" accounts for the estimation of solvation and entropic effects.

Linear Array Ambient Noise Adjoint Tomography Reveals Intense Crust-Mantle Interactions in North China Craton

NASA Astrophysics Data System (ADS)

Zhang, Chao; Yao, Huajian; Liu, Qinya; Zhang, Ping; Yuan, Yanhua O.; Feng, Jikun; Fang, Lihua

2018-01-01

We present a 2-D ambient noise adjoint tomography technique for a linear array with a significant reduction in computational cost and show its application to an array in North China. We first convert the observed data for 3-D media, i.e., surface-wave empirical Green's functions (EGFs) to the reconstructed EGFs (REGFs) for 2-D media using a 3-D/2-D transformation scheme. Different from the conventional steps of measuring phase dispersion, this technology refines 2-D shear wave speeds along the profile directly from REGFs. With an initial model based on traditional ambient noise tomography, adjoint tomography updates the model by minimizing the frequency-dependent Rayleigh wave traveltime delays between the REGFs and synthetic Green functions calculated by the spectral-element method. The multitaper traveltime difference measurement is applied in four-period bands: 20-35 s, 15-30 s, 10-20 s, and 6-15 s. The recovered model shows detailed crustal structures including pronounced low-velocity anomalies in the lower crust and a gradual crust-mantle transition zone beneath the northern Trans-North China Orogen, which suggest the possible intense thermo-chemical interactions between mantle-derived upwelling melts and the lower crust, probably associated with the magmatic underplating during the Mesozoic to Cenozoic evolution of this region. To our knowledge, it is the first time that ambient noise adjoint tomography is implemented for a 2-D medium. Compared with the intensive computational cost and storage requirement of 3-D adjoint tomography, this method offers a computationally efficient and inexpensive alternative to imaging fine-scale crustal structures beneath linear arrays.

An integrated 3-Dimensional Genome Modeling Engine for data-driven simulation of spatial genome organization.

PubMed

Szałaj, Przemysław; Tang, Zhonghui; Michalski, Paul; Pietal, Michal J; Luo, Oscar J; Sadowski, Michał; Li, Xingwang; Radew, Kamen; Ruan, Yijun; Plewczynski, Dariusz

2016-12-01

ChIA-PET is a high-throughput mapping technology that reveals long-range chromatin interactions and provides insights into the basic principles of spatial genome organization and gene regulation mediated by specific protein factors. Recently, we showed that a single ChIA-PET experiment provides information at all genomic scales of interest, from the high-resolution locations of binding sites and enriched chromatin interactions mediated by specific protein factors, to the low resolution of nonenriched interactions that reflect topological neighborhoods of higher-order chromosome folding. This multilevel nature of ChIA-PET data offers an opportunity to use multiscale 3D models to study structural-functional relationships at multiple length scales, but doing so requires a structural modeling platform. Here, we report the development of 3D-GNOME (3-Dimensional Genome Modeling Engine), a complete computational pipeline for 3D simulation using ChIA-PET data. 3D-GNOME consists of three integrated components: a graph-distance-based heat map normalization tool, a 3D modeling platform, and an interactive 3D visualization tool. Using ChIA-PET and Hi-C data derived from human B-lymphocytes, we demonstrate the effectiveness of 3D-GNOME in building 3D genome models at multiple levels, including the entire genome, individual chromosomes, and specific segments at megabase (Mb) and kilobase (kb) resolutions of single average and ensemble structures. Further incorporation of CTCF-motif orientation and high-resolution looping patterns in 3D simulation provided additional reliability of potential biologically plausible topological structures. © 2016 Szałaj et al.; Published by Cold Spring Harbor Laboratory Press.

Forensic microradiology: micro-computed tomography (Micro-CT) and analysis of patterned injuries inside of bone.

PubMed

Thali, Michael J; Taubenreuther, Ulrike; Karolczak, Marek; Braun, Marcel; Brueschweiler, Walter; Kalender, Willi A; Dirnhofer, Richard

2003-11-01

When a knife is stabbed in bone, it leaves an impression in the bone. The characteristics (shape, size, etc.) may indicate the type of tool used to produce the patterned injury in bone. Until now it has been impossible in forensic sciences to document such damage precisely and non-destructively. Micro-computed tomography (Micro-CT) offers an opportunity to analyze patterned injuries of tool marks made in bone. Using high-resolution Micro-CT and computer software, detailed analysis of three-dimensional (3D) architecture has recently become feasible and allows microstructural 3D bone information to be collected. With adequate viewing software, data from 2D slice of an arbitrary plane can be extracted from 3D datasets. Using such software as a "digital virtual knife," the examiner can interactively section and analyze the 3D sample. Analysis of the bone injury revealed that Micro-CT provides an opportunity to correlate a bone injury to an injury-causing instrument. Even broken knife tips can be graphically and non-destructively assigned to a suspect weapon.

Quadcopter control in three-dimensional space using a noninvasive motor imagery-based brain-computer interface

NASA Astrophysics Data System (ADS)

LaFleur, Karl; Cassady, Kaitlin; Doud, Alexander; Shades, Kaleb; Rogin, Eitan; He, Bin

2013-08-01

Objective. At the balanced intersection of human and machine adaptation is found the optimally functioning brain-computer interface (BCI). In this study, we report a novel experiment of BCI controlling a robotic quadcopter in three-dimensional (3D) physical space using noninvasive scalp electroencephalogram (EEG) in human subjects. We then quantify the performance of this system using metrics suitable for asynchronous BCI. Lastly, we examine the impact that the operation of a real world device has on subjects' control in comparison to a 2D virtual cursor task. Approach. Five human subjects were trained to modulate their sensorimotor rhythms to control an AR Drone navigating a 3D physical space. Visual feedback was provided via a forward facing camera on the hull of the drone. Main results. Individual subjects were able to accurately acquire up to 90.5% of all valid targets presented while travelling at an average straight-line speed of 0.69 m s-1. Significance. Freely exploring and interacting with the world around us is a crucial element of autonomy that is lost in the context of neurodegenerative disease. Brain-computer interfaces are systems that aim to restore or enhance a user's ability to interact with the environment via a computer and through the use of only thought. We demonstrate for the first time the ability to control a flying robot in 3D physical space using noninvasive scalp recorded EEG in humans. Our work indicates the potential of noninvasive EEG-based BCI systems for accomplish complex control in 3D physical space. The present study may serve as a framework for the investigation of multidimensional noninvasive BCI control in a physical environment using telepresence robotics.

Quadcopter control in three-dimensional space using a noninvasive motor imagery-based brain-computer interface.

PubMed

LaFleur, Karl; Cassady, Kaitlin; Doud, Alexander; Shades, Kaleb; Rogin, Eitan; He, Bin

2013-08-01

At the balanced intersection of human and machine adaptation is found the optimally functioning brain-computer interface (BCI). In this study, we report a novel experiment of BCI controlling a robotic quadcopter in three-dimensional (3D) physical space using noninvasive scalp electroencephalogram (EEG) in human subjects. We then quantify the performance of this system using metrics suitable for asynchronous BCI. Lastly, we examine the impact that the operation of a real world device has on subjects' control in comparison to a 2D virtual cursor task. Five human subjects were trained to modulate their sensorimotor rhythms to control an AR Drone navigating a 3D physical space. Visual feedback was provided via a forward facing camera on the hull of the drone. Individual subjects were able to accurately acquire up to 90.5% of all valid targets presented while travelling at an average straight-line speed of 0.69 m s(-1). Freely exploring and interacting with the world around us is a crucial element of autonomy that is lost in the context of neurodegenerative disease. Brain-computer interfaces are systems that aim to restore or enhance a user's ability to interact with the environment via a computer and through the use of only thought. We demonstrate for the first time the ability to control a flying robot in 3D physical space using noninvasive scalp recorded EEG in humans. Our work indicates the potential of noninvasive EEG-based BCI systems for accomplish complex control in 3D physical space. The present study may serve as a framework for the investigation of multidimensional noninvasive BCI control in a physical environment using telepresence robotics.

WebTOP: A 3D Interactive System for Teaching and Learning Optics

ERIC Educational Resources Information Center

Mzoughi, Taha; Herring, S. Davis; Foley, John T.; Morris, Matthew J.; Gilbert, Peter J.

2007-01-01

WebTOP is a three-dimensional, Web-based, interactive computer graphics system that helps instructors teach and students learn about waves and optics. Current subject areas include waves, geometrical optics, reflection and refraction, polarization, interference, diffraction, lasers, and scattering. Some of the topics covered are suited for…

Visualizing planetary data by using 3D engines

NASA Astrophysics Data System (ADS)

Elgner, S.; Adeli, S.; Gwinner, K.; Preusker, F.; Kersten, E.; Matz, K.-D.; Roatsch, T.; Jaumann, R.; Oberst, J.

2017-09-01

We examined 3D gaming engines for their usefulness in visualizing large planetary image data sets. These tools allow us to include recent developments in the field of computer graphics in our scientific visualization systems and present data products interactively and in higher quality than before. We started to set up the first applications which will take use of virtual reality (VR) equipment.

3D printing in chemical engineering and catalytic technology: structured catalysts, mixers and reactors.

PubMed

Parra-Cabrera, Cesar; Achille, Clement; Kuhn, Simon; Ameloot, Rob

2018-01-02

Computer-aided fabrication technologies combined with simulation and data processing approaches are changing our way of manufacturing and designing functional objects. Also in the field of catalytic technology and chemical engineering the impact of additive manufacturing, also referred to as 3D printing, is steadily increasing thanks to a rapidly decreasing equipment threshold. Although still in an early stage, the rapid and seamless transition between digital data and physical objects enabled by these fabrication tools will benefit both research and manufacture of reactors and structured catalysts. Additive manufacturing closes the gap between theory and experiment, by enabling accurate fabrication of geometries optimized through computational fluid dynamics and the experimental evaluation of their properties. This review highlights the research using 3D printing and computational modeling as digital tools for the design and fabrication of reactors and structured catalysts. The goal of this contribution is to stimulate interactions at the crossroads of chemistry and materials science on the one hand and digital fabrication and computational modeling on the other.

Modeling mechanical cardiopulmonary interactions for virtual environments.

PubMed

Kaye, J M

1997-01-01

We have developed a computer system for modeling mechanical cardiopulmonary behavior in an interactive, 3D virtual environment. The system consists of a compact, scalar description of cardiopulmonary mechanics, with an emphasis on respiratory mechanics, that drives deformable 3D anatomy to simulate mechanical behaviors of and interactions between physiological systems. Such an environment can be used to facilitate exploration of cardiopulmonary physiology, particularly in situations that are difficult to reproduce clinically. We integrate 3D deformable body dynamics with new, formal models of (scalar) cardiorespiratory physiology, associating the scalar physiological variables and parameters with corresponding 3D anatomy. Our approach is amenable to modeling patient-specific circumstances in two ways. First, using CT scan data, we apply semi-automatic methods for extracting and reconstructing the anatomy to use in our simulations. Second, our scalar models are defined in terms of clinically-measurable, patient-specific parameters. This paper describes our approach and presents a sample of results showing normal breathing and acute effects of pneumothoraces.

Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods

NASA Astrophysics Data System (ADS)

Christensen, Anders S.; Kromann, Jimmy C.; Jensen, Jan H.; Cui, Qiang

2017-10-01

To facilitate further development of approximate quantum mechanical methods for condensed phase applications, we present a new benchmark dataset of intermolecular interaction energies in the solution phase for a set of 15 dimers, each containing one charged monomer. The reference interaction energy in solution is computed via a thermodynamic cycle that integrates dimer binding energy in the gas phase at the coupled cluster level and solute-solvent interaction with density functional theory; the estimated uncertainty of such calculated interaction energy is ±1.5 kcal/mol. The dataset is used to benchmark the performance of a set of semi-empirical quantum mechanical (SQM) methods that include DFTB3-D3, DFTB3/CPE-D3, OM2-D3, PM6-D3, PM6-D3H+, and PM7 as well as the HF-3c method. We find that while all tested SQM methods tend to underestimate binding energies in the gas phase with a root-mean-squared error (RMSE) of 2-5 kcal/mol, they overestimate binding energies in the solution phase with an RMSE of 3-4 kcal/mol, with the exception of DFTB3/CPE-D3 and OM2-D3, for which the systematic deviation is less pronounced. In addition, we find that HF-3c systematically overestimates binding energies in both gas and solution phases. As most approximate QM methods are parametrized and evaluated using data measured or calculated in the gas phase, the dataset represents an important first step toward calibrating QM based methods for application in the condensed phase where polarization and exchange repulsion need to be treated in a balanced fashion.

A fast and accurate method to predict 2D and 3D aerodynamic boundary layer flows

NASA Astrophysics Data System (ADS)

Bijleveld, H. A.; Veldman, A. E. P.

2014-12-01

A quasi-simultaneous interaction method is applied to predict 2D and 3D aerodynamic flows. This method is suitable for offshore wind turbine design software as it is a very accurate and computationally reasonably cheap method. This study shows the results for a NACA 0012 airfoil. The two applied solvers converge to the experimental values when the grid is refined. We also show that in separation the eigenvalues remain positive thus avoiding the Goldstein singularity at separation. In 3D we show a flow over a dent in which separation occurs. A rotating flat plat is used to show the applicability of the method for rotating flows. The shown capabilities of the method indicate that the quasi-simultaneous interaction method is suitable for design methods for offshore wind turbine blades.

The 3D widgets for exploratory scientific visualization

NASA Technical Reports Server (NTRS)

Herndon, Kenneth P.; Meyer, Tom

1995-01-01

Computational fluid dynamics (CFD) techniques are used to simulate flows of fluids like air or water around such objects as airplanes and automobiles. These techniques usually generate very large amounts of numerical data which are difficult to understand without using graphical scientific visualization techniques. There are a number of commercial scientific visualization applications available today which allow scientists to control visualization tools via textual and/or 2D user interfaces. However, these user interfaces are often difficult to use. We believe that 3D direct-manipulation techniques for interactively controlling visualization tools will provide opportunities for powerful and useful interfaces with which scientists can more effectively explore their datasets. A few systems have been developed which use these techniques. In this paper, we will present a variety of 3D interaction techniques for manipulating parameters of visualization tools used to explore CFD datasets, and discuss in detail various techniques for positioning tools in a 3D scene.

Visualizing topography: Effects of presentation strategy, gender, and spatial ability

NASA Astrophysics Data System (ADS)

McAuliffe, Carla

2003-10-01

This study investigated the effect of different presentation strategies (2-D static visuals, 3-D animated visuals, and 3-D interactive, animated visuals) and gender on achievement, time-spent-on visual treatment, and attitude during a computer-based science lesson about reading and interpreting topographic maps. The study also examined the relationship of spatial ability and prior knowledge to gender, achievement, and time-spent-on visual treatment. Students enrolled in high school chemistry-physics were pretested and given two spatial ability tests. They were blocked by gender and randomly assigned to one of three levels of presentation strategy or the control group. After controlling for the effects of spatial ability and prior knowledge with analysis of covariance, three significant differences were found between the versions: (a) the 2-D static treatment group scored significantly higher on the posttest than the control group; (b) the 3-D animated treatment group scored significantly higher on the posttest than the control group; and (c) the 2-D static treatment group scored significantly higher on the posttest than the 3-D interactive animated treatment group. Furthermore, the 3-D interactive animated treatment group spent significantly more time on the visual screens than the 2-D static treatment group. Analyses of student attitudes revealed that most students felt the landform visuals in the computer-based program helped them learn, but not in a way they would describe as fun. Significant differences in attitude were found by treatment and by gender. In contrast to findings from other studies, no gender differences were found on either of the two spatial tests given in this study. Cognitive load, cognitive involvement, and solution strategy are offered as three key factors that may help explain the results of this study. Implications for instructional design include suggestions about the use of 2-D static, 3-D animated and 3-D interactive animations as well as a recommendation about the inclusion of pretests in similar instructional programs. Areas for future research include investigating the effects of combinations of presentation strategies, continuing to examine the role of spatial ability in science achievement, and gaining cognitive insights about what it is that students do when learning to read and interpret topographic maps.

a Web-Based Interactive Tool for Multi-Resolution 3d Models of a Maya Archaeological Site

NASA Astrophysics Data System (ADS)

Agugiaro, G.; Remondino, F.; Girardi, G.; von Schwerin, J.; Richards-Rissetto, H.; De Amicis, R.

2011-09-01

Continuous technological advances in surveying, computing and digital-content delivery are strongly contributing to a change in the way Cultural Heritage is "perceived": new tools and methodologies for documentation, reconstruction and research are being created to assist not only scholars, but also to reach more potential users (e.g. students and tourists) willing to access more detailed information about art history and archaeology. 3D computer-simulated models, sometimes set in virtual landscapes, offer for example the chance to explore possible hypothetical reconstructions, while on-line GIS resources can help interactive analyses of relationships and change over space and time. While for some research purposes a traditional 2D approach may suffice, this is not the case for more complex analyses concerning spatial and temporal features of architecture, like for example the relationship of architecture and landscape, visibility studies etc. The project aims therefore at creating a tool, called "QueryArch3D" tool, which enables the web-based visualisation and queries of an interactive, multi-resolution 3D model in the framework of Cultural Heritage. More specifically, a complete Maya archaeological site, located in Copan (Honduras), has been chosen as case study to test and demonstrate the platform's capabilities. Much of the site has been surveyed and modelled at different levels of detail (LoD) and the geometric model has been semantically segmented and integrated with attribute data gathered from several external data sources. The paper describes the characteristics of the research work, along with its implementation issues and the initial results of the developed prototype.

Exploring 3D non-interpenetrated metal-organic framework with malonate-bridged Co(II) coordination polymer: structural elucidation and theoretical study

NASA Astrophysics Data System (ADS)

Hossain, Anowar; Mandal, Tripti; Mitra, Monojit; Manna, Prankrishna; Bauzá, Antonio; Frontera, Antonio; Seth, Saikat Kumar; Mukhopadhyay, Subrata

2017-12-01

A Co(II)-based coordination polymer with tetranuclear cobalt(II)-malonate cluster has been easily generated by aqueous medium self-assembly from Cobalt(II) chloride hexahydrate and malonic acid. The structure exhibits a non-interpenetrating, highly undulating two-dimensional (2D) bi-layer network with (4,4) topology. The crystal structure is composed of infinite interdigitated 2D metal-organic bi-layers which extended to an intricate 3D framework through the interbilayer hydrogen bonds. We have studied energetically by means of Density Functional Theory (DFT) calculations the H-bonding interactions that connect the 2D metal-organic bi-layers. The finite theoretical models have been used to compute conventional O‒H•••O and unconventional C‒H•••O interactions which plays a key role to build 3D architecture.

Receptor-based 3D QSAR analysis of estrogen receptor ligands - merging the accuracy of receptor-based alignments with the computational efficiency of ligand-based methods

NASA Astrophysics Data System (ADS)

Sippl, Wolfgang

2000-08-01

One of the major challenges in computational approaches to drug design is the accurate prediction of binding affinity of biomolecules. In the present study several prediction methods for a published set of estrogen receptor ligands are investigated and compared. The binding modes of 30 ligands were determined using the docking program AutoDock and were compared with available X-ray structures of estrogen receptor-ligand complexes. On the basis of the docking results an interaction energy-based model, which uses the information of the whole ligand-receptor complex, was generated. Several parameters were modified in order to analyze their influence onto the correlation between binding affinities and calculated ligand-receptor interaction energies. The highest correlation coefficient ( r 2 = 0.617, q 2 LOO = 0.570) was obtained considering protein flexibility during the interaction energy evaluation. The second prediction method uses a combination of receptor-based and 3D quantitative structure-activity relationships (3D QSAR) methods. The ligand alignment obtained from the docking simulations was taken as basis for a comparative field analysis applying the GRID/GOLPE program. Using the interaction field derived with a water probe and applying the smart region definition (SRD) variable selection, a significant and robust model was obtained ( r 2 = 0.991, q 2 LOO = 0.921). The predictive ability of the established model was further evaluated by using a test set of six additional compounds. The comparison with the generated interaction energy-based model and with a traditional CoMFA model obtained using a ligand-based alignment ( r 2 = 0.951, q 2 LOO = 0.796) indicates that the combination of receptor-based and 3D QSAR methods is able to improve the quality of the underlying model.

PLOT3D/AMES, APOLLO UNIX VERSION USING GMR3D (WITHOUT TURB3D)

NASA Technical Reports Server (NTRS)

Buning, P.

1994-01-01

PLOT3D is an interactive graphics program designed to help scientists visualize computational fluid dynamics (CFD) grids and solutions. Today, supercomputers and CFD algorithms can provide scientists with simulations of such highly complex phenomena that obtaining an understanding of the simulations has become a major problem. Tools which help the scientist visualize the simulations can be of tremendous aid. PLOT3D/AMES offers more functions and features, and has been adapted for more types of computers than any other CFD graphics program. Version 3.6b+ is supported for five computers and graphic libraries. Using PLOT3D, CFD physicists can view their computational models from any angle, observing the physics of problems and the quality of solutions. As an aid in designing aircraft, for example, PLOT3D's interactive computer graphics can show vortices, temperature, reverse flow, pressure, and dozens of other characteristics of air flow during flight. As critical areas become obvious, they can easily be studied more closely using a finer grid. PLOT3D is part of a computational fluid dynamics software cycle. First, a program such as 3DGRAPE (ARC-12620) helps the scientist generate computational grids to model an object and its surrounding space. Once the grids have been designed and parameters such as the angle of attack, Mach number, and Reynolds number have been specified, a "flow-solver" program such as INS3D (ARC-11794 or COS-10019) solves the system of equations governing fluid flow, usually on a supercomputer. Grids sometimes have as many as two million points, and the "flow-solver" produces a solution file which contains density, x- y- and z-momentum, and stagnation energy for each grid point. With such a solution file and a grid file containing up to 50 grids as input, PLOT3D can calculate and graphically display any one of 74 functions, including shock waves, surface pressure, velocity vectors, and particle traces. PLOT3D's 74 functions are organized into five groups: 1) Grid Functions for grids, grid-checking, etc.; 2) Scalar Functions for contour or carpet plots of density, pressure, temperature, Mach number, vorticity magnitude, helicity, etc.; 3) Vector Functions for vector plots of velocity, vorticity, momentum, and density gradient, etc.; 4) Particle Trace Functions for rake-like plots of particle flow or vortex lines; and 5) Shock locations based on pressure gradient. TURB3D is a modification of PLOT3D which is used for viewing CFD simulations of incompressible turbulent flow. Input flow data consists of pressure, velocity and vorticity. Typical quantities to plot include local fluctuations in flow quantities and turbulent production terms, plotted in physical or wall units. PLOT3D/TURB3D includes both TURB3D and PLOT3D because the operation of TURB3D is identical to PLOT3D, and there is no additional sample data or printed documentation for TURB3D. Graphical capabilities of PLOT3D version 3.6b+ vary among the implementations available through COSMIC. Customers are encouraged to purchase and carefully review the PLOT3D manual before ordering the program for a specific computer and graphics library. There is only one manual for use with all implementations of PLOT3D, and although this manual generally assumes that the Silicon Graphics Iris implementation is being used, informative comments concerning other implementations appear throughout the text. With all implementations, the visual representation of the object and flow field created by PLOT3D consists of points, lines, and polygons. Points can be represented with dots or symbols, color can be used to denote data values, and perspective is used to show depth. Differences among implementations impact the program's ability to use graphical features that are based on 3D polygons, the user's ability to manipulate the graphical displays, and the user's ability to obtain alternate forms of output. The Apollo implementation of PLOT3D uses some of the capabilities of Apollo's 3-dimensional graphics hardware, but does not take advantage of the shading and hidden line/surface removal capabilities of the Apollo DN10000. Although this implementation does not offer a capability for putting text on plots, it does support the use of a mouse to translate, rotate, or zoom in on views. The version 3.6b+ Apollo implementations of PLOT3D (ARC-12789) and PLOT3D/TURB3D (ARC-12785) were developed for use on Apollo computers running UNIX System V with BSD 4.3 extensions and the graphics library GMR3D Version 2.0. The standard distribution media for each of these programs is a 9-track, 6250 bpi magnetic tape in TAR format. Customers purchasing one implementation version of PLOT3D or PLOT3D/TURB3D will be given a $200 discount on each additional implementation version ordered at the same time. Version 3.6b+ of PLOT3D and PLOT3D/TURB3D are also supported for the following computers and graphics libraries: 1) generic UNIX Supercomputer and IRIS, suitable for CRAY 2/UNICOS, CONVEX, and Alliant with remote IRIS 2xxx/3xxx or IRIS 4D (ARC-12779, ARC-12784); 2) VAX computers running VMS Version 5.0 and DISSPLA Version 11.0 (ARC-12777, ARC-12781); 3) generic UNIX and DISSPLA Version 11.0 (ARC-12788, ARC-12778); and (4) Silicon Graphics IRIS 2xxx/3xxx or IRIS 4D workstations (ARC-12783, ARC-12782). Silicon Graphics Iris, IRIS 4D, and IRIS 2xxx/3xxx are trademarks of Silicon Graphics Incorporated. VAX and VMS are trademarks of Digital Electronics Corporation. DISSPLA is a trademark of Computer Associates. CRAY 2 and UNICOS are trademarks of CRAY Research, Incorporated. CONVEX is a trademark of Convex Computer Corporation. Alliant is a trademark of Alliant. Apollo and GMR3D are trademarks of Hewlett-Packard, Incorporated. UNIX is a registered trademark of AT&T.

PLOT3D/AMES, APOLLO UNIX VERSION USING GMR3D (WITH TURB3D)

NASA Technical Reports Server (NTRS)

Buning, P.

1994-01-01

PLOT3D is an interactive graphics program designed to help scientists visualize computational fluid dynamics (CFD) grids and solutions. Today, supercomputers and CFD algorithms can provide scientists with simulations of such highly complex phenomena that obtaining an understanding of the simulations has become a major problem. Tools which help the scientist visualize the simulations can be of tremendous aid. PLOT3D/AMES offers more functions and features, and has been adapted for more types of computers than any other CFD graphics program. Version 3.6b+ is supported for five computers and graphic libraries. Using PLOT3D, CFD physicists can view their computational models from any angle, observing the physics of problems and the quality of solutions. As an aid in designing aircraft, for example, PLOT3D's interactive computer graphics can show vortices, temperature, reverse flow, pressure, and dozens of other characteristics of air flow during flight. As critical areas become obvious, they can easily be studied more closely using a finer grid. PLOT3D is part of a computational fluid dynamics software cycle. First, a program such as 3DGRAPE (ARC-12620) helps the scientist generate computational grids to model an object and its surrounding space. Once the grids have been designed and parameters such as the angle of attack, Mach number, and Reynolds number have been specified, a "flow-solver" program such as INS3D (ARC-11794 or COS-10019) solves the system of equations governing fluid flow, usually on a supercomputer. Grids sometimes have as many as two million points, and the "flow-solver" produces a solution file which contains density, x- y- and z-momentum, and stagnation energy for each grid point. With such a solution file and a grid file containing up to 50 grids as input, PLOT3D can calculate and graphically display any one of 74 functions, including shock waves, surface pressure, velocity vectors, and particle traces. PLOT3D's 74 functions are organized into five groups: 1) Grid Functions for grids, grid-checking, etc.; 2) Scalar Functions for contour or carpet plots of density, pressure, temperature, Mach number, vorticity magnitude, helicity, etc.; 3) Vector Functions for vector plots of velocity, vorticity, momentum, and density gradient, etc.; 4) Particle Trace Functions for rake-like plots of particle flow or vortex lines; and 5) Shock locations based on pressure gradient. TURB3D is a modification of PLOT3D which is used for viewing CFD simulations of incompressible turbulent flow. Input flow data consists of pressure, velocity and vorticity. Typical quantities to plot include local fluctuations in flow quantities and turbulent production terms, plotted in physical or wall units. PLOT3D/TURB3D includes both TURB3D and PLOT3D because the operation of TURB3D is identical to PLOT3D, and there is no additional sample data or printed documentation for TURB3D. Graphical capabilities of PLOT3D version 3.6b+ vary among the implementations available through COSMIC. Customers are encouraged to purchase and carefully review the PLOT3D manual before ordering the program for a specific computer and graphics library. There is only one manual for use with all implementations of PLOT3D, and although this manual generally assumes that the Silicon Graphics Iris implementation is being used, informative comments concerning other implementations appear throughout the text. With all implementations, the visual representation of the object and flow field created by PLOT3D consists of points, lines, and polygons. Points can be represented with dots or symbols, color can be used to denote data values, and perspective is used to show depth. Differences among implementations impact the program's ability to use graphical features that are based on 3D polygons, the user's ability to manipulate the graphical displays, and the user's ability to obtain alternate forms of output. The Apollo implementation of PLOT3D uses some of the capabilities of Apollo's 3-dimensional graphics hardware, but does not take advantage of the shading and hidden line/surface removal capabilities of the Apollo DN10000. Although this implementation does not offer a capability for putting text on plots, it does support the use of a mouse to translate, rotate, or zoom in on views. The version 3.6b+ Apollo implementations of PLOT3D (ARC-12789) and PLOT3D/TURB3D (ARC-12785) were developed for use on Apollo computers running UNIX System V with BSD 4.3 extensions and the graphics library GMR3D Version 2.0. The standard distribution media for each of these programs is a 9-track, 6250 bpi magnetic tape in TAR format. Customers purchasing one implementation version of PLOT3D or PLOT3D/TURB3D will be given a $200 discount on each additional implementation version ordered at the same time. Version 3.6b+ of PLOT3D and PLOT3D/TURB3D are also supported for the following computers and graphics libraries: 1) generic UNIX Supercomputer and IRIS, suitable for CRAY 2/UNICOS, CONVEX, and Alliant with remote IRIS 2xxx/3xxx or IRIS 4D (ARC-12779, ARC-12784); 2) VAX computers running VMS Version 5.0 and DISSPLA Version 11.0 (ARC-12777, ARC-12781); 3) generic UNIX and DISSPLA Version 11.0 (ARC-12788, ARC-12778); and (4) Silicon Graphics IRIS 2xxx/3xxx or IRIS 4D workstations (ARC-12783, ARC-12782). Silicon Graphics Iris, IRIS 4D, and IRIS 2xxx/3xxx are trademarks of Silicon Graphics Incorporated. VAX and VMS are trademarks of Digital Electronics Corporation. DISSPLA is a trademark of Computer Associates. CRAY 2 and UNICOS are trademarks of CRAY Research, Incorporated. CONVEX is a trademark of Convex Computer Corporation. Alliant is a trademark of Alliant. Apollo and GMR3D are trademarks of Hewlett-Packard, Incorporated. UNIX is a registered trademark of AT&T.

3D/2D image registration using weighted histogram of gradient directions

NASA Astrophysics Data System (ADS)

Ghafurian, Soheil; Hacihaliloglu, Ilker; Metaxas, Dimitris N.; Tan, Virak; Li, Kang

2015-03-01

Three dimensional (3D) to two dimensional (2D) image registration is crucial in many medical applications such as image-guided evaluation of musculoskeletal disorders. One of the key problems is to estimate the 3D CT- reconstructed bone model positions (translation and rotation) which maximize the similarity between the digitally reconstructed radiographs (DRRs) and the 2D fluoroscopic images using a registration method. This problem is computational-intensive due to a large search space and the complicated DRR generation process. Also, finding a similarity measure which converges to the global optimum instead of local optima adds to the challenge. To circumvent these issues, most existing registration methods need a manual initialization, which requires user interaction and is prone to human error. In this paper, we introduce a novel feature-based registration method using the weighted histogram of gradient directions of images. This method simplifies the computation by searching the parameter space (rotation and translation) sequentially rather than simultaneously. In our numeric simulation experiments, the proposed registration algorithm was able to achieve sub-millimeter and sub-degree accuracies. Moreover, our method is robust to the initial guess. It can tolerate up to +/-90°rotation offset from the global optimal solution, which minimizes the need for human interaction to initialize the algorithm.

Efficient implementation of three-dimensional reference interaction site model self-consistent-field method: Application to solvatochromic shift calculations

NASA Astrophysics Data System (ADS)

Minezawa, Noriyuki; Kato, Shigeki

2007-02-01

The authors present an implementation of the three-dimensional reference interaction site model self-consistent-field (3D-RISM-SCF) method. First, they introduce a robust and efficient algorithm for solving the 3D-RISM equation. The algorithm is a hybrid of the Newton-Raphson and Picard methods. The Jacobian matrix is analytically expressed in a computationally useful form. Second, they discuss the solute-solvent electrostatic interaction. For the solute to solvent route, the electrostatic potential (ESP) map on a 3D grid is constructed directly from the electron density. The charge fitting procedure is not required to determine the ESP. For the solvent to solute route, the ESP acting on the solute molecule is derived from the solvent charge distribution obtained by solving the 3D-RISM equation. Matrix elements of the solute-solvent interaction are evaluated by the direct numerical integration. A remarkable reduction in the computational time is observed in both routes. Finally, the authors implement the first derivatives of the free energy with respect to the solute nuclear coordinates. They apply the present method to "solute" water and formaldehyde in aqueous solvent using the simple point charge model, and the results are compared with those from other methods: the six-dimensional molecular Ornstein-Zernike SCF, the one-dimensional site-site RISM-SCF, and the polarizable continuum model. The authors also calculate the solvatochromic shifts of acetone, benzonitrile, and nitrobenzene using the present method and compare them with the experimental and other theoretical results.

Efficient implementation of three-dimensional reference interaction site model self-consistent-field method: application to solvatochromic shift calculations.

PubMed

Minezawa, Noriyuki; Kato, Shigeki

2007-02-07

The authors present an implementation of the three-dimensional reference interaction site model self-consistent-field (3D-RISM-SCF) method. First, they introduce a robust and efficient algorithm for solving the 3D-RISM equation. The algorithm is a hybrid of the Newton-Raphson and Picard methods. The Jacobian matrix is analytically expressed in a computationally useful form. Second, they discuss the solute-solvent electrostatic interaction. For the solute to solvent route, the electrostatic potential (ESP) map on a 3D grid is constructed directly from the electron density. The charge fitting procedure is not required to determine the ESP. For the solvent to solute route, the ESP acting on the solute molecule is derived from the solvent charge distribution obtained by solving the 3D-RISM equation. Matrix elements of the solute-solvent interaction are evaluated by the direct numerical integration. A remarkable reduction in the computational time is observed in both routes. Finally, the authors implement the first derivatives of the free energy with respect to the solute nuclear coordinates. They apply the present method to "solute" water and formaldehyde in aqueous solvent using the simple point charge model, and the results are compared with those from other methods: the six-dimensional molecular Ornstein-Zernike SCF, the one-dimensional site-site RISM-SCF, and the polarizable continuum model. The authors also calculate the solvatochromic shifts of acetone, benzonitrile, and nitrobenzene using the present method and compare them with the experimental and other theoretical results.

From Wheatstone to Cameron and beyond: overview in 3-D and 4-D imaging technology

NASA Astrophysics Data System (ADS)

Gilbreath, G. Charmaine

2012-02-01

This paper reviews three-dimensional (3-D) and four-dimensional (4-D) imaging technology, from Wheatstone through today, with some prognostications for near future applications. This field is rich in variety, subject specialty, and applications. A major trend, multi-view stereoscopy, is moving the field forward to real-time wide-angle 3-D reconstruction as breakthroughs in parallel processing and multi-processor computers enable very fast processing. Real-time holography meets 4-D imaging reconstruction at the goal of achieving real-time, interactive, 3-D imaging. Applications to telesurgery and telemedicine as well as to the needs of the defense and intelligence communities are also discussed.

3D-Printed Tissue-Mimicking Phantoms for Medical Imaging and Computational Validation Applications

PubMed Central

Shahmirzadi, Danial; Li, Ronny X.; Doyle, Barry J.; Konofagou, Elisa E.; McGloughlin, Tim M.

2014-01-01

Abstract Abdominal aortic aneurysm (AAA) is a permanent, irreversible dilation of the distal region of the aorta. Recent efforts have focused on improved AAA screening and biomechanics-based failure prediction. Idealized and patient-specific AAA phantoms are often employed to validate numerical models and imaging modalities. To produce such phantoms, the investment casting process is frequently used, reconstructing the 3D vessel geometry from computed tomography patient scans. In this study the alternative use of 3D printing to produce phantoms is investigated. The mechanical properties of flexible 3D-printed materials are benchmarked against proven elastomers. We demonstrate the utility of this process with particular application to the emerging imaging modality of ultrasound-based pulse wave imaging, a noninvasive diagnostic methodology being developed to obtain regional vascular wall stiffness properties, differentiating normal and pathologic tissue in vivo. Phantom wall displacements under pulsatile loading conditions were observed, showing good correlation to fluid–structure interaction simulations and regions of peak wall stress predicted by finite element analysis. 3D-printed phantoms show a strong potential to improve medical imaging and computational analysis, potentially helping bridge the gap between experimental and clinical diagnostic tools. PMID:28804733

PLOT3D/AMES, SGI IRIS VERSION (WITHOUT TURB3D)

NASA Technical Reports Server (NTRS)

Buning, P.

1994-01-01

PLOT3D is an interactive graphics program designed to help scientists visualize computational fluid dynamics (CFD) grids and solutions. Today, supercomputers and CFD algorithms can provide scientists with simulations of such highly complex phenomena that obtaining an understanding of the simulations has become a major problem. Tools which help the scientist visualize the simulations can be of tremendous aid. PLOT3D/AMES offers more functions and features, and has been adapted for more types of computers than any other CFD graphics program. Version 3.6b+ is supported for five computers and graphic libraries. Using PLOT3D, CFD physicists can view their computational models from any angle, observing the physics of problems and the quality of solutions. As an aid in designing aircraft, for example, PLOT3D's interactive computer graphics can show vortices, temperature, reverse flow, pressure, and dozens of other characteristics of air flow during flight. As critical areas become obvious, they can easily be studied more closely using a finer grid. PLOT3D is part of a computational fluid dynamics software cycle. First, a program such as 3DGRAPE (ARC-12620) helps the scientist generate computational grids to model an object and its surrounding space. Once the grids have been designed and parameters such as the angle of attack, Mach number, and Reynolds number have been specified, a "flow-solver" program such as INS3D (ARC-11794 or COS-10019) solves the system of equations governing fluid flow, usually on a supercomputer. Grids sometimes have as many as two million points, and the "flow-solver" produces a solution file which contains density, x- y- and z-momentum, and stagnation energy for each grid point. With such a solution file and a grid file containing up to 50 grids as input, PLOT3D can calculate and graphically display any one of 74 functions, including shock waves, surface pressure, velocity vectors, and particle traces. PLOT3D's 74 functions are organized into five groups: 1) Grid Functions for grids, grid-checking, etc.; 2) Scalar Functions for contour or carpet plots of density, pressure, temperature, Mach number, vorticity magnitude, helicity, etc.; 3) Vector Functions for vector plots of velocity, vorticity, momentum, and density gradient, etc.; 4) Particle Trace Functions for rake-like plots of particle flow or vortex lines; and 5) Shock locations based on pressure gradient. TURB3D is a modification of PLOT3D which is used for viewing CFD simulations of incompressible turbulent flow. Input flow data consists of pressure, velocity and vorticity. Typical quantities to plot include local fluctuations in flow quantities and turbulent production terms, plotted in physical or wall units. PLOT3D/TURB3D includes both TURB3D and PLOT3D because the operation of TURB3D is identical to PLOT3D, and there is no additional sample data or printed documentation for TURB3D. Graphical capabilities of PLOT3D version 3.6b+ vary among the implementations available through COSMIC. Customers are encouraged to purchase and carefully review the PLOT3D manual before ordering the program for a specific computer and graphics library. There is only one manual for use with all implementations of PLOT3D, and although this manual generally assumes that the Silicon Graphics Iris implementation is being used, informative comments concerning other implementations appear throughout the text. With all implementations, the visual representation of the object and flow field created by PLOT3D consists of points, lines, and polygons. Points can be represented with dots or symbols, color can be used to denote data values, and perspective is used to show depth. Differences among implementations impact the program's ability to use graphical features that are based on 3D polygons, the user's ability to manipulate the graphical displays, and the user's ability to obtain alternate forms of output. In each of these areas, the IRIS implementation of PLOT3D offers advanced features which aid visualization efforts. Shading and hidden line/surface removal can be used to enhance depth perception and other aspects of the graphical displays. A mouse can be used to translate, rotate, or zoom in on views. Files for several types of output can be produced. Two animation options are even offered: creation of simple animation sequences without the need for other software; and, creation of files for use in GAS (Graphics Animation System, ARC-12379), an IRIS program which offers more complex rendering and animation capabilities and can record images to digital disk, video tape, or 16-mm film. The version 3.6b+ SGI implementations of PLOT3D (ARC-12783) and PLOT3D/TURB3D (ARC-12782) were developed for use on Silicon Graphics IRIS 2xxx/3xxx or IRIS 4D workstations. These programs are each distributed on one .25 inch magnetic tape cartridge in IRIS TAR format. Customers purchasing one implementation version of PLOT3D or PLOT3D/TURB3D will be given a $200 discount on each additional implementation version ordered at the same time. Version 3.6b+ of PLOT3D and PLOT3D/TURB3D are also supported for the following computers and graphics libraries: (1) generic UNIX Supercomputer and IRIS, suitable for CRAY 2/UNICOS, CONVEX, and Alliant with remote IRIS 2xxx/3xxx or IRIS 4D (ARC-12779, ARC-12784); (2) VAX computers running VMS Version 5.0 and DISSPLA Version 11.0 (ARC-12777,ARC-12781); (3) generic UNIX and DISSPLA Version 11.0 (ARC-12788, ARC-12778); and (4) Apollo computers running UNIX and GMR3D Version 2.0 (ARC-12789, ARC-12785 which have no capabilities to put text on plots). Silicon Graphics Iris, IRIS 4D, and IRIS 2xxx/3xxx are trademarks of Silicon Graphics Incorporated. VAX and VMS are trademarks of Digital Electronics Corporation. DISSPLA is a trademark of Computer Associates. CRAY 2 and UNICOS are trademarks of CRAY Research, Incorporated. CONVEX is a trademark of Convex Computer Corporation. Alliant is a trademark of Alliant. Apollo and GMR3D are trademarks of Hewlett-Packard, Incorporated. UNIX is a registered trademark of AT&T.

PLOT3D/AMES, SGI IRIS VERSION (WITH TURB3D)

NASA Technical Reports Server (NTRS)

Buning, P.

1994-01-01

PLOT3D is an interactive graphics program designed to help scientists visualize computational fluid dynamics (CFD) grids and solutions. Today, supercomputers and CFD algorithms can provide scientists with simulations of such highly complex phenomena that obtaining an understanding of the simulations has become a major problem. Tools which help the scientist visualize the simulations can be of tremendous aid. PLOT3D/AMES offers more functions and features, and has been adapted for more types of computers than any other CFD graphics program. Version 3.6b+ is supported for five computers and graphic libraries. Using PLOT3D, CFD physicists can view their computational models from any angle, observing the physics of problems and the quality of solutions. As an aid in designing aircraft, for example, PLOT3D's interactive computer graphics can show vortices, temperature, reverse flow, pressure, and dozens of other characteristics of air flow during flight. As critical areas become obvious, they can easily be studied more closely using a finer grid. PLOT3D is part of a computational fluid dynamics software cycle. First, a program such as 3DGRAPE (ARC-12620) helps the scientist generate computational grids to model an object and its surrounding space. Once the grids have been designed and parameters such as the angle of attack, Mach number, and Reynolds number have been specified, a "flow-solver" program such as INS3D (ARC-11794 or COS-10019) solves the system of equations governing fluid flow, usually on a supercomputer. Grids sometimes have as many as two million points, and the "flow-solver" produces a solution file which contains density, x- y- and z-momentum, and stagnation energy for each grid point. With such a solution file and a grid file containing up to 50 grids as input, PLOT3D can calculate and graphically display any one of 74 functions, including shock waves, surface pressure, velocity vectors, and particle traces. PLOT3D's 74 functions are organized into five groups: 1) Grid Functions for grids, grid-checking, etc.; 2) Scalar Functions for contour or carpet plots of density, pressure, temperature, Mach number, vorticity magnitude, helicity, etc.; 3) Vector Functions for vector plots of velocity, vorticity, momentum, and density gradient, etc.; 4) Particle Trace Functions for rake-like plots of particle flow or vortex lines; and 5) Shock locations based on pressure gradient. TURB3D is a modification of PLOT3D which is used for viewing CFD simulations of incompressible turbulent flow. Input flow data consists of pressure, velocity and vorticity. Typical quantities to plot include local fluctuations in flow quantities and turbulent production terms, plotted in physical or wall units. PLOT3D/TURB3D includes both TURB3D and PLOT3D because the operation of TURB3D is identical to PLOT3D, and there is no additional sample data or printed documentation for TURB3D. Graphical capabilities of PLOT3D version 3.6b+ vary among the implementations available through COSMIC. Customers are encouraged to purchase and carefully review the PLOT3D manual before ordering the program for a specific computer and graphics library. There is only one manual for use with all implementations of PLOT3D, and although this manual generally assumes that the Silicon Graphics Iris implementation is being used, informative comments concerning other implementations appear throughout the text. With all implementations, the visual representation of the object and flow field created by PLOT3D consists of points, lines, and polygons. Points can be represented with dots or symbols, color can be used to denote data values, and perspective is used to show depth. Differences among implementations impact the program's ability to use graphical features that are based on 3D polygons, the user's ability to manipulate the graphical displays, and the user's ability to obtain alternate forms of output. In each of these areas, the IRIS implementation of PLOT3D offers advanced features which aid visualization efforts. Shading and hidden line/surface removal can be used to enhance depth perception and other aspects of the graphical displays. A mouse can be used to translate, rotate, or zoom in on views. Files for several types of output can be produced. Two animation options are even offered: creation of simple animation sequences without the need for other software; and, creation of files for use in GAS (Graphics Animation System, ARC-12379), an IRIS program which offers more complex rendering and animation capabilities and can record images to digital disk, video tape, or 16-mm film. The version 3.6b+ SGI implementations of PLOT3D (ARC-12783) and PLOT3D/TURB3D (ARC-12782) were developed for use on Silicon Graphics IRIS 2xxx/3xxx or IRIS 4D workstations. These programs are each distributed on one .25 inch magnetic tape cartridge in IRIS TAR format. Customers purchasing one implementation version of PLOT3D or PLOT3D/TURB3D will be given a $200 discount on each additional implementation version ordered at the same time. Version 3.6b+ of PLOT3D and PLOT3D/TURB3D are also supported for the following computers and graphics libraries: (1) generic UNIX Supercomputer and IRIS, suitable for CRAY 2/UNICOS, CONVEX, and Alliant with remote IRIS 2xxx/3xxx or IRIS 4D (ARC-12779, ARC-12784); (2) VAX computers running VMS Version 5.0 and DISSPLA Version 11.0 (ARC-12777,ARC-12781); (3) generic UNIX and DISSPLA Version 11.0 (ARC-12788, ARC-12778); and (4) Apollo computers running UNIX and GMR3D Version 2.0 (ARC-12789, ARC-12785 which have no capabilities to put text on plots). Silicon Graphics Iris, IRIS 4D, and IRIS 2xxx/3xxx are trademarks of Silicon Graphics Incorporated. VAX and VMS are trademarks of Digital Electronics Corporation. DISSPLA is a trademark of Computer Associates. CRAY 2 and UNICOS are trademarks of CRAY Research, Incorporated. CONVEX is a trademark of Convex Computer Corporation. Alliant is a trademark of Alliant. Apollo and GMR3D are trademarks of Hewlett-Packard, Incorporated. UNIX is a registered trademark of AT&T.

Homology Modeling of Dopamine D2 and D3 Receptors: Molecular Dynamics Refinement and Docking Evaluation

PubMed Central

Platania, Chiara Bianca Maria; Salomone, Salvatore; Leggio, Gian Marco; Drago, Filippo; Bucolo, Claudio

2012-01-01

Dopamine (DA) receptors, a class of G-protein coupled receptors (GPCRs), have been targeted for drug development for the treatment of neurological, psychiatric and ocular disorders. The lack of structural information about GPCRs and their ligand complexes has prompted the development of homology models of these proteins aimed at structure-based drug design. Crystal structure of human dopamine D3 (hD3) receptor has been recently solved. Based on the hD3 receptor crystal structure we generated dopamine D2 and D3 receptor models and refined them with molecular dynamics (MD) protocol. Refined structures, obtained from the MD simulations in membrane environment, were subsequently used in molecular docking studies in order to investigate potential sites of interaction. The structure of hD3 and hD2L receptors was differentiated by means of MD simulations and D3 selective ligands were discriminated, in terms of binding energy, by docking calculation. Robust correlation of computed and experimental Ki was obtained for hD3 and hD2L receptor ligands. In conclusion, the present computational approach seems suitable to build and refine structure models of homologous dopamine receptors that may be of value for structure-based drug discovery of selective dopaminergic ligands. PMID:22970199

Three-dimensional structural analysis using interactive graphics

NASA Technical Reports Server (NTRS)

Biffle, J.; Sumlin, H. A.

1975-01-01

The application of computer interactive graphics to three-dimensional structural analysis was described, with emphasis on the following aspects: (1) structural analysis, and (2) generation and checking of input data and examination of the large volume of output data (stresses, displacements, velocities, accelerations). Handling of three-dimensional input processing with a special MESH3D computer program was explained. Similarly, a special code PLTZ may be used to perform all the needed tasks for output processing from a finite element code. Examples were illustrated.

Use of Hilbert Curves in Parallelized CUDA code: Interaction of Interstellar Atoms with the Heliosphere

NASA Astrophysics Data System (ADS)

Destefano, Anthony; Heerikhuisen, Jacob

2015-04-01

Fully 3D particle simulations can be a computationally and memory expensive task, especially when high resolution grid cells are required. The problem becomes further complicated when parallelization is needed. In this work we focus on computational methods to solve these difficulties. Hilbert curves are used to map the 3D particle space to the 1D contiguous memory space. This method of organization allows for minimized cache misses on the GPU as well as a sorted structure that is equivalent to an octal tree data structure. This type of sorted structure is attractive for uses in adaptive mesh implementations due to the logarithm search time. Implementations using the Message Passing Interface (MPI) library and NVIDIA's parallel computing platform CUDA will be compared, as MPI is commonly used on server nodes with many CPU's. We will also compare static grid structures with those of adaptive mesh structures. The physical test bed will be simulating heavy interstellar atoms interacting with a background plasma, the heliosphere, simulated from fully consistent coupled MHD/kinetic particle code. It is known that charge exchange is an important factor in space plasmas, specifically it modifies the structure of the heliosphere itself. We would like to thank the Alabama Supercomputer Authority for the use of their computational resources.

A recommended workflow methodology in the creation of an educational and training application incorporating a digital reconstruction of the cerebral ventricular system and cerebrospinal fluid circulation to aid anatomical understanding.

PubMed

Manson, Amy; Poyade, Matthieu; Rea, Paul

2015-10-19

The use of computer-aided learning in education can be advantageous, especially when interactive three-dimensional (3D) models are used to aid learning of complex 3D structures. The anatomy of the ventricular system of the brain is difficult to fully understand as it is seldom seen in 3D, as is the flow of cerebrospinal fluid (CSF). This article outlines a workflow for the creation of an interactive training tool for the cerebral ventricular system, an educationally challenging area of anatomy. This outline is based on the use of widely available computer software packages. Using MR images of the cerebral ventricular system and several widely available commercial and free software packages, the techniques of 3D modelling, texturing, sculpting, image editing and animations were combined to create a workflow in the creation of an interactive educational and training tool. This was focussed on cerebral ventricular system anatomy, and the flow of cerebrospinal fluid. We have successfully created a robust methodology by using key software packages in the creation of an interactive education and training tool. This has resulted in an application being developed which details the anatomy of the ventricular system, and flow of cerebrospinal fluid using an anatomically accurate 3D model. In addition to this, our established workflow pattern presented here also shows how tutorials, animations and self-assessment tools can also be embedded into the training application. Through our creation of an established workflow in the generation of educational and training material for demonstrating cerebral ventricular anatomy and flow of cerebrospinal fluid, it has enormous potential to be adopted into student training in this field. With the digital age advancing rapidly, this has the potential to be used as an innovative tool alongside other methodologies for the training of future healthcare practitioners and scientists. This workflow could be used in the creation of other tools, which could be developed for use not only on desktop and laptop computers but also smartphones, tablets and fully immersive stereoscopic environments. It also could form the basis on which to build surgical simulations enhanced with haptic interaction.

Online 4d Reconstruction Using Multi-Images Available Under Open Access

NASA Astrophysics Data System (ADS)

Ioannides, M.; Hadjiprocopi, A.; Doulamis, N.; Doulamis, A.; Protopapadakis, E.; Makantasis, K.; Santos, P.; Fellner, D.; Stork, A.; Balet, O.; Julien, M.; Weinlinger, G.; Johnson, P. S.; Klein, M.; Fritsch, D.

2013-07-01

The advent of technology in digital cameras and their incorporation into virtually any smart mobile device has led to an explosion of the number of photographs taken every day. Today, the number of images stored online and available freely has reached unprecedented levels. It is estimated that in 2011, there were over 100 billion photographs stored in just one of the major social media sites. This number is growing exponentially. Moreover, advances in the fields of Photogrammetry and Computer Vision have led to significant breakthroughs such as the Structure from Motion algorithm which creates 3D models of objects using their twodimensional photographs. The existence of powerful and affordable computational machinery not only the reconstruction of complex structures but also entire cities. This paper illustrates an overview of our methodology for producing 3D models of Cultural Heritage structures such as monuments and artefacts from 2D data (pictures, video), available on Internet repositories, social media, Google Maps, Bing, etc. We also present new approaches to semantic enrichment of the end results and their subsequent export to Europeana, the European digital library, for integrated, interactive 3D visualisation within regular web browsers using WebGl and X3D. Our main goal is to enable historians, architects, archaeologists, urban planners and affiliated professionals to reconstruct views of historical structures from millions of images floating around the web and interact with them.

Spacecraft Orbit Design and Analysis (SODA), version 1.0 user's guide

NASA Technical Reports Server (NTRS)

Stallcup, Scott S.; Davis, John S.

1989-01-01

The Spacecraft Orbit Design and Analysis (SODA) computer program, Version 1.0 is described. SODA is a spaceflight mission planning system which consists of five program modules integrated around a common database and user interface. SODA runs on a VAX/VMS computer with an EVANS & SUTHERLAND PS300 graphics workstation. BOEING RIM-Version 7 relational database management system performs transparent database services. In the current version three program modules produce an interactive three dimensional (3D) animation of one or more satellites in planetary orbit. Satellite visibility and sensor coverage capabilities are also provided. One module produces an interactive 3D animation of the solar system. Another module calculates cumulative satellite sensor coverage and revisit time for one or more satellites. Currently Earth, Moon, and Mars systems are supported for all modules except the solar system module.

Predicting vapor liquid equilibria using density functional theory: A case study of argon

NASA Astrophysics Data System (ADS)

Goel, Himanshu; Ling, Sanliang; Ellis, Breanna Nicole; Taconi, Anna; Slater, Ben; Rai, Neeraj

2018-06-01

Predicting vapor liquid equilibria (VLE) of molecules governed by weak van der Waals (vdW) interactions using the first principles approach is a significant challenge. Due to the poor scaling of the post Hartree-Fock wave function theory with system size/basis functions, the Kohn-Sham density functional theory (DFT) is preferred for systems with a large number of molecules. However, traditional DFT cannot adequately account for medium to long range correlations which are necessary for modeling vdW interactions. Recent developments in DFT such as dispersion corrected models and nonlocal van der Waals functionals have attempted to address this weakness with a varying degree of success. In this work, we predict the VLE of argon and assess the performance of several density functionals and the second order Møller-Plesset perturbation theory (MP2) by determining critical and structural properties via first principles Monte Carlo simulations. PBE-D3, BLYP-D3, and rVV10 functionals were used to compute vapor liquid coexistence curves, while PBE0-D3, M06-2X-D3, and MP2 were used for computing liquid density at a single state point. The performance of the PBE-D3 functional for VLE is superior to other functionals (BLYP-D3 and rVV10). At T = 85 K and P = 1 bar, MP2 performs well for the density and structural features of the first solvation shell in the liquid phase.

Producing genome structure populations with the dynamic and automated PGS software.

PubMed

Hua, Nan; Tjong, Harianto; Shin, Hanjun; Gong, Ke; Zhou, Xianghong Jasmine; Alber, Frank

2018-05-01

Chromosome conformation capture technologies such as Hi-C are widely used to investigate the spatial organization of genomes. Because genome structures can vary considerably between individual cells of a population, interpreting ensemble-averaged Hi-C data can be challenging, in particular for long-range and interchromosomal interactions. We pioneered a probabilistic approach for the generation of a population of distinct diploid 3D genome structures consistent with all the chromatin-chromatin interaction probabilities from Hi-C experiments. Each structure in the population is a physical model of the genome in 3D. Analysis of these models yields new insights into the causes and the functional properties of the genome's organization in space and time. We provide a user-friendly software package, called PGS, which runs on local machines (for practice runs) and high-performance computing platforms. PGS takes a genome-wide Hi-C contact frequency matrix, along with information about genome segmentation, and produces an ensemble of 3D genome structures entirely consistent with the input. The software automatically generates an analysis report, and provides tools to extract and analyze the 3D coordinates of specific domains. Basic Linux command-line knowledge is sufficient for using this software. A typical running time of the pipeline is ∼3 d with 300 cores on a computer cluster to generate a population of 1,000 diploid genome structures at topological-associated domain (TAD)-level resolution.

VPython: Writing Real-time 3D Physics Programs

NASA Astrophysics Data System (ADS)

Chabay, Ruth

2001-06-01

VPython (http://cil.andrew.cmu.edu/projects/visual) combines the Python programming language with an innovative 3D graphics module called Visual, developed by David Scherer. Designed to make 3D physics simulations accessible to novice programmers, VPython allows the programmer to write a purely computational program without any graphics code, and produces an interactive realtime 3D graphical display. In a program 3D objects are created and their positions modified by computational algorithms. Running in a separate thread, the Visual module monitors the positions of these objects and renders them many times per second. Using the mouse, one can zoom and rotate to navigate through the scene. After one hour of instruction, students in an introductory physics course at Carnegie Mellon University, including those who have never programmed before, write programs in VPython to model the behavior of physical systems and to visualize fields in 3D. The Numeric array processing module allows the construction of more sophisticated simulations and models as well. VPython is free and open source. The Visual module is based on OpenGL, and runs on Windows, Linux, and Macintosh.

Experimental Investigation of Three-Dimensional Shock Wave Turbulent Boundary Layer Interaction: An Exploratory Study of Blunt Fin-Induced Flows.

DTIC Science & Technology

1980-03-01

distributions could be obtained. The pressure tappings were sampled using two computer controlled 48 port Model 48J4 Scanivalves equipped with Druck ...the boundary layer becomes turbulent, the upstream in- fluence drops to between 2 and 3D . 3.2 Pressure Distributions Off the Plane of Symmetry 3.2.1...upstream influence varies between 0.3 cm (0.12") and 7.6 cm (3.0"), a ratio of about 25, yet in terms of D , Iu lies between 2 and 3D . The figure shows

Flame-Generated Vorticity Production in Premixed Flame-Vortex Interactions

NASA Technical Reports Server (NTRS)

Patnaik, G.; Kailasanath, K.

2003-01-01

In this study, we use detailed time-dependent, multi-dimensional numerical simulations to investigate the relative importance of the processes leading to FGV in flame-vortex interactions in normal gravity and microgravity and to determine if the production of vorticity in flames in gravity is the same as that in zero gravity except for the contribution of the gravity term. The numerical simulations will be performed using the computational model developed at NRL, FLAME3D. FLAME3D is a parallel, multi-dimensional (either two- or three-dimensional) flame model based on FLIC2D, which has been used extensively to study the structure and stability of premixed hydrogen and methane flames.

Toward virtual anatomy: a stereoscopic 3-D interactive multimedia computer program for cranial osteology.

PubMed

Trelease, R B

1996-01-01

Advances in computer visualization and user interface technologies have enabled development of "virtual reality" programs that allow users to perceive and to interact with objects in artificial three-dimensional environments. Such technologies were used to create an image database and program for studying the human skull, a specimen that has become increasingly expensive and scarce. Stereoscopic image pairs of a museum-quality skull were digitized from multiple views. For each view, the stereo pairs were interlaced into a single, field-sequential stereoscopic picture using an image processing program. The resulting interlaced image files are organized in an interactive multimedia program. At run-time, gray-scale 3-D images are displayed on a large-screen computer monitor and observed through liquid-crystal shutter goggles. Users can then control the program and change views with a mouse and cursor to point-and-click on screen-level control words ("buttons"). For each view of the skull, an ID control button can be used to overlay pointers and captions for important structures. Pointing and clicking on "hidden buttons" overlying certain structures triggers digitized audio spoken word descriptions or mini lectures.

PLOT3D/AMES, UNIX SUPERCOMPUTER AND SGI IRIS VERSION (WITHOUT TURB3D)

NASA Technical Reports Server (NTRS)

Buning, P.

1994-01-01

PLOT3D is an interactive graphics program designed to help scientists visualize computational fluid dynamics (CFD) grids and solutions. Today, supercomputers and CFD algorithms can provide scientists with simulations of such highly complex phenomena that obtaining an understanding of the simulations has become a major problem. Tools which help the scientist visualize the simulations can be of tremendous aid. PLOT3D/AMES offers more functions and features, and has been adapted for more types of computers than any other CFD graphics program. Version 3.6b+ is supported for five computers and graphic libraries. Using PLOT3D, CFD physicists can view their computational models from any angle, observing the physics of problems and the quality of solutions. As an aid in designing aircraft, for example, PLOT3D's interactive computer graphics can show vortices, temperature, reverse flow, pressure, and dozens of other characteristics of air flow during flight. As critical areas become obvious, they can easily be studied more closely using a finer grid. PLOT3D is part of a computational fluid dynamics software cycle. First, a program such as 3DGRAPE (ARC-12620) helps the scientist generate computational grids to model an object and its surrounding space. Once the grids have been designed and parameters such as the angle of attack, Mach number, and Reynolds number have been specified, a "flow-solver" program such as INS3D (ARC-11794 or COS-10019) solves the system of equations governing fluid flow, usually on a supercomputer. Grids sometimes have as many as two million points, and the "flow-solver" produces a solution file which contains density, x- y- and z-momentum, and stagnation energy for each grid point. With such a solution file and a grid file containing up to 50 grids as input, PLOT3D can calculate and graphically display any one of 74 functions, including shock waves, surface pressure, velocity vectors, and particle traces. PLOT3D's 74 functions are organized into five groups: 1) Grid Functions for grids, grid-checking, etc.; 2) Scalar Functions for contour or carpet plots of density, pressure, temperature, Mach number, vorticity magnitude, helicity, etc.; 3) Vector Functions for vector plots of velocity, vorticity, momentum, and density gradient, etc.; 4) Particle Trace Functions for rake-like plots of particle flow or vortex lines; and 5) Shock locations based on pressure gradient. TURB3D is a modification of PLOT3D which is used for viewing CFD simulations of incompressible turbulent flow. Input flow data consists of pressure, velocity and vorticity. Typical quantities to plot include local fluctuations in flow quantities and turbulent production terms, plotted in physical or wall units. PLOT3D/TURB3D includes both TURB3D and PLOT3D because the operation of TURB3D is identical to PLOT3D, and there is no additional sample data or printed documentation for TURB3D. Graphical capabilities of PLOT3D version 3.6b+ vary among the implementations available through COSMIC. Customers are encouraged to purchase and carefully review the PLOT3D manual before ordering the program for a specific computer and graphics library. There is only one manual for use with all implementations of PLOT3D, and although this manual generally assumes that the Silicon Graphics Iris implementation is being used, informative comments concerning other implementations appear throughout the text. With all implementations, the visual representation of the object and flow field created by PLOT3D consists of points, lines, and polygons. Points can be represented with dots or symbols, color can be used to denote data values, and perspective is used to show depth. Differences among implementations impact the program's ability to use graphical features that are based on 3D polygons, the user's ability to manipulate the graphical displays, and the user's ability to obtain alternate forms of output. In addition to providing the advantages of performing complex calculations on a supercomputer, the Supercomputer/IRIS implementation of PLOT3D offers advanced 3-D, view manipulation, and animation capabilities. Shading and hidden line/surface removal can be used to enhance depth perception and other aspects of the graphical displays. A mouse can be used to translate, rotate, or zoom in on views. Files for several types of output can be produced. Two animation options are available. Simple animation sequences can be created on the IRIS, or,if an appropriately modified version of ARCGRAPH (ARC-12350) is accesible on the supercomputer, files can be created for use in GAS (Graphics Animation System, ARC-12379), an IRIS program which offers more complex rendering and animation capabilities and options for recording images to digital disk, video tape, or 16-mm film. The version 3.6b+ Supercomputer/IRIS implementations of PLOT3D (ARC-12779) and PLOT3D/TURB3D (ARC-12784) are suitable for use on CRAY 2/UNICOS, CONVEX, and ALLIANT computers with a remote Silicon Graphics IRIS 2xxx/3xxx or IRIS 4D workstation. These programs are distributed on .25 inch magnetic tape cartridges in IRIS TAR format. Customers purchasing one implementation version of PLOT3D or PLOT3D/TURB3D will be given a $200 discount on each additional implementation version ordered at the same time. Version 3.6b+ of PLOT3D and PLOT3D/TURB3D are also supported for the following computers and graphics libraries: (1) Silicon Graphics IRIS 2xxx/3xxx or IRIS 4D workstations (ARC-12783, ARC-12782); (2) VAX computers running VMS Version 5.0 and DISSPLA Version 11.0 (ARC12777, ARC-12781); (3) generic UNIX and DISSPLA Version 11.0 (ARC-12788, ARC-12778); and (4) Apollo computers running UNIX and GMR3D Version 2.0 (ARC-12789, ARC-12785 - which have no capabilities to put text on plots). Silicon Graphics Iris, IRIS 4D, and IRIS 2xxx/3xxx are trademarks of Silicon Graphics Incorporated. VAX and VMS are trademarks of Digital Electronics Corporation. DISSPLA is a trademark of Computer Associates. CRAY 2 and UNICOS are trademarks of CRAY Research, Incorporated. CONVEX is a trademark of Convex Computer Corporation. Alliant is a trademark of Alliant. Apollo, DN10000, and GMR3D are trademarks of Hewlett-Packard, Incorporated. System V is a trademark of Bell Labs, Incorporated. BSD4.3 is a trademark of the University of California at Berkeley. UNIX is a registered trademark of AT&T.

PLOT3D/AMES, UNIX SUPERCOMPUTER AND SGI IRIS VERSION (WITH TURB3D)

NASA Technical Reports Server (NTRS)

Buning, P.

1994-01-01

PLOT3D is an interactive graphics program designed to help scientists visualize computational fluid dynamics (CFD) grids and solutions. Today, supercomputers and CFD algorithms can provide scientists with simulations of such highly complex phenomena that obtaining an understanding of the simulations has become a major problem. Tools which help the scientist visualize the simulations can be of tremendous aid. PLOT3D/AMES offers more functions and features, and has been adapted for more types of computers than any other CFD graphics program. Version 3.6b+ is supported for five computers and graphic libraries. Using PLOT3D, CFD physicists can view their computational models from any angle, observing the physics of problems and the quality of solutions. As an aid in designing aircraft, for example, PLOT3D's interactive computer graphics can show vortices, temperature, reverse flow, pressure, and dozens of other characteristics of air flow during flight. As critical areas become obvious, they can easily be studied more closely using a finer grid. PLOT3D is part of a computational fluid dynamics software cycle. First, a program such as 3DGRAPE (ARC-12620) helps the scientist generate computational grids to model an object and its surrounding space. Once the grids have been designed and parameters such as the angle of attack, Mach number, and Reynolds number have been specified, a "flow-solver" program such as INS3D (ARC-11794 or COS-10019) solves the system of equations governing fluid flow, usually on a supercomputer. Grids sometimes have as many as two million points, and the "flow-solver" produces a solution file which contains density, x- y- and z-momentum, and stagnation energy for each grid point. With such a solution file and a grid file containing up to 50 grids as input, PLOT3D can calculate and graphically display any one of 74 functions, including shock waves, surface pressure, velocity vectors, and particle traces. PLOT3D's 74 functions are organized into five groups: 1) Grid Functions for grids, grid-checking, etc.; 2) Scalar Functions for contour or carpet plots of density, pressure, temperature, Mach number, vorticity magnitude, helicity, etc.; 3) Vector Functions for vector plots of velocity, vorticity, momentum, and density gradient, etc.; 4) Particle Trace Functions for rake-like plots of particle flow or vortex lines; and 5) Shock locations based on pressure gradient. TURB3D is a modification of PLOT3D which is used for viewing CFD simulations of incompressible turbulent flow. Input flow data consists of pressure, velocity and vorticity. Typical quantities to plot include local fluctuations in flow quantities and turbulent production terms, plotted in physical or wall units. PLOT3D/TURB3D includes both TURB3D and PLOT3D because the operation of TURB3D is identical to PLOT3D, and there is no additional sample data or printed documentation for TURB3D. Graphical capabilities of PLOT3D version 3.6b+ vary among the implementations available through COSMIC. Customers are encouraged to purchase and carefully review the PLOT3D manual before ordering the program for a specific computer and graphics library. There is only one manual for use with all implementations of PLOT3D, and although this manual generally assumes that the Silicon Graphics Iris implementation is being used, informative comments concerning other implementations appear throughout the text. With all implementations, the visual representation of the object and flow field created by PLOT3D consists of points, lines, and polygons. Points can be represented with dots or symbols, color can be used to denote data values, and perspective is used to show depth. Differences among implementations impact the program's ability to use graphical features that are based on 3D polygons, the user's ability to manipulate the graphical displays, and the user's ability to obtain alternate forms of output. In addition to providing the advantages of performing complex calculations on a supercomputer, the Supercomputer/IRIS implementation of PLOT3D offers advanced 3-D, view manipulation, and animation capabilities. Shading and hidden line/surface removal can be used to enhance depth perception and other aspects of the graphical displays. A mouse can be used to translate, rotate, or zoom in on views. Files for several types of output can be produced. Two animation options are available. Simple animation sequences can be created on the IRIS, or,if an appropriately modified version of ARCGRAPH (ARC-12350) is accesible on the supercomputer, files can be created for use in GAS (Graphics Animation System, ARC-12379), an IRIS program which offers more complex rendering and animation capabilities and options for recording images to digital disk, video tape, or 16-mm film. The version 3.6b+ Supercomputer/IRIS implementations of PLOT3D (ARC-12779) and PLOT3D/TURB3D (ARC-12784) are suitable for use on CRAY 2/UNICOS, CONVEX, and ALLIANT computers with a remote Silicon Graphics IRIS 2xxx/3xxx or IRIS 4D workstation. These programs are distributed on .25 inch magnetic tape cartridges in IRIS TAR format. Customers purchasing one implementation version of PLOT3D or PLOT3D/TURB3D will be given a $200 discount on each additional implementation version ordered at the same time. Version 3.6b+ of PLOT3D and PLOT3D/TURB3D are also supported for the following computers and graphics libraries: (1) Silicon Graphics IRIS 2xxx/3xxx or IRIS 4D workstations (ARC-12783, ARC-12782); (2) VAX computers running VMS Version 5.0 and DISSPLA Version 11.0 (ARC12777, ARC-12781); (3) generic UNIX and DISSPLA Version 11.0 (ARC-12788, ARC-12778); and (4) Apollo computers running UNIX and GMR3D Version 2.0 (ARC-12789, ARC-12785 - which have no capabilities to put text on plots). Silicon Graphics Iris, IRIS 4D, and IRIS 2xxx/3xxx are trademarks of Silicon Graphics Incorporated. VAX and VMS are trademarks of Digital Electronics Corporation. DISSPLA is a trademark of Computer Associates. CRAY 2 and UNICOS are trademarks of CRAY Research, Incorporated. CONVEX is a trademark of Convex Computer Corporation. Alliant is a trademark of Alliant. Apollo, DN10000, and GMR3D are trademarks of Hewlett-Packard, Incorporated. System V is a trademark of Bell Labs, Incorporated. BSD4.3 is a trademark of the University of California at Berkeley. UNIX is a registered trademark of AT&T.

Simulations of Bluff Body Flow Interaction for Noise Source Modeling

NASA Technical Reports Server (NTRS)

Khorrami, Medi R.; Lockard David P.; Choudhari, Meelan M.; Jenkins, Luther N.; Neuhart, Dan H.; McGinley, Catherine B.

2006-01-01

The current study is a continuation of our effort to characterize the details of flow interaction between two cylinders in a tandem configuration. This configuration is viewed to possess many of the pertinent flow features of the highly interactive unsteady flow field associated with the main landing gear of large civil transports. The present effort extends our previous two-dimensional, unsteady, Reynolds Averaged Navier-Stokes computations to three dimensions using a quasilaminar, zonal approach, in conjunction with a two-equation turbulence model. Two distinct separation length-to-diameter ratios of L/D = 3.7 and 1.435, representing intermediate and short separation distances between the two cylinders, are simulated. The Mach 0.166 simulations are performed at a Reynolds number of Re = 1.66 105 to match the companion experiments at NASA Langley Research Center. Extensive comparisons with the measured steady and unsteady surface pressure and off-surface particle image velocimetry data show encouraging agreement. Both prominent and some of the more subtle trends in the mean and fluctuating flow fields are correctly predicted. Both computations and the measured data reveal a more robust and energetic shedding process at L/D = 3.7 in comparison with the weaker shedding in the shorter separation case of L/D = 1.435. The vortex shedding frequency based on the computed surface pressure spectra is in reasonable agreement with the measured Strouhal frequency.

PLOT3D/AMES, DEC VAX VMS VERSION USING DISSPLA (WITHOUT TURB3D)

NASA Technical Reports Server (NTRS)

Buning, P. G.

1994-01-01

PLOT3D is an interactive graphics program designed to help scientists visualize computational fluid dynamics (CFD) grids and solutions. Today, supercomputers and CFD algorithms can provide scientists with simulations of such highly complex phenomena that obtaining an understanding of the simulations has become a major problem. Tools which help the scientist visualize the simulations can be of tremendous aid. PLOT3D/AMES offers more functions and features, and has been adapted for more types of computers than any other CFD graphics program. Version 3.6b+ is supported for five computers and graphic libraries. Using PLOT3D, CFD physicists can view their computational models from any angle, observing the physics of problems and the quality of solutions. As an aid in designing aircraft, for example, PLOT3D's interactive computer graphics can show vortices, temperature, reverse flow, pressure, and dozens of other characteristics of air flow during flight. As critical areas become obvious, they can easily be studied more closely using a finer grid. PLOT3D is part of a computational fluid dynamics software cycle. First, a program such as 3DGRAPE (ARC-12620) helps the scientist generate computational grids to model an object and its surrounding space. Once the grids have been designed and parameters such as the angle of attack, Mach number, and Reynolds number have been specified, a "flow-solver" program such as INS3D (ARC-11794 or COS-10019) solves the system of equations governing fluid flow, usually on a supercomputer. Grids sometimes have as many as two million points, and the "flow-solver" produces a solution file which contains density, x- y- and z-momentum, and stagnation energy for each grid point. With such a solution file and a grid file containing up to 50 grids as input, PLOT3D can calculate and graphically display any one of 74 functions, including shock waves, surface pressure, velocity vectors, and particle traces. PLOT3D's 74 functions are organized into five groups: 1) Grid Functions for grids, grid-checking, etc.; 2) Scalar Functions for contour or carpet plots of density, pressure, temperature, Mach number, vorticity magnitude, helicity, etc.; 3) Vector Functions for vector plots of velocity, vorticity, momentum, and density gradient, etc.; 4) Particle Trace Functions for rake-like plots of particle flow or vortex lines; and 5) Shock locations based on pressure gradient. TURB3D is a modification of PLOT3D which is used for viewing CFD simulations of incompressible turbulent flow. Input flow data consists of pressure, velocity and vorticity. Typical quantities to plot include local fluctuations in flow quantities and turbulent production terms, plotted in physical or wall units. PLOT3D/TURB3D includes both TURB3D and PLOT3D because the operation of TURB3D is identical to PLOT3D, and there is no additional sample data or printed documentation for TURB3D. Graphical capabilities of PLOT3D version 3.6b+ vary among the implementations available through COSMIC. Customers are encouraged to purchase and carefully review the PLOT3D manual before ordering the program for a specific computer and graphics library. There is only one manual for use with all implementations of PLOT3D, and although this manual generally assumes that the Silicon Graphics Iris implementation is being used, informative comments concerning other implementations appear throughout the text. With all implementations, the visual representation of the object and flow field created by PLOT3D consists of points, lines, and polygons. Points can be represented with dots or symbols, color can be used to denote data values, and perspective is used to show depth. Differences among implementations impact the program's ability to use graphical features that are based on 3D polygons, the user's ability to manipulate the graphical displays, and the user's ability to obtain alternate forms of output. The VAX/VMS/DISSPLA implementation of PLOT3D supports 2-D polygons as well as 2-D and 3-D lines, but does not support graphics features requiring 3-D polygons (shading and hidden line removal, for example). Views can be manipulated using keyboard commands. This version of PLOT3D is potentially able to produce files for a variety of output devices; however, site-specific capabilities will vary depending on the device drivers supplied with the user's DISSPLA library. If ARCGRAPH (ARC-12350) is installed on the user's VAX, the VMS/DISSPLA version of PLOT3D can also be used to create files for use in GAS (Graphics Animation System, ARC-12379), an IRIS program capable of animating and recording images on film. The version 3.6b+ VMS/DISSPLA implementations of PLOT3D (ARC-12777) and PLOT3D/TURB3D (ARC-12781) were developed for use on VAX computers running VMS Version 5.0 and DISSPLA Version 11.0. The standard distribution media for each of these programs is a 9-track, 6250 bpi magnetic tape in DEC VAX BACKUP format. Customers purchasing one implementation version of PLOT3D or PLOT3D/TURB3D will be given a $200 discount on each additional implementation version ordered at the same time. Version 3.6b+ of PLOT3D and PLOT3D/TURB3D are also supported for the following computers and graphics libraries: (1) generic UNIX Supercomputer and IRIS, suitable for CRAY 2/UNICOS, CONVEX, and Alliant with remote IRIS 2xxx/3xxx or IRIS 4D (ARC-12779, ARC-12784); (2) Silicon Graphics IRIS 2xxx/3xxx or IRIS 4D (ARC-12783, ARC12782); (3) generic UNIX and DISSPLA Version 11.0 (ARC-12788, ARC-12778); and (4) Apollo computers running UNIX and GMR3D Version 2.0 (ARC-12789, ARC-12785 which have no capabilities to put text on plots). Silicon Graphics Iris, IRIS 4D, and IRIS 2xxx/3xxx are trademarks of Silicon Graphics Incorporated. VAX and VMS are trademarks of Digital Electronics Corporation. DISSPLA is a trademark of Computer Associates. CRAY 2 and UNICOS are trademarks of CRAY Research, Incorporated. CONVEX is a trademark of Convex Computer Corporation. Alliant is a trademark of Alliant. Apollo and GMR3D are trademarks of Hewlett-Packard, Incorporated. UNIX is a registered trademark of AT&T.

PLOT3D/AMES, DEC VAX VMS VERSION USING DISSPLA (WITH TURB3D)

NASA Technical Reports Server (NTRS)

Buning, P.

1994-01-01

PLOT3D is an interactive graphics program designed to help scientists visualize computational fluid dynamics (CFD) grids and solutions. Today, supercomputers and CFD algorithms can provide scientists with simulations of such highly complex phenomena that obtaining an understanding of the simulations has become a major problem. Tools which help the scientist visualize the simulations can be of tremendous aid. PLOT3D/AMES offers more functions and features, and has been adapted for more types of computers than any other CFD graphics program. Version 3.6b+ is supported for five computers and graphic libraries. Using PLOT3D, CFD physicists can view their computational models from any angle, observing the physics of problems and the quality of solutions. As an aid in designing aircraft, for example, PLOT3D's interactive computer graphics can show vortices, temperature, reverse flow, pressure, and dozens of other characteristics of air flow during flight. As critical areas become obvious, they can easily be studied more closely using a finer grid. PLOT3D is part of a computational fluid dynamics software cycle. First, a program such as 3DGRAPE (ARC-12620) helps the scientist generate computational grids to model an object and its surrounding space. Once the grids have been designed and parameters such as the angle of attack, Mach number, and Reynolds number have been specified, a "flow-solver" program such as INS3D (ARC-11794 or COS-10019) solves the system of equations governing fluid flow, usually on a supercomputer. Grids sometimes have as many as two million points, and the "flow-solver" produces a solution file which contains density, x- y- and z-momentum, and stagnation energy for each grid point. With such a solution file and a grid file containing up to 50 grids as input, PLOT3D can calculate and graphically display any one of 74 functions, including shock waves, surface pressure, velocity vectors, and particle traces. PLOT3D's 74 functions are organized into five groups: 1) Grid Functions for grids, grid-checking, etc.; 2) Scalar Functions for contour or carpet plots of density, pressure, temperature, Mach number, vorticity magnitude, helicity, etc.; 3) Vector Functions for vector plots of velocity, vorticity, momentum, and density gradient, etc.; 4) Particle Trace Functions for rake-like plots of particle flow or vortex lines; and 5) Shock locations based on pressure gradient. TURB3D is a modification of PLOT3D which is used for viewing CFD simulations of incompressible turbulent flow. Input flow data consists of pressure, velocity and vorticity. Typical quantities to plot include local fluctuations in flow quantities and turbulent production terms, plotted in physical or wall units. PLOT3D/TURB3D includes both TURB3D and PLOT3D because the operation of TURB3D is identical to PLOT3D, and there is no additional sample data or printed documentation for TURB3D. Graphical capabilities of PLOT3D version 3.6b+ vary among the implementations available through COSMIC. Customers are encouraged to purchase and carefully review the PLOT3D manual before ordering the program for a specific computer and graphics library. There is only one manual for use with all implementations of PLOT3D, and although this manual generally assumes that the Silicon Graphics Iris implementation is being used, informative comments concerning other implementations appear throughout the text. With all implementations, the visual representation of the object and flow field created by PLOT3D consists of points, lines, and polygons. Points can be represented with dots or symbols, color can be used to denote data values, and perspective is used to show depth. Differences among implementations impact the program's ability to use graphical features that are based on 3D polygons, the user's ability to manipulate the graphical displays, and the user's ability to obtain alternate forms of output. The VAX/VMS/DISSPLA implementation of PLOT3D supports 2-D polygons as well as 2-D and 3-D lines, but does not support graphics features requiring 3-D polygons (shading and hidden line removal, for example). Views can be manipulated using keyboard commands. This version of PLOT3D is potentially able to produce files for a variety of output devices; however, site-specific capabilities will vary depending on the device drivers supplied with the user's DISSPLA library. If ARCGRAPH (ARC-12350) is installed on the user's VAX, the VMS/DISSPLA version of PLOT3D can also be used to create files for use in GAS (Graphics Animation System, ARC-12379), an IRIS program capable of animating and recording images on film. The version 3.6b+ VMS/DISSPLA implementations of PLOT3D (ARC-12777) and PLOT3D/TURB3D (ARC-12781) were developed for use on VAX computers running VMS Version 5.0 and DISSPLA Version 11.0. The standard distribution media for each of these programs is a 9-track, 6250 bpi magnetic tape in DEC VAX BACKUP format. Customers purchasing one implementation version of PLOT3D or PLOT3D/TURB3D will be given a $200 discount on each additional implementation version ordered at the same time. Version 3.6b+ of PLOT3D and PLOT3D/TURB3D are also supported for the following computers and graphics libraries: (1) generic UNIX Supercomputer and IRIS, suitable for CRAY 2/UNICOS, CONVEX, and Alliant with remote IRIS 2xxx/3xxx or IRIS 4D (ARC-12779, ARC-12784); (2) Silicon Graphics IRIS 2xxx/3xxx or IRIS 4D (ARC-12783, ARC12782); (3) generic UNIX and DISSPLA Version 11.0 (ARC-12788, ARC-12778); and (4) Apollo computers running UNIX and GMR3D Version 2.0 (ARC-12789, ARC-12785 which have no capabilities to put text on plots). Silicon Graphics Iris, IRIS 4D, and IRIS 2xxx/3xxx are trademarks of Silicon Graphics Incorporated. VAX and VMS are trademarks of Digital Electronics Corporation. DISSPLA is a trademark of Computer Associates. CRAY 2 and UNICOS are trademarks of CRAY Research, Incorporated. CONVEX is a trademark of Convex Computer Corporation. Alliant is a trademark of Alliant. Apollo and GMR3D are trademarks of Hewlett-Packard, Incorporated. UNIX is a registered trademark of AT&T.

Scalable, High-performance 3D Imaging Software Platform: System Architecture and Application to Virtual Colonoscopy

PubMed Central

Yoshida, Hiroyuki; Wu, Yin; Cai, Wenli; Brett, Bevin

2013-01-01

One of the key challenges in three-dimensional (3D) medical imaging is to enable the fast turn-around time, which is often required for interactive or real-time response. This inevitably requires not only high computational power but also high memory bandwidth due to the massive amount of data that need to be processed. In this work, we have developed a software platform that is designed to support high-performance 3D medical image processing for a wide range of applications using increasingly available and affordable commodity computing systems: multi-core, clusters, and cloud computing systems. To achieve scalable, high-performance computing, our platform (1) employs size-adaptive, distributable block volumes as a core data structure for efficient parallelization of a wide range of 3D image processing algorithms; (2) supports task scheduling for efficient load distribution and balancing; and (3) consists of a layered parallel software libraries that allow a wide range of medical applications to share the same functionalities. We evaluated the performance of our platform by applying it to an electronic cleansing system in virtual colonoscopy, with initial experimental results showing a 10 times performance improvement on an 8-core workstation over the original sequential implementation of the system. PMID:23366803

Physically-Based Modelling and Real-Time Simulation of Fluids.

NASA Astrophysics Data System (ADS)

Chen, Jim Xiong

1995-01-01

Simulating physically realistic complex fluid behaviors presents an extremely challenging problem for computer graphics researchers. Such behaviors include the effects of driving boats through water, blending differently colored fluids, rain falling and flowing on a terrain, fluids interacting in a Distributed Interactive Simulation (DIS), etc. Such capabilities are useful in computer art, advertising, education, entertainment, and training. We present a new method for physically-based modeling and real-time simulation of fluids in computer graphics and dynamic virtual environments. By solving the 2D Navier -Stokes equations using a CFD method, we map the surface into 3D using the corresponding pressures in the fluid flow field. This achieves realistic real-time fluid surface behaviors by employing the physical governing laws of fluids but avoiding extensive 3D fluid dynamics computations. To complement the surface behaviors, we calculate fluid volume and external boundary changes separately to achieve full 3D general fluid flow. To simulate physical activities in a DIS, we introduce a mechanism which uses a uniform time scale proportional to the clock-time and variable time-slicing to synchronize physical models such as fluids in the networked environment. Our approach can simulate many different fluid behaviors by changing the internal or external boundary conditions. It can model different kinds of fluids by varying the Reynolds number. It can simulate objects moving or floating in fluids. It can also produce synchronized general fluid flows in a DIS. Our model can serve as a testbed to simulate many other fluid phenomena which have never been successfully modeled previously.

Interactive visualization and analysis of multimodal datasets for surgical applications.

PubMed

Kirmizibayrak, Can; Yim, Yeny; Wakid, Mike; Hahn, James

2012-12-01

Surgeons use information from multiple sources when making surgical decisions. These include volumetric datasets (such as CT, PET, MRI, and their variants), 2D datasets (such as endoscopic videos), and vector-valued datasets (such as computer simulations). Presenting all the information to the user in an effective manner is a challenging problem. In this paper, we present a visualization approach that displays the information from various sources in a single coherent view. The system allows the user to explore and manipulate volumetric datasets, display analysis of dataset values in local regions, combine 2D and 3D imaging modalities and display results of vector-based computer simulations. Several interaction methods are discussed: in addition to traditional interfaces including mouse and trackers, gesture-based natural interaction methods are shown to control these visualizations with real-time performance. An example of a medical application (medialization laryngoplasty) is presented to demonstrate how the combination of different modalities can be used in a surgical setting with our approach.

Game Design & Development: Using Computer Games as Creative and Challenging Assignments

ERIC Educational Resources Information Center

Seals, Cheryl; Hundley, Jacqueline; Montgomery, Lacey Strange

2008-01-01

This paper describes a game design and development course. The rationale for forming this class was to use student excitement with video games as an intrinsic motivation over traditional courses. Today's students have grown up exposed to gaming, interactive environments, and vivid 3D. Computer gaming has the capacity to attract many new students…

3D multicellular model of shock wave-cell interaction.

PubMed

Li, Dongli; Hallack, Andre; Cleveland, Robin O; Jérusalem, Antoine

2018-05-01

Understanding the interaction between shock waves and tissue is critical for ad- vancing the use of shock waves for medical applications, such as cancer therapy. This work aims to study shock wave-cell interaction in a more realistic environment, relevant to in vitro and in vivo studies, by using 3D computational models of healthy and cancerous cells. The results indicate that for a single cell embedded in an extracellular environment, the cellular geometry does not influence significantly the membrane strain but does influence the von Mises stress. On the contrary, the presence of neighbouring cells has a strong effect on the cell response, by increasing fourfold both quantities. The membrane strain response of a cell converges with more than three neighbouring cell layers, indicating that a cluster of four layers of cells is sufficient to model the membrane strain in a large domain of tissue. However, a full 3D tissue model is needed if the stress evaluation is of main interest. A tumour mimicking multicellular spheroid model is also proposed to study mutual interaction between healthy and cancer cells and shows that cancer cells can be specifically targeted in an early stage tumour-mimicking environment. This work presents 3D computational models of shock-wave/cell interaction in a biophysically realistic environment using real cell morphology in tissue-mimicking phantom and multicellular spheroid. Results show that cell morphology does not strongly influence the membrane strain but influences the von Mises stress. While the presence of neighbouring cells significantly increases the cell response, four cell layers are enough to capture the membrane strain change in tissue. However, a full tissue model is necessary if accurate stress analysis is needed. The work also shows that cancer cells can be specifically targetted in early stage tumourmimicking environment. This work is a step towards realistic modelling of shock-wave/cell interactions in tissues and provides insight on the use of 3D models for different scenarios. Copyright © 2018 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Rydberg Excitation of a Single Trapped Ion.

PubMed

Feldker, T; Bachor, P; Stappel, M; Kolbe, D; Gerritsma, R; Walz, J; Schmidt-Kaler, F

2015-10-23

We demonstrate excitation of a single trapped cold (40)Ca(+) ion to Rydberg levels by laser radiation in the vacuum ultraviolet at a wavelength of 122 nm. Observed resonances are identified as 3d(2)D(3/2) to 51F, 52F and 3d(2)D(5/2) to 64F. We model the line shape and our results imply a large state-dependent coupling to the trapping potential. Rydberg ions are of great interest for future applications in quantum computing and simulation, in which large dipolar interactions are combined with the superb experimental control offered by Paul traps.

[Research on Three-dimensional Medical Image Reconstruction and Interaction Based on HTML5 and Visualization Toolkit].

PubMed

Gao, Peng; Liu, Peng; Su, Hongsen; Qiao, Liang

2015-04-01

Integrating visualization toolkit and the capability of interaction, bidirectional communication and graphics rendering which provided by HTML5, we explored and experimented on the feasibility of remote medical image reconstruction and interaction in pure Web. We prompted server-centric method which did not need to download the big medical data to local connections and avoided considering network transmission pressure and the three-dimensional (3D) rendering capability of client hardware. The method integrated remote medical image reconstruction and interaction into Web seamlessly, which was applicable to lower-end computers and mobile devices. Finally, we tested this method in the Internet and achieved real-time effects. This Web-based 3D reconstruction and interaction method, which crosses over internet terminals and performance limited devices, may be useful for remote medical assistant.

Tracking Image Correlation: Combining Single-Particle Tracking and Image Correlation

PubMed Central

Dupont, A.; Stirnnagel, K.; Lindemann, D.; Lamb, D.C.

2013-01-01

The interactions and coordination of biomolecules are crucial for most cellular functions. The observation of protein interactions in live cells may provide a better understanding of the underlying mechanisms. After fluorescent labeling of the interacting partners and live-cell microscopy, the colocalization is generally analyzed by quantitative global methods. Recent studies have addressed questions regarding the individual colocalization of moving biomolecules, usually by using single-particle tracking (SPT) and comparing the fluorescent intensities in both color channels. Here, we introduce a new method that combines SPT and correlation methods to obtain a dynamical 3D colocalization analysis along single trajectories of dual-colored particles. After 3D tracking, the colocalization is computed at each particle’s position via the local 3D image cross correlation of the two detection channels. For every particle analyzed, the output consists of the 3D trajectory, the time-resolved 3D colocalization information, and the fluorescence intensity in both channels. In addition, the cross-correlation analysis shows the 3D relative movement of the two fluorescent labels with an accuracy of 30 nm. We apply this method to the tracking of viral fusion events in live cells and demonstrate its capacity to obtain the time-resolved colocalization status of single particles in dense and noisy environments. PMID:23746509

Synthesis, characterization and computational study of the newly synthetized sulfonamide molecule

NASA Astrophysics Data System (ADS)

Murthy, P. Krishna; Suneetha, V.; Armaković, Stevan; Armaković, Sanja J.; Suchetan, P. A.; Giri, L.; Rao, R. Sreenivasa

2018-02-01

A new compound N-(2,5-dimethyl-4-nitrophenyl)-4-methylbenzenesulfonamide (NDMPMBS) has been derived from 2,5-dimethyl-4-nitroaniline and 4-methylbenzene-1-sulfonyl chloride. Structure was characterized by SCXRD studies and spectroscopic tools. Compound crystallized in the monoclinic crystal system with P21/c space group a = 10.0549, b = 18.967, c = 8.3087, β = 103.18 and Z = 4. Type and nature of intermolecular interaction in crystal state investigated by 3D-Hirshfeld surface and 2D-finger print plots revealed that title compound stabilized by several interactions. The structural and electronic properties of title compound have been calculated at DFT/B3LYP/6-311G++(d,p) level of theory. Computationally obtained spectral data was compared with experimental results, showing excellent mutual agreement. Assignment of each vibrational wave number was done on the basis of potential energy distribution (PED). Investigation of local reactivity descriptors encompassed visualization of molecular electrostatic potential (MEP) and average local ionization energy (ALIE) surfaces, visualization of Fukui functions, natural bond order (NBO) analysis, bond dissociation energies for hydrogen abstraction (H-BDE) and radial distribution functions (RDF) after molecular dynamics (MD) simulations. MD simulations were also used in order to investigate interaction of NDMPMBS molecule with 1WKR and 3ETT proteins protein.

Guided waves in anisotropic and quasi-isotropic aerospace composites: three-dimensional simulation and experiment.

PubMed

Leckey, Cara A C; Rogge, Matthew D; Raymond Parker, F

2014-01-01

Three-dimensional (3D) elastic wave simulations can be used to investigate and optimize nondestructive evaluation (NDE) and structural health monitoring (SHM) ultrasonic damage detection techniques for aerospace materials. 3D anisotropic elastodynamic finite integration technique (EFIT) has been implemented for ultrasonic waves in carbon fiber reinforced polymer (CFRP) composite laminates. This paper describes 3D EFIT simulations of guided wave propagation in undamaged and damaged anisotropic and quasi-isotropic composite plates. Comparisons are made between simulations of guided waves in undamaged anisotropic composite plates and both experimental laser Doppler vibrometer (LDV) wavefield data and dispersion curves. Time domain and wavenumber domain comparisons are described. Wave interaction with complex geometry delamination damage is then simulated to investigate how simulation tools incorporating realistic damage geometries can aid in the understanding of wave interaction with CFRP damage. In order to move beyond simplistic assumptions of damage geometry, volumetric delamination data acquired via X-ray microfocus computed tomography is directly incorporated into the simulation. Simulated guided wave interaction with the complex geometry delamination is compared to experimental LDV time domain data and 3D wave interaction with the volumetric damage is discussed. Published by Elsevier B.V.

Human-machine interface for a VR-based medical imaging environment

NASA Astrophysics Data System (ADS)

Krapichler, Christian; Haubner, Michael; Loesch, Andreas; Lang, Manfred K.; Englmeier, Karl-Hans

1997-05-01

Modern 3D scanning techniques like magnetic resonance imaging (MRI) or computed tomography (CT) produce high- quality images of the human anatomy. Virtual environments open new ways to display and to analyze those tomograms. Compared with today's inspection of 2D image sequences, physicians are empowered to recognize spatial coherencies and examine pathological regions more facile, diagnosis and therapy planning can be accelerated. For that purpose a powerful human-machine interface is required, which offers a variety of tools and features to enable both exploration and manipulation of the 3D data. Man-machine communication has to be intuitive and efficacious to avoid long accustoming times and to enhance familiarity with and acceptance of the interface. Hence, interaction capabilities in virtual worlds should be comparable to those in the real work to allow utilization of our natural experiences. In this paper the integration of hand gestures and visual focus, two important aspects in modern human-computer interaction, into a medical imaging environment is shown. With the presented human- machine interface, including virtual reality displaying and interaction techniques, radiologists can be supported in their work. Further, virtual environments can even alleviate communication between specialists from different fields or in educational and training applications.

A Web platform for the interactive visualization and analysis of the 3D fractal dimension of MRI data.

PubMed

Jiménez, J; López, A M; Cruz, J; Esteban, F J; Navas, J; Villoslada, P; Ruiz de Miras, J

2014-10-01

This study presents a Web platform (http://3dfd.ujaen.es) for computing and analyzing the 3D fractal dimension (3DFD) from volumetric data in an efficient, visual and interactive way. The Web platform is specially designed for working with magnetic resonance images (MRIs) of the brain. The program estimates the 3DFD by calculating the 3D box-counting of the entire volume of the brain, and also of its 3D skeleton. All of this is done in a graphical, fast and optimized way by using novel technologies like CUDA and WebGL. The usefulness of the Web platform presented is demonstrated by its application in a case study where an analysis and characterization of groups of 3D MR images is performed for three neurodegenerative diseases: Multiple Sclerosis, Intrauterine Growth Restriction and Alzheimer's disease. To the best of our knowledge, this is the first Web platform that allows the users to calculate, visualize, analyze and compare the 3DFD from MRI images in the cloud. Copyright © 2014 Elsevier Inc. All rights reserved.

GRID2D/3D: A computer program for generating grid systems in complex-shaped two- and three-dimensional spatial domains. Part 2: User's manual and program listing

NASA Technical Reports Server (NTRS)

Bailey, R. T.; Shih, T. I.-P.; Nguyen, H. L.; Roelke, R. J.

1990-01-01

An efficient computer program, called GRID2D/3D, was developed to generate single and composite grid systems within geometrically complex two- and three-dimensional (2- and 3-D) spatial domains that can deform with time. GRID2D/3D generates single grid systems by using algebraic grid generation methods based on transfinite interpolation in which the distribution of grid points within the spatial domain is controlled by stretching functions. All single grid systems generated by GRID2D/3D can have grid lines that are continuous and differentiable everywhere up to the second-order. Also, grid lines can intersect boundaries of the spatial domain orthogonally. GRID2D/3D generates composite grid systems by patching together two or more single grid systems. The patching can be discontinuous or continuous. For continuous composite grid systems, the grid lines are continuous and differentiable everywhere up to the second-order except at interfaces where different single grid systems meet. At interfaces where different single grid systems meet, the grid lines are only differentiable up to the first-order. For 2-D spatial domains, the boundary curves are described by using either cubic or tension spline interpolation. For 3-D spatial domains, the boundary surfaces are described by using either linear Coon's interpolation, bi-hyperbolic spline interpolation, or a new technique referred to as 3-D bi-directional Hermite interpolation. Since grid systems generated by algebraic methods can have grid lines that overlap one another, GRID2D/3D contains a graphics package for evaluating the grid systems generated. With the graphics package, the user can generate grid systems in an interactive manner with the grid generation part of GRID2D/3D. GRID2D/3D is written in FORTRAN 77 and can be run on any IBM PC, XT, or AT compatible computer. In order to use GRID2D/3D on workstations or mainframe computers, some minor modifications must be made in the graphics part of the program; no modifications are needed in the grid generation part of the program. The theory and method used in GRID2D/3D is described.

GRID2D/3D: A computer program for generating grid systems in complex-shaped two- and three-dimensional spatial domains. Part 1: Theory and method

NASA Technical Reports Server (NTRS)

Shih, T. I.-P.; Bailey, R. T.; Nguyen, H. L.; Roelke, R. J.

1990-01-01

An efficient computer program, called GRID2D/3D was developed to generate single and composite grid systems within geometrically complex two- and three-dimensional (2- and 3-D) spatial domains that can deform with time. GRID2D/3D generates single grid systems by using algebraic grid generation methods based on transfinite interpolation in which the distribution of grid points within the spatial domain is controlled by stretching functions. All single grid systems generated by GRID2D/3D can have grid lines that are continuous and differentiable everywhere up to the second-order. Also, grid lines can intersect boundaries of the spatial domain orthogonally. GRID2D/3D generates composite grid systems by patching together two or more single grid systems. The patching can be discontinuous or continuous. For continuous composite grid systems, the grid lines are continuous and differentiable everywhere up to the second-order except at interfaces where different single grid systems meet. At interfaces where different single grid systems meet, the grid lines are only differentiable up to the first-order. For 2-D spatial domains, the boundary curves are described by using either cubic or tension spline interpolation. For 3-D spatial domains, the boundary surfaces are described by using either linear Coon's interpolation, bi-hyperbolic spline interpolation, or a new technique referred to as 3-D bi-directional Hermite interpolation. Since grid systems generated by algebraic methods can have grid lines that overlap one another, GRID2D/3D contains a graphics package for evaluating the grid systems generated. With the graphics package, the user can generate grid systems in an interactive manner with the grid generation part of GRID2D/3D. GRID2D/3D is written in FORTRAN 77 and can be run on any IBM PC, XT, or AT compatible computer. In order to use GRID2D/3D on workstations or mainframe computers, some minor modifications must be made in the graphics part of the program; no modifications are needed in the grid generation part of the program. This technical memorandum describes the theory and method used in GRID2D/3D.

Computational Fluid Dynamics (CFD) Simulations of a Finned Projectile with Microflaps for Flow Control

DTIC Science & Technology

2016-04-01

fields associated with these control mechanisms for US Army weapons are complex, involving 3-dimensional (3-D) shock- boundary layer interactions...distribution over the rear finned section and thus produce control forces and moments. Dykes et al.6 used a flat - plate fin interaction design of...cells—tetrahedrals, triangular prisms, and pyramids—were used in the mesh. Grid points shown in Fig. 3a were clustered in the boundary layer region

Computational mechanics

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

Raboin, P J

1998-01-01

The Computational Mechanics thrust area is a vital and growing facet of the Mechanical Engineering Department at Lawrence Livermore National Laboratory (LLNL). This work supports the development of computational analysis tools in the areas of structural mechanics and heat transfer. Over 75 analysts depend on thrust area-supported software running on a variety of computing platforms to meet the demands of LLNL programs. Interactions with the Department of Defense (DOD) High Performance Computing and Modernization Program and the Defense Special Weapons Agency are of special importance as they support our ParaDyn project in its development of new parallel capabilities for DYNA3D.more » Working with DOD customers has been invaluable to driving this technology in directions mutually beneficial to the Department of Energy. Other projects associated with the Computational Mechanics thrust area include work with the Partnership for a New Generation Vehicle (PNGV) for ''Springback Predictability'' and with the Federal Aviation Administration (FAA) for the ''Development of Methodologies for Evaluating Containment and Mitigation of Uncontained Engine Debris.'' In this report for FY-97, there are five articles detailing three code development activities and two projects that synthesized new code capabilities with new analytic research in damage/failure and biomechanics. The article this year are: (1) Energy- and Momentum-Conserving Rigid-Body Contact for NIKE3D and DYNA3D; (2) Computational Modeling of Prosthetics: A New Approach to Implant Design; (3) Characterization of Laser-Induced Mechanical Failure Damage of Optical Components; (4) Parallel Algorithm Research for Solid Mechanics Applications Using Finite Element Analysis; and (5) An Accurate One-Step Elasto-Plasticity Algorithm for Shell Elements in DYNA3D.« less

Analysis of the Optimum Receiver Design Problem Using Interactive Computer Graphics.

DTIC Science & Technology

1981-12-01

7 _AD A115 498A l AR FORCE INST OF TECH WR16HT-PATTERSON AF8 OH SCHOO--ETC F/6 9/2 ANALYSIS OF THE OPTIMUM RECEIVER DESIGN PROBLEM USING INTERACTI...ANALYSIS OF THE OPTIMUM RECEIVER DESIGN PROBLEM USING INTERACTIVE COMPUTER GRAPHICS THESIS AFIT/GE/EE/81D-39 Michael R. Mazzuechi Cpt USA Approved for...public release; distribution unlimited AFIT/GE/EE/SlD-39 ANALYSIS OF THE OPTIMUM RECEIVER DESIGN PROBLEM USING INTERACTIVE COMPUTER GRAPHICS THESIS

Spectroscopic Studies of Molecular Systems relevant in Astrobiology

NASA Astrophysics Data System (ADS)

Fornaro, Teresa

2016-01-01

In the Astrobiology context, the study of the physico-chemical interactions involving "building blocks of life" in plausible prebiotic and space-like conditions is fundamental to shed light on the processes that led to emergence of life on Earth as well as to molecular chemical evolution in space. In this PhD Thesis, such issues have been addressed both experimentally and computationally by employing vibrational spectroscopy, which has shown to be an effective tool to investigate the variety of intermolecular interactions that play a key role in self-assembling mechanisms of nucleic acid components and their binding to mineral surfaces. In particular, in order to dissect the contributions of the different interactions to the overall spectroscopic signals and shed light on the intricate experimental data, feasible computational protocols have been developed for the characterization of the spectroscopic properties of such complex systems. This study has been carried out through a multi-step strategy, starting the investigation from the spectroscopic properties of the isolated nucleobases, then studying the perturbation induced by the interaction with another molecule (molecular dimers), towards condensed phases like the molecular solid, up to the case of nucleic acid components adsorbed on minerals. A proper modeling of these weakly bound molecular systems has required, firstly, a validation of dispersion-corrected Density Functional Theory methods for simulating anharmonic vibrational properties. The isolated nucleobases and some of their dimers have been used as benchmark set for identifying a general, reliable and effective computational procedure based on fully anharmonic quantum mechanical computations of the vibrational wavenumbers and infrared intensities within the generalized second order vibrational perturbation theory (GVPT2) approach, combined with the cost-effective dispersion-corrected density functional B3LYP-D3, in conjunction with basis sets of double-ζ quality such as N07D and SNSD. Such a protocol has been then applied to the dimers of nucleobases in order to study the perturbation on the vibrational frequencies and infrared intensities induced by the intermolecular hydrogen-bonding interactions. Efforts have been made to challenge the problems of simulating strongly anharmonic vibrations within hydrogen-bonded bridges, focusing on the requirement of a very accurate description of the underlying potential energy surface. Improvements for such vibrations have been achieved by means of hybrid models, where the harmonic part of the force-field is computed at a higher level of theory like B2PLYP, or by application of the less demanding ONIOM B2PLYP:B3LYP scheme, which is a focused model where only the part of the molecular system forming the hydrogen bonds is treated at B2PLYP level of theory. Moreover, for improving the vibrational frequencies of modes like the stretching of C=O and N-H functional groups, which are particularly sensitive to hydrogen-bonding, correction parameters for the B3LYP-D3/N07D frequencies have been determined. Afterwards, the treatment of the vibrational properties of nucleobases in condensed phases has been faced, focusing on uracil in the solid state. In particular, a heptamer cluster of uracil molecules has been considered as model to represent the properties in the solid state. The relative vibrational frequencies have been computed at anharmonic level within the VPT2 framework, combining two cost-effective approaches, namely the hybrid B3LYP-D3/N07D:DFTBA model, where the harmonic frequencies are computed with B3LYP-D3/N07D method and the anharmonic corrections are evaluated with the less expensive DFTBA method, and the reduced dimensionality VPT2 (RD-VPT2) approach, in which only selected vibrational modes are calculated anharmonically (including the couplings with the other modes) while the remaining modes are treated at the harmonic level, using the B3LYP-D3/N07D method only. The reliability of such theoretical results has been validated with respect to experiments, by performing infrared measurements of uracil in the solid state through the Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS) technique. The good performance in predicting the experimental shifts of the vibrational frequencies of uracil due to the intermolecular hydrogen bonds in the solid state with respect to uracil isolated in Argon matrix, has allowed also to provide some new assignments of the experimental spectrum of uracil in the solid state. Finally, the study of molecule-mineral interactions has been addressed, investigating experimentally the thermodynamics of the adsorption process of nucleic acid components on brucite, a serpentinite-hosted hydrothermal mineral, through determination of the equilibrium adsorption isotherms. Additionally, surface complexation studies have been carried out to get the stoichiometry of surface reactions and the associated electrical work. Such surface complexation modeling has provided reasonable inferences for the possible surface complexes, determining the number of inner/outer-sphere linkages for the adsorbates and the number of surface sites involved in the reaction stoichiometry. However, to distinguish the specific functional groups which constitute the points of attachment to the surface, further quantum mechanical simulations on the energetics of these complexes and spectroscopic characterizations are in progress.

The Effects of Instructor-Avatar Immediacy in Second Life, an Immersive and Interactive Three-Dimensional Virtual Environment

ERIC Educational Resources Information Center

Lawless-Reljic, Sabine Karine

2010-01-01

Growing interest of educational institutions in desktop 3D graphic virtual environments for hybrid and distance education prompts questions on the efficacy of such tools. Virtual worlds, such as Second Life[R], enable computer-mediated immersion and interactions encompassing multimodal communication channels including audio, video, and text-.…

3D Graphics Through the Internet: A "Shoot-Out"

NASA Technical Reports Server (NTRS)

Watson, Val; Lasinski, T. A. (Technical Monitor)

1995-01-01

3D graphics through the Internet needs to move beyond the current lowest common denominator of pre-computed movies, which consume bandwidth and are non-interactive. Panelists will demonstrate and compare 3D graphical tools for accessing, analyzing, and collaborating on information through the Internet and World-wide web. The "shoot-out" will illustrate which tools are likely to be the best for the various types of information, including dynamic scientific data, 3-D objects, and virtual environments. The goal of the panel is to encourage more effective use of the Internet by encouraging suppliers and users of information to adopt the next generation of graphical tools.

Building the Joint Battlespace Infosphere. Volume 2: Interactive Information Technologies

DTIC Science & Technology

1999-12-17

G. A . Vouros, “ A Knowledge- Based Methodology for Supporting Multilingual and User -Tailored Interfaces ,” Interacting With Computers, Vol. 9 (1998), p...project is to develop a two-handed user interface to the stereoscopic field analyzer, an interactive 3-D scientific visualization system. The...62 See http://www.hitl.washington.edu/research/vrd/. 63 R. Baumann and R. Clavel, “Haptic Interface for Virtual Reality Based

Generating Animated Displays of Spacecraft Orbits

NASA Technical Reports Server (NTRS)

Candey, Robert M.; Chimiak, Reine A.; Harris, Bernard T.

2005-01-01

Tool for Interactive Plotting, Sonification, and 3D Orbit Display (TIPSOD) is a computer program for generating interactive, animated, four-dimensional (space and time) displays of spacecraft orbits. TIPSOD utilizes the programming interface of the Satellite Situation Center Web (SSCWeb) services to communicate with the SSC logic and database by use of the open protocols of the Internet. TIPSOD is implemented in Java 3D and effects an extension of the preexisting SSCWeb two-dimensional static graphical displays of orbits. Orbits can be displayed in any or all of the following seven reference systems: true-of-date (an inertial system), J2000 (another inertial system), geographic, geomagnetic, geocentric solar ecliptic, geocentric solar magnetospheric, and solar magnetic. In addition to orbits, TIPSOD computes and displays Sibeck's magnetopause and Fairfield's bow-shock surfaces. TIPSOD can be used by the scientific community as a means of projection or interpretation. It also has potential as an educational tool.

Robotic gaming prototype for upper limb exercise: Effects of age and embodiment on user preferences and movement.

PubMed

Eizicovits, Danny; Edan, Yael; Tabak, Iris; Levy-Tzedek, Shelly

2018-01-01

Effective human-robot interactions in rehabilitation necessitates an understanding of how these should be tailored to the needs of the human. We report on a robotic system developed as a partner on a 3-D everyday task, using a gamified approach. To: (1) design and test a prototype system, to be ultimately used for upper-limb rehabilitation; (2) evaluate how age affects the response to such a robotic system; and (3) identify whether the robot's physical embodiment is an important aspect in motivating users to complete a set of repetitive tasks. 62 healthy participants, young (<30 yo) and old (>60 yo), played a 3D tic-tac-toe game against an embodied (a robotic arm) and a non-embodied (a computer-controlled lighting system) partner. To win, participants had to place three cups in sequence on a physical 3D grid. Cup picking-and-placing was chosen as a functional task that is often practiced in post-stroke rehabilitation. Movement of the participants was recorded using a Kinect camera. The timing of the participants' movement was primed by the response time of the system: participants moved slower when playing with the slower embodied system (p = 0.006). The majority of participants preferred the robot over the computer-controlled system. Slower response time of the robot compared to the computer-controlled one only affected the young group's motivation to continue playing. We demonstrated the feasibility of the system to encourage the performance of repetitive 3D functional movements, and track these movements. Young and old participants preferred to interact with the robot, compared with the non-embodied system. We contribute to the growing knowledge concerning personalized human-robot interactions by (1) demonstrating the priming of the human movement by the robotic movement - an important design feature, and (2) identifying response-speed as a design variable, the importance of which depends on the age of the user.

(DCT-FY08) Target Detection Using Multiple Modality Airborne and Ground Based Sensors

DTIC Science & Technology

2013-03-01

Plenoptic modeling: an image-based rendering system,” in SIGGRAPH ’95: Proceedings of the 22nd annual conference on Computer graphics and interactive...techniques. New York, NY, USA: ACM, 1995, pp. 39–46. [21] D. G. Aliaga and I. Carlbom, “ Plenoptic stitching: a scalable method for reconstructing 3D

The 'partial resonance' of the ring in the NLO crystal melaminium formate: study using vibrational spectra, DFT, HOMO-LUMO and MESP mapping.

PubMed

Binoy, J; Marchewka, M K; Jayakumar, V S

2013-03-01

The molecular geometry and vibrational spectral investigations of melaminium formate, a potential material known for toxicity and NLO activity, has been performed. The FT IR and FT Raman spectral investigations of melaminium formate is performed aided by the computed spectra of melaminium formate, triazine, melamine, melaminium and formate ion, along with bond orders and PED, computed using the density functional method (B3LYP) with 6-31G(d) basis set and XRD data, to reveal intermolecular interactions of amino groups with neighbor formula units in the crystal, intramolecular H⋯H repulsion of amino group hydrogen with protonating hydrogen, consequent loss of resonance in the melaminium ring, restriction of resonance to N(3)C(1)N(1) moiety leading to special type resonance of the ring and the resonance structure of CO(2) group of formate ion. The 3D matrix of hyperpolarizability tensor components has been computed to quantify NLO activity of melamine, melaminium and melaminium formate and the hyperpolarizability enhancement is analyzed using computed plots of HOMO and LUMO orbitals. A new mechanism of proton transfer responsible for NLO activity has been suggested, based on anomalous IR spectral bands in the high wavenumber region. The computed MEP contour maps have been used to analyze the interaction of melaminium and formate ions in the crystal. Copyright © 2012 Elsevier B.V. All rights reserved.

The `partial resonance' of the ring in the NLO crystal melaminium formate: Study using vibrational spectra, DFT, HOMO-LUMO and MESP mapping

NASA Astrophysics Data System (ADS)

Binoy, J.; Marchewka, M. K.; Jayakumar, V. S.

2013-03-01

The molecular geometry and vibrational spectral investigations of melaminium formate, a potential material known for toxicity and NLO activity, has been performed. The FT IR and FT Raman spectral investigations of melaminium formate is performed aided by the computed spectra of melaminium formate, triazine, melamine, melaminium and formate ion, along with bond orders and PED, computed using the density functional method (B3LYP) with 6-31G(d) basis set and XRD data, to reveal intermolecular interactions of amino groups with neighbor formula units in the crystal, intramolecular H⋯H repulsion of amino group hydrogen with protonating hydrogen, consequent loss of resonance in the melaminium ring, restriction of resonance to N3C1N1 moiety leading to special type resonance of the ring and the resonance structure of CO2 group of formate ion. The 3D matrix of hyperpolarizability tensor components has been computed to quantify NLO activity of melamine, melaminium and melaminium formate and the hyperpolarizability enhancement is analyzed using computed plots of HOMO and LUMO orbitals. A new mechanism of proton transfer responsible for NLO activity has been suggested, based on anomalous IR spectral bands in the high wavenumber region. The computed MEP contour maps have been used to analyze the interaction of melaminium and formate ions in the crystal.

What can we learn from in-soil imaging of a live plant: X-ray Computed Tomography and 3D numerical simulation of root-soil system

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

Yang, Xiaofan; Varga, Tamas; Liu, Chongxuan

Plant roots play a critical role in plant-soil-microbe interactions that occur in the rhizosphere. X-ray Computed Tomography (XCT) has been proven to be an effective tool for non-invasive root imaging and analysis. A combination of XCT, open-source software, and in-house developed code was used to non-invasively image a prairie dropseed (Sporobolus heterolepis) specimen, segment the root data to obtain a 3D image of the root structure, and extract quantitative information from the 3D data, respectively. Based on the explicitly-resolved root structure, pore-scale computational fluid dynamics (CFD) simulations were applied to numerically investigate the root-soil-groundwater system. The plant root conductivity, soilmore » hydraulic conductivity and transpiration rate were shown to control the groundwater distribution. Furthermore, the coupled imaging-modeling approach demonstrates a realistic platform to investigate rhizosphere flow processes and would be feasible to provide useful information linked to upscaled models.« less

What can we learn from in-soil imaging of a live plant: X-ray Computed Tomography and 3D numerical simulation of root-soil system

DOE PAGES

Yang, Xiaofan; Varga, Tamas; Liu, Chongxuan; ...

2017-05-04

Plant roots play a critical role in plant-soil-microbe interactions that occur in the rhizosphere. X-ray Computed Tomography (XCT) has been proven to be an effective tool for non-invasive root imaging and analysis. A combination of XCT, open-source software, and in-house developed code was used to non-invasively image a prairie dropseed (Sporobolus heterolepis) specimen, segment the root data to obtain a 3D image of the root structure, and extract quantitative information from the 3D data, respectively. Based on the explicitly-resolved root structure, pore-scale computational fluid dynamics (CFD) simulations were applied to numerically investigate the root-soil-groundwater system. The plant root conductivity, soilmore » hydraulic conductivity and transpiration rate were shown to control the groundwater distribution. Furthermore, the coupled imaging-modeling approach demonstrates a realistic platform to investigate rhizosphere flow processes and would be feasible to provide useful information linked to upscaled models.« less

Three-dimensional simulation and auto-stereoscopic 3D display of the battlefield environment based on the particle system algorithm

NASA Astrophysics Data System (ADS)

Ning, Jiwei; Sang, Xinzhu; Xing, Shujun; Cui, Huilong; Yan, Binbin; Yu, Chongxiu; Dou, Wenhua; Xiao, Liquan

2016-10-01

The army's combat training is very important now, and the simulation of the real battlefield environment is of great significance. Two-dimensional information has been unable to meet the demand at present. With the development of virtual reality technology, three-dimensional (3D) simulation of the battlefield environment is possible. In the simulation of 3D battlefield environment, in addition to the terrain, combat personnel and the combat tool ,the simulation of explosions, fire, smoke and other effects is also very important, since these effects can enhance senses of realism and immersion of the 3D scene. However, these special effects are irregular objects, which make it difficult to simulate with the general geometry. Therefore, the simulation of irregular objects is always a hot and difficult research topic in computer graphics. Here, the particle system algorithm is used for simulating irregular objects. We design the simulation of the explosion, fire, smoke based on the particle system and applied it to the battlefield 3D scene. Besides, the battlefield 3D scene simulation with the glasses-free 3D display is carried out with an algorithm based on GPU 4K super-multiview 3D video real-time transformation method. At the same time, with the human-computer interaction function, we ultimately realized glasses-free 3D display of the simulated more realistic and immersed 3D battlefield environment.

Multi-GPU Jacobian accelerated computing for soft-field tomography.

PubMed

Borsic, A; Attardo, E A; Halter, R J

2012-10-01

Image reconstruction in soft-field tomography is based on an inverse problem formulation, where a forward model is fitted to the data. In medical applications, where the anatomy presents complex shapes, it is common to use finite element models (FEMs) to represent the volume of interest and solve a partial differential equation that models the physics of the system. Over the last decade, there has been a shifting interest from 2D modeling to 3D modeling, as the underlying physics of most problems are 3D. Although the increased computational power of modern computers allows working with much larger FEM models, the computational time required to reconstruct 3D images on a fine 3D FEM model can be significant, on the order of hours. For example, in electrical impedance tomography (EIT) applications using a dense 3D FEM mesh with half a million elements, a single reconstruction iteration takes approximately 15-20 min with optimized routines running on a modern multi-core PC. It is desirable to accelerate image reconstruction to enable researchers to more easily and rapidly explore data and reconstruction parameters. Furthermore, providing high-speed reconstructions is essential for some promising clinical application of EIT. For 3D problems, 70% of the computing time is spent building the Jacobian matrix, and 25% of the time in forward solving. In this work, we focus on accelerating the Jacobian computation by using single and multiple GPUs. First, we discuss an optimized implementation on a modern multi-core PC architecture and show how computing time is bounded by the CPU-to-memory bandwidth; this factor limits the rate at which data can be fetched by the CPU. Gains associated with the use of multiple CPU cores are minimal, since data operands cannot be fetched fast enough to saturate the processing power of even a single CPU core. GPUs have much faster memory bandwidths compared to CPUs and better parallelism. We are able to obtain acceleration factors of 20 times on a single NVIDIA S1070 GPU, and of 50 times on four GPUs, bringing the Jacobian computing time for a fine 3D mesh from 12 min to 14 s. We regard this as an important step toward gaining interactive reconstruction times in 3D imaging, particularly when coupled in the future with acceleration of the forward problem. While we demonstrate results for EIT, these results apply to any soft-field imaging modality where the Jacobian matrix is computed with the adjoint method.

The 3-D CFD modeling of gas turbine combustor-integral bleed flow interaction

NASA Technical Reports Server (NTRS)

Chen, D. Y.; Reynolds, R. S.

1993-01-01

An advanced 3-D Computational Fluid Dynamics (CFD) model was developed to analyze the flow interaction between a gas turbine combustor and an integral bleed plenum. In this model, the elliptic governing equations of continuity, momentum and the k-e turbulence model were solved on a boundary-fitted, curvilinear, orthogonal grid system. The model was first validated against test data from public literature and then applied to a gas turbine combustor with integral bleed. The model predictions agreed well with data from combustor rig testing. The model predictions also indicated strong flow interaction between the combustor and the integral bleed. Integral bleed flow distribution was found to have a great effect on the pressure distribution around the gas turbine combustor.

Visualizer: 3D Gridded Data Visualization Software for Geoscience Education and Research

NASA Astrophysics Data System (ADS)

Harwood, C.; Billen, M. I.; Kreylos, O.; Jadamec, M.; Sumner, D. Y.; Kellogg, L. H.; Hamann, B.

2008-12-01

In both research and education learning is an interactive and iterative process of exploring and analyzing data or model results. However, visualization software often presents challenges on the path to learning because it assumes the user already knows the locations and types of features of interest, instead of enabling flexible and intuitive examination of results. We present examples of research and teaching using the software, Visualizer, specifically designed to create an effective and intuitive environment for interactive, scientific analysis of 3D gridded data. Visualizer runs in a range of 3D virtual reality environments (e.g., GeoWall, ImmersaDesk, or CAVE), but also provides a similar level of real-time interactivity on a desktop computer. When using Visualizer in a 3D-enabled environment, the software allows the user to interact with the data images as real objects, grabbing, rotating or walking around the data to gain insight and perspective. On the desktop, simple features, such as a set of cross-bars marking the plane of the screen, provide extra 3D spatial cues that allow the user to more quickly understand geometric relationships within the data. This platform portability allows the user to more easily integrate research results into classroom demonstrations and exercises, while the interactivity provides an engaging environment for self-directed and inquiry-based learning by students. Visualizer software is freely available for download (www.keckcaves.org) and runs on Mac OSX and Linux platforms.

Baryon interactions from lattice QCD with physical masses — strangeness S = -1 sector —

NASA Astrophysics Data System (ADS)

Nemura, Hidekatsu; Aoki, Sinya; Doi, Takumi; Gongyo, Shinya; Hatsuda, Tetsuo; Ikeda, Yoichi; Inoue, Takashi; Iritani, Takumi; Ishii, Noriyoshi; Miyamoto, Takaya; Sasaki, Kenji

2018-03-01

We present our recent results of baryon interactions with strangeness S = -1 based on Nambu-Bethe-Salpeter (NBS) correlation functions calculated fromlattice QCD with almost physical quark masses corresponding to (mk,mk) ≈ (146, 525) MeV and large volume (La)4 ≈ (96a)4 ≈ (8.1 fm)4. In order to perform a comprehensive study of baryon interactions, a large number of NBS correlation functions from NN to ΞΞ are calculated simultaneously by using large scale computer resources. In this contribution, we focus on the strangeness S = -1 channels of the hyperon interactions by means of HAL QCD method. Four sets of three potentials (the 3S1 - 3 D1 central, 3S1 - 3 D1 tensor, and the 1S0 central potentials) are presented for the ∑N - ∑N (the isospin I = 3/2) diagonal, the ∧N - ∧N diagonal, the ∧N → ∑N transition, and the ∑N - ∑N (I = 1/2) diagonal interactions. Scattering phase shifts for ∑N (I = 3/2) system are presented.

Application and Evaluation of Interactive 3D PDF for Presenting and Sharing Planning Results for Liver Surgery in Clinical Routine

PubMed Central

Newe, Axel; Becker, Linda; Schenk, Andrea

2014-01-01

Background & Objectives The Portable Document Format (PDF) is the de-facto standard for the exchange of electronic documents. It is platform-independent, suitable for the exchange of medical data, and allows for the embedding of three-dimensional (3D) surface mesh models. In this article, we present the first clinical routine application of interactive 3D surface mesh models which have been integrated into PDF files for the presentation and the exchange of Computer Assisted Surgery Planning (CASP) results in liver surgery. We aimed to prove the feasibility of applying 3D PDF in medical reporting and investigated the user experience with this new technology. Methods We developed an interactive 3D PDF report document format and implemented a software tool to create these reports automatically. After more than 1000 liver CASP cases that have been reported in clinical routine using our 3D PDF report, an international user survey was carried out online to evaluate the user experience. Results Our solution enables the user to interactively explore the anatomical configuration and to have different analyses and various resection proposals displayed within a 3D PDF document covering only a single page that acts more like a software application than like a typical PDF file (“PDF App”). The new 3D PDF report offers many advantages over the previous solutions. According to the results of the online survey, the users have assessed the pragmatic quality (functionality, usability, perspicuity, efficiency) as well as the hedonic quality (attractiveness, novelty) very positively. Conclusion The usage of 3D PDF for reporting and sharing CASP results is feasible and well accepted by the target audience. Using interactive PDF with embedded 3D models is an enabler for presenting and exchanging complex medical information in an easy and platform-independent way. Medical staff as well as patients can benefit from the possibilities provided by 3D PDF. Our results open the door for a wider use of this new technology, since the basic idea can and should be applied for many medical disciplines and use cases. PMID:25551375

Application and evaluation of interactive 3D PDF for presenting and sharing planning results for liver surgery in clinical routine.

PubMed

Newe, Axel; Becker, Linda; Schenk, Andrea

2014-01-01

The Portable Document Format (PDF) is the de-facto standard for the exchange of electronic documents. It is platform-independent, suitable for the exchange of medical data, and allows for the embedding of three-dimensional (3D) surface mesh models. In this article, we present the first clinical routine application of interactive 3D surface mesh models which have been integrated into PDF files for the presentation and the exchange of Computer Assisted Surgery Planning (CASP) results in liver surgery. We aimed to prove the feasibility of applying 3D PDF in medical reporting and investigated the user experience with this new technology. We developed an interactive 3D PDF report document format and implemented a software tool to create these reports automatically. After more than 1000 liver CASP cases that have been reported in clinical routine using our 3D PDF report, an international user survey was carried out online to evaluate the user experience. Our solution enables the user to interactively explore the anatomical configuration and to have different analyses and various resection proposals displayed within a 3D PDF document covering only a single page that acts more like a software application than like a typical PDF file ("PDF App"). The new 3D PDF report offers many advantages over the previous solutions. According to the results of the online survey, the users have assessed the pragmatic quality (functionality, usability, perspicuity, efficiency) as well as the hedonic quality (attractiveness, novelty) very positively. The usage of 3D PDF for reporting and sharing CASP results is feasible and well accepted by the target audience. Using interactive PDF with embedded 3D models is an enabler for presenting and exchanging complex medical information in an easy and platform-independent way. Medical staff as well as patients can benefit from the possibilities provided by 3D PDF. Our results open the door for a wider use of this new technology, since the basic idea can and should be applied for many medical disciplines and use cases.

Immersive Interaction, Manipulation and Analysis of Large 3D Datasets for Planetary and Earth Sciences

NASA Astrophysics Data System (ADS)

Pariser, O.; Calef, F.; Manning, E. M.; Ardulov, V.

2017-12-01

We will present implementation and study of several use-cases of utilizing Virtual Reality (VR) for immersive display, interaction and analysis of large and complex 3D datasets. These datasets have been acquired by the instruments across several Earth, Planetary and Solar Space Robotics Missions. First, we will describe the architecture of the common application framework that was developed to input data, interface with VR display devices and program input controllers in various computing environments. Tethered and portable VR technologies will be contrasted and advantages of each highlighted. We'll proceed to presenting experimental immersive analytics visual constructs that enable augmentation of 3D datasets with 2D ones such as images and statistical and abstract data. We will conclude by presenting comparative analysis with traditional visualization applications and share the feedback provided by our users: scientists and engineers.

Three-dimensional (3D) printing and its applications for aortic diseases.

PubMed

Hangge, Patrick; Pershad, Yash; Witting, Avery A; Albadawi, Hassan; Oklu, Rahmi

2018-04-01

Three-dimensional (3D) printing is a process which generates prototypes from virtual objects in computer-aided design (CAD) software. Since 3D printing enables the creation of customized objects, it is a rapidly expanding field in an age of personalized medicine. We discuss the use of 3D printing in surgical planning, training, and creation of devices for the treatment of aortic diseases. 3D printing can provide operators with a hands-on model to interact with complex anatomy, enable prototyping of devices for implantation based upon anatomy, or even provide pre-procedural simulation. Potential exists to expand upon current uses of 3D printing to create personalized implantable devices such as grafts. Future studies should aim to demonstrate the impact of 3D printing on outcomes to make this technology more accessible to patients with complex aortic diseases.

Performance evaluation of an automatic MGRF-based lung segmentation approach

NASA Astrophysics Data System (ADS)

Soliman, Ahmed; Khalifa, Fahmi; Alansary, Amir; Gimel'farb, Georgy; El-Baz, Ayman

2013-10-01

The segmentation of the lung tissues in chest Computed Tomography (CT) images is an important step for developing any Computer-Aided Diagnostic (CAD) system for lung cancer and other pulmonary diseases. In this paper, we introduce a new framework for validating the accuracy of our developed Joint Markov-Gibbs based lung segmentation approach using 3D realistic synthetic phantoms. These phantoms are created using a 3D Generalized Gauss-Markov Random Field (GGMRF) model of voxel intensities with pairwise interaction to model the 3D appearance of the lung tissues. Then, the appearance of the generated 3D phantoms is simulated based on iterative minimization of an energy function that is based on the learned 3D-GGMRF image model. These 3D realistic phantoms can be used to evaluate the performance of any lung segmentation approach. The performance of our segmentation approach is evaluated using three metrics, namely, the Dice Similarity Coefficient (DSC), the modified Hausdorff distance, and the Average Volume Difference (AVD) between our segmentation and the ground truth. Our approach achieves mean values of 0.994±0.003, 8.844±2.495 mm, and 0.784±0.912 mm3, for the DSC, Hausdorff distance, and the AVD, respectively.

Testing the Two-Layer Model for Correcting Near Cloud Reflectance Enhancement Using LES SHDOM Simulated Radiances

NASA Technical Reports Server (NTRS)

Wen, Guoyong; Marshak, Alexander; Varnai, Tamas; Levy, Robert

2016-01-01

A transition zone exists between cloudy skies and clear sky; such that, clouds scatter solar radiation into clear-sky regions. From a satellite perspective, it appears that clouds enhance the radiation nearby. We seek a simple method to estimate this enhancement, since it is so computationally expensive to account for all three-dimensional (3-D) scattering processes. In previous studies, we developed a simple two-layer model (2LM) that estimated the radiation scattered via cloud-molecular interactions. Here we have developed a new model to account for cloud-surface interaction (CSI). We test the models by comparing to calculations provided by full 3-D radiative transfer simulations of realistic cloud scenes. For these scenes, the Moderate Resolution Imaging Spectroradiometer (MODIS)-like radiance fields were computed from the Spherical Harmonic Discrete Ordinate Method (SHDOM), based on a large number of cumulus fields simulated by the University of California, Los Angeles (UCLA) large eddy simulation (LES) model. We find that the original 2LM model that estimates cloud-air molecule interactions accounts for 64 of the total reflectance enhancement and the new model (2LM+CSI) that also includes cloud-surface interactions accounts for nearly 80. We discuss the possibility of accounting for cloud-aerosol radiative interactions in 3-D cloud-induced reflectance enhancement, which may explain the remaining 20 of enhancements. Because these are simple models, these corrections can be applied to global satellite observations (e.g., MODIS) and help to reduce biases in aerosol and other clear-sky retrievals.

Comparing the Microsoft Kinect to a traditional mouse for adjusting the viewed tissue densities of three-dimensional anatomical structures

NASA Astrophysics Data System (ADS)

Juhnke, Bethany; Berron, Monica; Philip, Adriana; Williams, Jordan; Holub, Joseph; Winer, Eliot

2013-03-01

Advancements in medical image visualization in recent years have enabled three-dimensional (3D) medical images to be volume-rendered from magnetic resonance imaging (MRI) and computed tomography (CT) scans. Medical data is crucial for patient diagnosis and medical education, and analyzing these three-dimensional models rather than two-dimensional (2D) slices would enable more efficient analysis by surgeons and physicians, especially non-radiologists. An interaction device that is intuitive, robust, and easily learned is necessary to integrate 3D modeling software into the medical community. The keyboard and mouse configuration does not readily manipulate 3D models because these traditional interface devices function within two degrees of freedom, not the six degrees of freedom presented in three dimensions. Using a familiar, commercial-off-the-shelf (COTS) device for interaction would minimize training time and enable maximum usability with 3D medical images. Multiple techniques are available to manipulate 3D medical images and provide doctors more innovative ways of visualizing patient data. One such example is windowing. Windowing is used to adjust the viewed tissue density of digital medical data. A software platform available at the Virtual Reality Applications Center (VRAC), named Isis, was used to visualize and interact with the 3D representations of medical data. In this paper, we present the methodology and results of a user study that examined the usability of windowing 3D medical imaging using a Kinect™ device compared to a traditional mouse.

Computational Approaches to Nucleic Acid Origami.

PubMed

Jabbari, Hosna; Aminpour, Maral; Montemagno, Carlo

2015-10-12

Recent advances in experimental DNA origami have dramatically expanded the horizon of DNA nanotechnology. Complex 3D suprastructures have been designed and developed using DNA origami with applications in biomaterial science, nanomedicine, nanorobotics, and molecular computation. Ribonucleic acid (RNA) origami has recently been realized as a new approach. Similar to DNA, RNA molecules can be designed to form complex 3D structures through complementary base pairings. RNA origami structures are, however, more compact and more thermodynamically stable due to RNA's non-canonical base pairing and tertiary interactions. With all these advantages, the development of RNA origami lags behind DNA origami by a large gap. Furthermore, although computational methods have proven to be effective in designing DNA and RNA origami structures and in their evaluation, advances in computational nucleic acid origami is even more limited. In this paper, we review major milestones in experimental and computational DNA and RNA origami and present current challenges in these fields. We believe collaboration between experimental nanotechnologists and computer scientists are critical for advancing these new research paradigms.

Flexible Inhibitor Fluid-Structure Interaction Simulation in RSRM.

NASA Astrophysics Data System (ADS)

Wasistho, Bono

2005-11-01

We employ our tightly coupled fluid/structure/combustion simulation code 'Rocstar-3' for solid propellant rocket motors to study 3D flows past rigid and flexible inhibitors in the Reusable Solid Rocket Motor (RSRM). We perform high resolution simulations of a section of the rocket near the center joint slot at 100 seconds after ignition, using inflow conditions based on less detailed 3D simulations of the full RSRM. Our simulations include both inviscid and turbulent flows (using LES dynamic subgrid-scale model), and explore the interaction between the inhibitor and the resulting fluid flow. The response of the solid components is computed by an implicit finite element solver. The internal mesh motion scheme in our block-structured fluid solver enables our code to handle significant changes in geometry. We compute turbulent statistics and determine the compound instabilities originated from the natural hydrodynamic instabilities and the inhibitor motion. The ultimate goal is to studdy the effect of inhibitor flexing on the turbulent field.

Canine neuroanatomy: Development of a 3D reconstruction and interactive application for undergraduate veterinary education

PubMed Central

Raffan, Hazel; Guevar, Julien; Poyade, Matthieu; Rea, Paul M.

2017-01-01

Current methods used to communicate and present the complex arrangement of vasculature related to the brain and spinal cord is limited in undergraduate veterinary neuroanatomy training. Traditionally it is taught with 2-dimensional (2D) diagrams, photographs and medical imaging scans which show a fixed viewpoint. 2D representations of 3-dimensional (3D) objects however lead to loss of spatial information, which can present problems when translating this to the patient. Computer-assisted learning packages with interactive 3D anatomical models have become established in medical training, yet equivalent resources are scarce in veterinary education. For this reason, we set out to develop a workflow methodology creating an interactive model depicting the vasculature of the canine brain that could be used in undergraduate education. Using MR images of a dog and several commonly available software programs, we set out to show how combining image editing, segmentation and surface generation, 3D modeling and texturing can result in the creation of a fully interactive application for veterinary training. In addition to clearly identifying a workflow methodology for the creation of this dataset, we have also demonstrated how an interactive tutorial and self-assessment tool can be incorporated into this. In conclusion, we present a workflow which has been successful in developing a 3D reconstruction of the canine brain and associated vasculature through segmentation, surface generation and post-processing of readily available medical imaging data. The reconstructed model was implemented into an interactive application for veterinary education that has been designed to target the problems associated with learning neuroanatomy, primarily the inability to visualise complex spatial arrangements from 2D resources. The lack of similar resources in this field suggests this workflow is original within a veterinary context. There is great potential to explore this method, and introduce a new dimension into veterinary education and training. PMID:28192461

Canine neuroanatomy: Development of a 3D reconstruction and interactive application for undergraduate veterinary education.

PubMed

Raffan, Hazel; Guevar, Julien; Poyade, Matthieu; Rea, Paul M

2017-01-01

Current methods used to communicate and present the complex arrangement of vasculature related to the brain and spinal cord is limited in undergraduate veterinary neuroanatomy training. Traditionally it is taught with 2-dimensional (2D) diagrams, photographs and medical imaging scans which show a fixed viewpoint. 2D representations of 3-dimensional (3D) objects however lead to loss of spatial information, which can present problems when translating this to the patient. Computer-assisted learning packages with interactive 3D anatomical models have become established in medical training, yet equivalent resources are scarce in veterinary education. For this reason, we set out to develop a workflow methodology creating an interactive model depicting the vasculature of the canine brain that could be used in undergraduate education. Using MR images of a dog and several commonly available software programs, we set out to show how combining image editing, segmentation and surface generation, 3D modeling and texturing can result in the creation of a fully interactive application for veterinary training. In addition to clearly identifying a workflow methodology for the creation of this dataset, we have also demonstrated how an interactive tutorial and self-assessment tool can be incorporated into this. In conclusion, we present a workflow which has been successful in developing a 3D reconstruction of the canine brain and associated vasculature through segmentation, surface generation and post-processing of readily available medical imaging data. The reconstructed model was implemented into an interactive application for veterinary education that has been designed to target the problems associated with learning neuroanatomy, primarily the inability to visualise complex spatial arrangements from 2D resources. The lack of similar resources in this field suggests this workflow is original within a veterinary context. There is great potential to explore this method, and introduce a new dimension into veterinary education and training.

Virtual probing system for medical volume data

NASA Astrophysics Data System (ADS)

Xiao, Yongfei; Fu, Yili; Wang, Shuguo

2007-12-01

Because of the huge computation in 3D medical data visualization, looking into its inner data interactively is always a problem to be resolved. In this paper, we present a novel approach to explore 3D medical dataset in real time by utilizing a 3D widget to manipulate the scanning plane. With the help of the 3D texture property in modern graphics card, a virtual scanning probe is used to explore oblique clipping plane of medical volume data in real time. A 3D model of the medical dataset is also rendered to illustrate the relationship between the scanning-plane image and the other tissues in medical data. It will be a valuable tool in anatomy education and understanding of medical images in the medical research.

A Combined Experimental and Computational Study of Vam3, a Derivative of Resveratrol, and Syk Interaction

PubMed Central

Jiang, Ming; Liu, Renping; Chen, Ying; Zheng, Qisheng; Fan, Saijun; Liu, Peixun

2014-01-01

Spleen tyrosine kinase (Syk) plays an indispensable role through preliminary extracellular antigen-induced crosslinking of Fc receptor (FcR) in the pathogenesis of autoimmune disorders, such as rheumatoid arthritis. In this study, we identify Vam3, a dimeric derivative of resveratrol isolated from grapes, as an ATP-competitive inhibitor of Syk with an IC50 of 62.95 nM in an in vitro kinase assay. Moreover, docking and molecular dynamics simulation approaches were performed to get more detailed information about the binding mode of Vam3 and Syk. The results show that 11b-OH on ring-C and 4b-OH on ring-D could form two hydrogen bonds with Glu449 and Phe382 of Syk, respectively. In addition, arene-cation interaction between ring-D of Vam3 and Lys402 of Syk was also observed. These results indicate that ring-C and D play an essential role in Vam3–Syk interaction. Our studies may be helpful in the structural optimization of Vam3, and also aid the design of novel Syk inhibitors in the future. PMID:25257535

A short recollection on the paper entitled "A common sense approach to peak picking in two-, three-, and four-dimensional spectra using automatic computer analysis of contour diagrams" by D.S. Garrett, R. Powers, A.M. Gronenborn, and G.M. Clore [J. Magn. Reson. 95 (1991) 214-220].

PubMed

Garrett, Daniel S; Gronenborn, Angela M; Clore, G Marius

2011-12-01

The Contour Approach to Peak Picking was developed to aid in the analysis and interpretation and of multidimensional NMR spectra of large biomolecules. In essence, it comprises an interactive graphics software tool to computationally select resonance positions in heteronuclear, 3- and 4D spectra. Copyright © 2011. Published by Elsevier Inc.

Transportation Infrastructure Design and Construction \\0x16 Virtual Training Tools

DOT National Transportation Integrated Search

2003-09-01

This project will develop 3D interactive computer-training environments for a major element of transportation infrastructure : hot mix asphalt paving. These tools will include elements of hot mix design (including laboratory equipment) and constructi...

Quantitative analysis of weak interactions by Lattice energy calculation, Hirshfeld surface and DFT studies of sulfamonomethoxine

NASA Astrophysics Data System (ADS)

Patel, Kinjal D.; Patel, Urmila H.

2017-01-01

Sulfamonomethoxine, 4-Amino-N-(6-methoxy-4-pyrimidinyl) benzenesulfonamide (C11H12N4O3S), is investigated by single crystal X-ray diffraction technique. Pair of N-H⋯N and C-H⋯O intermolecular interactions along with π···π interaction are responsible for the stability of the molecular packing of the structure. In order to understand the nature of the interactions and their quantitative contributions towards the crystal packing, the 3D Hirshfeld surface and 2D fingerprint plot analysis are carried out. PIXEL calculations are performed to determine the lattice energies correspond to intermolecular interactions in the crystal structure. Ab initio quantum chemical calculations of sulfamonomethoxine (SMM) have been performed by B3LYP method, using 6-31G** basis set with the help of Schrodinger software. The computed geometrical parameters are in good agreement with the experimental data. The Mulliken charge distribution, calculated using B3LYP method to confirm the presence of electron acceptor and electron donor atoms, responsible for intermolecular hydrogen bond interactions hence the molecular stability.

Efficient LBM visual simulation on face-centered cubic lattices.

PubMed

Petkov, Kaloian; Qiu, Feng; Fan, Zhe; Kaufman, Arie E; Mueller, Klaus

2009-01-01

The Lattice Boltzmann method (LBM) for visual simulation of fluid flow generally employs cubic Cartesian (CC) lattices such as the D3Q13 and D3Q19 lattices for the particle transport. However, the CC lattices lead to suboptimal representation of the simulation space. We introduce the face-centered cubic (FCC) lattice, fD3Q13, for LBM simulations. Compared to the CC lattices, the fD3Q13 lattice creates a more isotropic sampling of the simulation domain and its single lattice speed (i.e., link length) simplifies the computations and data storage. Furthermore, the fD3Q13 lattice can be decomposed into two independent interleaved lattices, one of which can be discarded, which doubles the simulation speed. The resulting LBM simulation can be efficiently mapped to the GPU, further increasing the computational performance. We show the numerical advantages of the FCC lattice on channeled flow in 2D and the flow-past-a-sphere benchmark in 3D. In both cases, the comparison is against the corresponding CC lattices using the analytical solutions for the systems as well as velocity field visualizations. We also demonstrate the performance advantages of the fD3Q13 lattice for interactive simulation and rendering of hot smoke in an urban environment using thermal LBM.

Computational identification of promising thermoelectric materials among known quasi-2D binary compounds

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

Gorai, Prashun; Toberer, Eric S.; Stevanović, Vladan

Quasi low-dimensional structures are abundant among known thermoelectric materials, primarily because of their low lattice thermal conductivities. In this work, we have computationally assessed the potential of 427 known binary quasi-2D structures in 272 different chemistries for thermoelectric performance. To assess the thermoelectric performance, we employ an improved version of our previously developed descriptor for thermoelectric performance [Yan et al., Energy Environ. Sci., 2015, 8, 983]. The improvement is in the explicit treatment of van der Waals interactions in quasi-2D materials, which leads to significantly better predictions of their crystal structures and lattice thermal conductivities. The improved methodology correctly identifiesmore » known binary quasi-2D thermoelectric materials such as Sb2Te3, Bi2Te3, SnSe, SnS, InSe, and In2Se3. As a result, we propose candidate quasi-2D binary materials, a number of which have not been previously considered for thermoelectric applications.« less

Chiral limit of N = 4 SYM and ABJM and integrable Feynman graphs

NASA Astrophysics Data System (ADS)

Caetano, João; Gürdoğan, Ömer; Kazakov, Vladimir

2018-03-01

We consider a special double scaling limit, recently introduced by two of the authors, combining weak coupling and large imaginary twist, for the γ-twisted N = 4 SYM theory. We also establish the analogous limit for ABJM theory. The resulting non-gauge chiral 4D and 3D theories of interacting scalars and fermions are integrable in the planar limit. In spite of the breakdown of conformality by double-trace interactions, most of the correlators for local operators of these theories are conformal, with non-trivial anomalous dimensions defined by specific, integrable Feynman diagrams. We discuss the details of this diagrammatics. We construct the doubly-scaled asymptotic Bethe ansatz (ABA) equations for multi-magnon states in these theories. Each entry of the mixing matrix of local conformal operators in the simplest of these theories — the bi-scalar model in 4D and tri-scalar model in 3D — is given by a single Feynman diagram at any given loop order. The related diagrams are in principle computable, up to a few scheme dependent constants, by integrability methods (quantum spectral curve or ABA). These constants should be fixed from direct computations of a few simplest graphs. This integrability-based method is advocated to be able to provide information about some high loop order graphs which are hardly computable by other known methods. We exemplify our approach with specific five-loop graphs.

The Vesalius Project: Interactive Computers in Anatomical Instruction.

ERIC Educational Resources Information Center

McCracken, Thomas O.; Spurgeon, Thomas L.

1991-01-01

Described is a high-resolution, interactive 3-D atlas of human/animal anatomy that students will use to learn the structure of the body and to understand their own bodies in health and disease. This system can be used to reinforce cadaver study or to serve as a substitute for institutions where it is not practical to use cadavers. (KR)

Calculation of 3D genome structures for comparison of chromosome conformation capture experiments with microscopy: An evaluation of single-cell Hi-C protocols.

PubMed

Lando, David; Stevens, Tim J; Basu, Srinjan; Laue, Ernest D

2018-01-01

Single-cell chromosome conformation capture approaches are revealing the extent of cell-to-cell variability in the organization and packaging of genomes. These single-cell methods, unlike their multi-cell counterparts, allow straightforward computation of realistic chromosome conformations that may be compared and combined with other, independent, techniques to study 3D structure. Here we discuss how single-cell Hi-C and subsequent 3D genome structure determination allows comparison with data from microscopy. We then carry out a systematic evaluation of recently published single-cell Hi-C datasets to establish a computational approach for the evaluation of single-cell Hi-C protocols. We show that the calculation of genome structures provides a useful tool for assessing the quality of single-cell Hi-C data because it requires a self-consistent network of interactions, relating to the underlying 3D conformation, with few errors, as well as sufficient longer-range cis- and trans-chromosomal contacts.

Characterization of the conformational probability of N-acetyl-phenylalanyl-NH2 by RHF, DFT, and MP2 computation and AIM analyses, confirmed by jet-cooled infrared data.

PubMed

Chass, Gregory A; Mirasol, Rei S; Setiadi, David H; Tang, Ting-Hua; Chin, Wutharath; Mons, Michel; Dimicoli, Iliana; Dognon, Jean-Pierre; Viskolcz, Bela; Lovas, Sandor; Penke, Botond; Csizmadia, Imre G

2005-06-23

Computational and experimental determinations were carried out in parallel on the conformational probability of N-Acetyl-Phenylalanine-NH2 (NAPA). Ab initio computations were completed at the BLYP/6-311G(df,p), B3LYP/6-31G(d), B3LYP/6-31G(d,p), and B3LYP/6-31+G(d) levels of theory, labeled L/61fp, B/6, B/6p, and B/6+, respectively. Three experimentally identified conformers were compared with theoretical data, confirming their identities as the betaLanti, gammaLgauche+, and gammaLgauche- (BACKBONESIDECHAIN) conformers. Evidence comes from matching experimental and theoretical data for all three constituent N-H stretches of NAPA, with a Delta(Experimental-Theoretical) = approximately 1-3 cm(-1), approximately 0-5 cm(-1), and approximately 1-6 cm(-1), at the L/61fp and B/6+ levels, respectively. Corrected-ZPE relative energies were computed to be 0.14, 0.00, 0.26 and 0.00, 0.67, 0.57 (kcal*mol(-1)) for the betaLanti, gammaLgauche+, and gamma(Lgauche- conformers, respectively, at the L/61fp and B/6+ levels, respectively. The MP2/6-31+G(d) level of theory was subsequently found to give similar relative energies. Characterization of the intramolecular interactions responsible for red and blue shifting of the N-H stretches showed the existence of the following intramolecular interactions: C=O[i]- - -HN[i], (Ar[i])-Cgamma- - -HN[i+1], (Ar[i])-Cdelta-H- - -O=C[i-1] for betaLanti; C=O[i-1]- - -HN[i+1], (Ar[i])-Cgamma- - -HN[i+1], (Ar[i])-C-H- - -O=C[i] for gammaLgauche+; and C=O[i-1]- - -HN[i+1] for gammaLgauche-. Each of these interactions were further investigated and subsequently characterized by orbital population and Atoms-In-Molecules (AIM) analyses, with the identity of overlap and bond critical points (BCP) serving as 'scoring criteria', respectively. Experimental and theoretical carbonyl stretches were also compared and showed good agreement, adding further strength to the synergy between experiment and theory.

Virtual viewpoint synthesis in multi-view video system

NASA Astrophysics Data System (ADS)

Li, Fang; Yang, Shiqiang

2005-07-01

In this paper, we present a virtual viewpoint video synthesis algorithm to satisfy the following three aims: low computing consuming; real time interpolation and acceptable video quality. In contrast with previous technologies, this method obtain incompletely 3D structure using neighbor video sources instead of getting total 3D information with all video sources, so that the computation is reduced greatly. So we demonstrate our interactive multi-view video synthesis algorithm in a personal computer. Furthermore, adopting the method of choosing feature points to build the correspondence between the frames captured by neighbor cameras, we need not require camera calibration. Finally, our method can be used when the angle between neighbor cameras is 25-30 degrees that it is much larger than common computer vision experiments. In this way, our method can be applied into many applications such as sports live, video conference, etc.

RenderMan design principles

NASA Technical Reports Server (NTRS)

Apodaca, Tony; Porter, Tom

1989-01-01

The two worlds of interactive graphics and realistic graphics have remained separate. Fast graphics hardware runs simple algorithms and generates simple looking images. Photorealistic image synthesis software runs slowly on large expensive computers. The time has come for these two branches of computer graphics to merge. The speed and expense of graphics hardware is no longer the barrier to the wide acceptance of photorealism. There is every reason to believe that high quality image synthesis will become a standard capability of every graphics machine, from superworkstation to personal computer. The significant barrier has been the lack of a common language, an agreed-upon set of terms and conditions, for 3-D modeling systems to talk to 3-D rendering systems for computing an accurate rendition of that scene. Pixar has introduced RenderMan to serve as that common language. RenderMan, specifically the extensibility it offers in shading calculations, is discussed.

DockTrina: docking triangular protein trimers.

PubMed

Popov, Petr; Ritchie, David W; Grudinin, Sergei

2014-01-01

In spite of the abundance of oligomeric proteins within a cell, the structural characterization of protein-protein interactions is still a challenging task. In particular, many of these interactions involve heteromeric complexes, which are relatively difficult to determine experimentally. Hence there is growing interest in using computational techniques to model such complexes. However, assembling large heteromeric complexes computationally is a highly combinatorial problem. Nonetheless the problem can be simplified greatly by considering interactions between protein trimers. After dimers and monomers, triangular trimers (i.e. trimers with pair-wise contacts between all three pairs of proteins) are the most frequently observed quaternary structural motifs according to the three-dimensional (3D) complex database. This article presents DockTrina, a novel protein docking method for modeling the 3D structures of nonsymmetrical triangular trimers. The method takes as input pair-wise contact predictions from a rigid body docking program. It then scans and scores all possible combinations of pairs of monomers using a very fast root mean square deviation test. Finally, it ranks the predictions using a scoring function which combines triples of pair-wise contact terms and a geometric clash penalty term. The overall approach takes less than 2 min per complex on a modern desktop computer. The method is tested and validated using a benchmark set of 220 bound and seven unbound protein trimer structures. DockTrina will be made available at http://nano-d.inrialpes.fr/software/docktrina. Copyright © 2013 Wiley Periodicals, Inc.

Parallel computation of fluid-structural interactions using high resolution upwind schemes

NASA Astrophysics Data System (ADS)

Hu, Zongjun

An efficient and accurate solver is developed to simulate the non-linear fluid-structural interactions in turbomachinery flutter flows. A new low diffusion E-CUSP scheme, Zha CUSP scheme, is developed to improve the efficiency and accuracy of the inviscid flux computation. The 3D unsteady Navier-Stokes equations with the Baldwin-Lomax turbulence model are solved using the finite volume method with the dual-time stepping scheme. The linearized equations are solved with Gauss-Seidel line iterations. The parallel computation is implemented using MPI protocol. The solver is validated with 2D cases for its turbulence modeling, parallel computation and unsteady calculation. The Zha CUSP scheme is validated with 2D cases, including a supersonic flat plate boundary layer, a transonic converging-diverging nozzle and a transonic inlet diffuser. The Zha CUSP2 scheme is tested with 3D cases, including a circular-to-rectangular nozzle, a subsonic compressor cascade and a transonic channel. The Zha CUSP schemes are proved to be accurate, robust and efficient in these tests. The steady and unsteady separation flows in a 3D stationary cascade under high incidence and three inlet Mach numbers are calculated to study the steady state separation flow patterns and their unsteady oscillation characteristics. The leading edge vortex shedding is the mechanism behind the unsteady characteristics of the high incidence separated flows. The separation flow characteristics is affected by the inlet Mach number. The blade aeroelasticity of a linear cascade with forced oscillating blades is studied using parallel computation. A simplified two-passage cascade with periodic boundary condition is first calculated under a medium frequency and a low incidence. The full scale cascade with 9 blades and two end walls is then studied more extensively under three oscillation frequencies and two incidence angles. The end wall influence and the blade stability are studied and compared under different frequencies and incidence angles. The Zha CUSP schemes are the first time to be applied in moving grid systems and 2D and 3D calculations. The implicit Gauss-Seidel iteration with dual time stepping is the first time to be used for moving grid systems. The NASA flutter cascade is the first time to be calculated in full scale.

Evaluation of an interactive science publishing tool: toward enabling three-dimensional analysis of medical images.

PubMed

Rinewalt, Daniel; Williams, Betsy W; Reeves, Anthony P; Shah, Palmi; Hong, Edward; Mulshine, James L

2015-03-01

Higher resolution medical imaging platforms are rapidly emerging, but there is a challenge in applying these tools in a clinically meaningful way. The purpose of the current study was to evaluate a novel three-dimensional (3D) software imaging environment, known as interactive science publishing (ISP), in appraising 3D computed tomography images and to compare this approach with traditional planar (2D) imaging in a series of lung cancer cases. Twenty-four physician volunteers at different levels of training across multiple specialties were recruited to evaluate eight lung cancer-related clinical vignettes. The volunteers were asked to compare the performance of traditional 2D versus the ISP 3D imaging in assessing different visualization environments for diagnostic and measurement processes and to further evaluate the ISP tool in terms of general satisfaction, usability, and probable applicability. Volunteers were satisfied with both imaging methods; however, the 3D environment had significantly higher ratings. Measurement performance was comparable using both traditional 2D and 3D image evaluation. Physicians not trained in 2D measurement approaches versus those with such training demonstrated better performance with ISP and preferred working in the ISP environment. Recent postgraduates with only modest self-administered training performed equally well on 3D and 2D cases. This suggests that the 3D environment has no reduction in accuracy over the conventional 2D approach, while providing the advantage of a digital environment for cross-disciplinary interaction for shared problem solving. Exploration of more effective, efficient, self-directed training could potentially result in further improvement in image evaluation proficiency and potentially decrease training costs. Copyright © 2015. Published by Elsevier Inc.

Effects of computer-based stress management training on psychological well-being and work performance in japanese employees: a cluster randomized controlled trial.

PubMed

Umanodan, Rino; Shimazu, Akihito; Minami, Masahide; Kawakami, Norito

2014-01-01

This study evaluated the effectiveness of a computer-based stress management training (SMT) program in improving employees' psychological well-being and work performance. A total of 12 work units (N=263) were randomly assigned to either an intervention group (8 work units, n=142) or to a wait-list control group (4 work units, n=121). All participants were requested to answer online questionnaires assessing psychological well-being as a primary outcome, and coping style, social support, and knowledge about stress management as secondary outcomes at baseline (T0), immediately after the intervention (T1), and 2 months after the intervention (T2). The group × time interaction was tested using a mixed-model repeated measures ANOVA. Results showed a group × time interaction for "knowledge about stress management" in the entire sample. Among participants who had more than 3 d of training, a significant group × time interaction was observed for "problem-solving" and "avoidance and suppression" as well as "knowledge about stress management." Our computer-based stress management program was effective for improving knowledge about stress management. It was also effective for improving coping skills in instances where participants had enough time (at least 3 d) to complete all sessions.

The Electric Propulsion Interactions Code (EPIC)

NASA Technical Reports Server (NTRS)

Mikellides, I. G.; Mandell, M. J.; Kuharski, R. A.; Davis, V. A.; Gardner, B. M.; Minor, J.

2004-01-01

Science Applications International Corporation is currently developing the Electric Propulsion Interactions Code, EPIC, as part of a project sponsored by the Space Environments and Effects Program at the NASA Marshall Space Flight Center. Now in its second year of development, EPIC is an interactive computer tool that allows the construction of a 3-D spacecraft model, and the assessment of a variety of interactions between its subsystems and the plume from an electric thruster. These interactions may include erosion of surfaces due to sputtering and re-deposition of sputtered materials, surface heating, torque on the spacecraft, and changes in surface properties due to erosion and deposition. This paper describes the overall capability of EPIC and provides an outline of the physics and algorithms that comprise many of its computational modules.

Performance of some DFT functionals with dispersion on modeling of the translational isomers of a solvent-switchable [2]rotaxane

NASA Astrophysics Data System (ADS)

Ivanov, Petko

2016-03-01

The balances of interactions were studied by computational methods in the translational isomers of a solvent switchable fullerene-stoppered [2]rotaxane (1) manifesting unexpected behavior, namely that due to favorable dispersion interactions the fullerene stopper becomes the second station upon change of the solvent. For comparison, another system, a pH switchable molecular shuttle (2), was also examined as an example of prevailing electrostatic interactions. Tested for 1 were five global hybrid Generalized Gradient Approximation functionals (B3LYP, B3LYP-D3, B3LYP-D3BJ, PBEh1PBE and APFD), one long-range corrected, range-separated functional with D2 empirical dispersion correction, ωB97XD, the Zhao-Truhlar's hybrid meta-GGA functional M06 with double the amount of nonlocal exchange (2X), and a pure functional, B97, with the Grimme's D3BJ dispersion (B97D3). The molecular mechanics method qualitatively correctly reproduced the behavior of the [2]rotaxanes, whereas the DFT models, except for M06-2X to some extent, failed in the case of significant dispersion interactions with participation of the fulleropyrrolidine stopper (rotaxane 1). Unexpectedly, the benzylic amide macrocycle tends to adopt preferentially 'boat'-like conformation in most of the cases. Four hydrogen bonds interconnect the axle with the wheel for the translational isomer with the macroring at the succinamide station (station II), whereas the number of hydrogen bonds vary for the isomer with the macroring at the fulleropyrrolidine stopper (station I) depending of the computational model used. The B3LYP and the PBEh1PBE results show strong preference of station II in the gas phase and in the model solvent DMSO. After including empirical dispersion correction, the translational isomer with the macroring at station I has the lower energy with B3LYP, both in the gas phase and in DMSO. The same result, but with higher preference of station I, was estimated with APFD, ωB97XD and B97D3. Only M06-2X presented qualitatively correct behavior for the relative stability of the two translational isomers, namely, slight preference of station II for the isolated molecule and higher relative energy of the same isomer with the model solvent DMSO. The electrostatic interactions in 2 have the decisive contribution both when the macroring is positioned at the dipeptide residue for the neutral form, and at the N-benzylalanine fragment after protonation, and the observed behavior of the [2]rotaxane is correctly reproduced by the methods used.

Affective three-dimensional brain-computer interface created using a prism array-based display

NASA Astrophysics Data System (ADS)

Mun, Sungchul; Park, Min-Chul

2014-12-01

To avoid the vergence-accommodation mismatch and provide a strong sense of presence to users, we applied a prism array-based display when presenting three-dimensional (3-D) objects. Emotional pictures were used as visual stimuli to increase the signal-to-noise ratios of steady-state visually evoked potentials (SSVEPs) because involuntarily motivated selective attention by affective mechanisms can enhance SSVEP amplitudes, thus producing increased interaction efficiency. Ten male and nine female participants voluntarily participated in our experiments. Participants were asked to control objects under three viewing conditions: two-dimension (2-D), stereoscopic 3-D, and prism. The participants performed each condition in a counter-balanced order. One-way repeated measures analysis of variance showed significant increases in the positive predictive values in the prism condition compared to the 2-D and 3-D conditions. Participants' subjective ratings of realness and engagement were also significantly greater in the prism condition than in the 2-D and 3-D conditions, while the ratings for visual fatigue were significantly reduced in the prism condition than in the 3-D condition. The proposed methods are expected to enhance the sense of reality in 3-D space without causing critical visual fatigue. In addition, people who are especially susceptible to stereoscopic 3-D may be able to use the affective brain-computer interface.

The influence of computational strategy on prediction of mechanical stress in carotid atherosclerotic plaques: comparison of 2D structure-only, 3D structure-only, one-way and fully coupled fluid-structure interaction analyses.

PubMed

Huang, Yuan; Teng, Zhongzhao; Sadat, Umar; Graves, Martin J; Bennett, Martin R; Gillard, Jonathan H

2014-04-11

Compositional and morphological features of carotid atherosclerotic plaques provide complementary information to luminal stenosis in predicting clinical presentations. However, they alone cannot predict cerebrovascular risk. Mechanical stress within the plaque induced by cyclical changes in blood pressure has potential to assess plaque vulnerability. Various modeling strategies have been employed to predict stress, including 2D and 3D structure-only, 3D one-way and fully coupled fluid-structure interaction (FSI) simulations. However, differences in stress predictions using different strategies have not been assessed. Maximum principal stress (Stress-P1) within 8 human carotid atherosclerotic plaques was calculated based on geometry reconstructed from in vivo computerized tomography and high resolution, multi-sequence magnetic resonance images. Stress-P1 within the diseased region predicted by 2D and 3D structure-only, and 3D one-way FSI simulations were compared to 3D fully coupled FSI analysis. Compared to 3D fully coupled FSI, 2D structure-only simulation significantly overestimated stress level (94.1 kPa [65.2, 117.3] vs. 85.5 kPa [64.4, 113.6]; median [inter-quartile range], p=0.0004). However, when slices around the bifurcation region were excluded, stresses predicted by 2D structure-only simulations showed a good correlation (R(2)=0.69) with values obtained from 3D fully coupled FSI analysis. 3D structure-only model produced a small yet statistically significant stress overestimation compared to 3D fully coupled FSI (86.8 kPa [66.3, 115.8] vs. 85.5 kPa [64.4, 113.6]; p<0.0001). In contrast, one-way FSI underestimated stress compared to 3D fully coupled FSI (78.8 kPa [61.1, 100.4] vs. 85.5 kPa [64.4, 113.7]; p<0.0001). A 3D structure-only model seems to be a computationally inexpensive yet reasonably accurate approximation for stress within carotid atherosclerotic plaques with mild to moderate luminal stenosis as compared to fully coupled FSI analysis. Copyright © 2014 The Authors. Published by Elsevier Ltd.. All rights reserved.

MorphoGraphX: A platform for quantifying morphogenesis in 4D.

PubMed

Barbier de Reuille, Pierre; Routier-Kierzkowska, Anne-Lise; Kierzkowski, Daniel; Bassel, George W; Schüpbach, Thierry; Tauriello, Gerardo; Bajpai, Namrata; Strauss, Sören; Weber, Alain; Kiss, Annamaria; Burian, Agata; Hofhuis, Hugo; Sapala, Aleksandra; Lipowczan, Marcin; Heimlicher, Maria B; Robinson, Sarah; Bayer, Emmanuelle M; Basler, Konrad; Koumoutsakos, Petros; Roeder, Adrienne H K; Aegerter-Wilmsen, Tinri; Nakayama, Naomi; Tsiantis, Miltos; Hay, Angela; Kwiatkowska, Dorota; Xenarios, Ioannis; Kuhlemeier, Cris; Smith, Richard S

2015-05-06

Morphogenesis emerges from complex multiscale interactions between genetic and mechanical processes. To understand these processes, the evolution of cell shape, proliferation and gene expression must be quantified. This quantification is usually performed either in full 3D, which is computationally expensive and technically challenging, or on 2D planar projections, which introduces geometrical artifacts on highly curved organs. Here we present MorphoGraphX ( www.MorphoGraphX.org), a software that bridges this gap by working directly with curved surface images extracted from 3D data. In addition to traditional 3D image analysis, we have developed algorithms to operate on curved surfaces, such as cell segmentation, lineage tracking and fluorescence signal quantification. The software's modular design makes it easy to include existing libraries, or to implement new algorithms. Cell geometries extracted with MorphoGraphX can be exported and used as templates for simulation models, providing a powerful platform to investigate the interactions between shape, genes and growth.

Acetonitrile-water hydrogen-bonded interaction: Matrix-isolation infrared and ab initio computation

NASA Astrophysics Data System (ADS)

Gopi, R.; Ramanathan, N.; Sundararajan, K.

2015-08-01

The 1:1 hydrogen-bonded complex of acetonitrile (CH3CN) and water (H2O) was trapped in Ar and N2 matrices and studied using infrared technique. Ab initio computations showed two types of complexes formed between CH3CN and H2O, a linear complex A with a Ctbnd N⋯H interaction between nitrogen of CH3CN and hydrogen of H2O and a cyclic complex B, in which the interactions are between the hydrogen of CH3CN with oxygen of H2O and hydrogen of H2O with π cloud of sbnd Ctbnd N of CH3CN. Vibrational wavenumber calculations revealed that both the complexes A and B were minima on the potential energy surface. Interaction energies computed at B3LYP/6-311++G(d,p) showed that linear complex A is more stable than cyclic complex B. Computations identified a blue shift of ∼11.5 cm-1 and a red shift of ∼6.5 cm-1 in the CN stretching mode for the complexes A and B, respectively. Experimentally, we observed a blue shift of ∼15.0 and ∼8.3 cm-1 in N2 and Ar matrices, respectively, in the CN stretching mode of CH3CN, which supports the formation of complex A. The Onsager Self Consistent Reaction Field (SCRF) model was used to explain the influence of matrices on the complexes A and B. To understand the nature of the interactions, Atoms in Molecules (AIM) and Natural Bond Orbital (NBO) analyses were carried out for the complexes A and B.

Three-dimensional visualisation improves understanding of surgical liver anatomy.

PubMed

Beermann, Judith; Tetzlaff, Ralf; Bruckner, Thomas; Schöebinger, Max; Müller-Stich, Beat P; Gutt, Carsten N; Meinzer, Hans-Peter; Kadmon, Martina; Fischer, Lars

2010-09-01

Three-dimensional (3-D) representation is thought to improve understanding of complex spatial interactions and is being used more frequently in diagnostic and therapeutic procedures. It has been suggested that males benefit more than females from 3-D presentations. There have been few randomised trials to confirm these issues. We carried out a randomised trial, based on the identification of complex surgical liver anatomy, to evaluate whether 3-D presentation has a beneficial impact and if gender differences were evident. A computer-based teaching module (TM) was developed to test whether two-dimensional (2-D) computed tomography (CT) images or 3-D presentations result in better understanding of liver anatomy. Following a PowerPoint lecture, students were randomly selected to participate in computer-based testing which used either 2-D images presented as consecutive transversal slices, or one of two 3-D variations. In one of these the vessel tree of portal and hepatic veins was shown in one colour (3-D) and in the other the two vessel systems were coloured differently (3-Dc). Participants were asked to answer 11 medical questions concerning surgical anatomy and four questions on their subjective assessment of the TM. Of the 160 Year 4 and 5 medical students (56.8% female) who participated in this prospective randomised trial, students exposed to 3-D presentation performed significantly better than those exposed to 2-D images (p < 0.001). Comparison of the number of correct answers revealed no significant differences between the 3-D and 3-Dc modalities p > 0.1). Male students gave significantly more correct answers in the 3-D and 3-Dc modalities than female students (p < 0.03). The gender difference observed in both 3-D modalities was not evident in the 2-D group (p = 0.21). This study showed that 3-D imaging significantly improved the identification of complex surgical liver anatomy. Male students benefited significantly more than female students from 3-D presentations. Use of colour in 3-D presentation did not improve student performance.

Interactions of atrazine with transition metal ions in aqueous media: experimental and computational approach.

PubMed

Kumar, Vijay; Kumar, Virender; Upadhyay, Niraj; Sharma, Sitansh

2015-10-01

Transition metal ions have their own significances and utility. Externally applied pesticides may alter the bioavailability of these metal ions to plants through the coordinating ability of these pesticides with metal ions. In current study a series of metal complexes containing atrazine (Atr) group(s) attached to metal(II) (M) frame, with the formula; [M(Atr) n .xH 2 O.yCl] (where M = Mn, Fe, Co, Ni, Cu or Zn; n = 1 or 2; x = 1-4; y = 1-2), have been synthesized for the first time to check the interactions of atrazine with transition metal ions. More importantly, all the complexes were synthesized at neutral pH in aqueous medium. The major differences among the FTIR spectra were observed between 3,700-2,800 and 1,800-1,350 cm -1 . On the basis of FTIR, CHN and computational study, it was observed that Mn, Ni and Cu formed complexes in 1:2 and Fe, Co and Zn in 1:1. The obtained results were supported by 3D molecular modeling using GAMESS computations as a package of ChemBio3D Ultra14 program. The FTIR spectral analysis and 3D molecular modeling suggests that the Atr can show coordination through the nitrogen (in between two side chains) of ring as well as nitrogen (non steric amine) of side chain with different metal ions.

Benchmark datasets for 3D MALDI- and DESI-imaging mass spectrometry.

PubMed

Oetjen, Janina; Veselkov, Kirill; Watrous, Jeramie; McKenzie, James S; Becker, Michael; Hauberg-Lotte, Lena; Kobarg, Jan Hendrik; Strittmatter, Nicole; Mróz, Anna K; Hoffmann, Franziska; Trede, Dennis; Palmer, Andrew; Schiffler, Stefan; Steinhorst, Klaus; Aichler, Michaela; Goldin, Robert; Guntinas-Lichius, Orlando; von Eggeling, Ferdinand; Thiele, Herbert; Maedler, Kathrin; Walch, Axel; Maass, Peter; Dorrestein, Pieter C; Takats, Zoltan; Alexandrov, Theodore

2015-01-01

Three-dimensional (3D) imaging mass spectrometry (MS) is an analytical chemistry technique for the 3D molecular analysis of a tissue specimen, entire organ, or microbial colonies on an agar plate. 3D-imaging MS has unique advantages over existing 3D imaging techniques, offers novel perspectives for understanding the spatial organization of biological processes, and has growing potential to be introduced into routine use in both biology and medicine. Owing to the sheer quantity of data generated, the visualization, analysis, and interpretation of 3D imaging MS data remain a significant challenge. Bioinformatics research in this field is hampered by the lack of publicly available benchmark datasets needed to evaluate and compare algorithms. High-quality 3D imaging MS datasets from different biological systems at several labs were acquired, supplied with overview images and scripts demonstrating how to read them, and deposited into MetaboLights, an open repository for metabolomics data. 3D imaging MS data were collected from five samples using two types of 3D imaging MS. 3D matrix-assisted laser desorption/ionization imaging (MALDI) MS data were collected from murine pancreas, murine kidney, human oral squamous cell carcinoma, and interacting microbial colonies cultured in Petri dishes. 3D desorption electrospray ionization (DESI) imaging MS data were collected from a human colorectal adenocarcinoma. With the aim to stimulate computational research in the field of computational 3D imaging MS, selected high-quality 3D imaging MS datasets are provided that could be used by algorithm developers as benchmark datasets.

Receptor-based 3D-QSAR in Drug Design: Methods and Applications in Kinase Studies.

PubMed

Fang, Cheng; Xiao, Zhiyan

2016-01-01

Receptor-based 3D-QSAR strategy represents a superior integration of structure-based drug design (SBDD) and three-dimensional quantitative structure-activity relationship (3D-QSAR) analysis. It combines the accurate prediction of ligand poses by the SBDD approach with the good predictability and interpretability of statistical models derived from the 3D-QSAR approach. Extensive efforts have been devoted to the development of receptor-based 3D-QSAR methods and two alternative approaches have been exploited. One associates with computing the binding interactions between a receptor and a ligand to generate structure-based descriptors for QSAR analyses. The other concerns the application of various docking protocols to generate optimal ligand poses so as to provide reliable molecular alignments for the conventional 3D-QSAR operations. This review highlights new concepts and methodologies recently developed in the field of receptorbased 3D-QSAR, and in particular, covers its application in kinase studies.

Three-dimensional (3D) printing and its applications for aortic diseases

PubMed Central

Hangge, Patrick; Pershad, Yash; Witting, Avery A.; Albadawi, Hassan

2018-01-01

Three-dimensional (3D) printing is a process which generates prototypes from virtual objects in computer-aided design (CAD) software. Since 3D printing enables the creation of customized objects, it is a rapidly expanding field in an age of personalized medicine. We discuss the use of 3D printing in surgical planning, training, and creation of devices for the treatment of aortic diseases. 3D printing can provide operators with a hands-on model to interact with complex anatomy, enable prototyping of devices for implantation based upon anatomy, or even provide pre-procedural simulation. Potential exists to expand upon current uses of 3D printing to create personalized implantable devices such as grafts. Future studies should aim to demonstrate the impact of 3D printing on outcomes to make this technology more accessible to patients with complex aortic diseases. PMID:29850416

Multi-GPU Jacobian Accelerated Computing for Soft Field Tomography

PubMed Central

Borsic, A.; Attardo, E. A.; Halter, R. J.

2012-01-01

Image reconstruction in soft-field tomography is based on an inverse problem formulation, where a forward model is fitted to the data. In medical applications, where the anatomy presents complex shapes, it is common to use Finite Element Models to represent the volume of interest and to solve a partial differential equation that models the physics of the system. Over the last decade, there has been a shifting interest from 2D modeling to 3D modeling, as the underlying physics of most problems are three-dimensional. Though the increased computational power of modern computers allows working with much larger FEM models, the computational time required to reconstruct 3D images on a fine 3D FEM model can be significant, on the order of hours. For example, in Electrical Impedance Tomography applications using a dense 3D FEM mesh with half a million elements, a single reconstruction iteration takes approximately 15 to 20 minutes with optimized routines running on a modern multi-core PC. It is desirable to accelerate image reconstruction to enable researchers to more easily and rapidly explore data and reconstruction parameters. Further, providing high-speed reconstructions are essential for some promising clinical application of EIT. For 3D problems 70% of the computing time is spent building the Jacobian matrix, and 25% of the time in forward solving. In the present work, we focus on accelerating the Jacobian computation by using single and multiple GPUs. First, we discuss an optimized implementation on a modern multi-core PC architecture and show how computing time is bounded by the CPU-to-memory bandwidth; this factor limits the rate at which data can be fetched by the CPU. Gains associated with use of multiple CPU cores are minimal, since data operands cannot be fetched fast enough to saturate the processing power of even a single CPU core. GPUs have a much faster memory bandwidths compared to CPUs and better parallelism. We are able to obtain acceleration factors of 20 times on a single NVIDIA S1070 GPU, and of 50 times on 4 GPUs, bringing the Jacobian computing time for a fine 3D mesh from 12 minutes to 14 seconds. We regard this as an important step towards gaining interactive reconstruction times in 3D imaging, particularly when coupled in the future with acceleration of the forward problem. While we demonstrate results for Electrical Impedance Tomography, these results apply to any soft-field imaging modality where the Jacobian matrix is computed with the Adjoint Method. PMID:23010857

Heat transfer, velocity-temperature correlation, and turbulent shear stress from Navier-Stokes computations of shock wave/turbulent boundary layer interaction flows

NASA Technical Reports Server (NTRS)

Wang, C. R.; Hingst, W. R.; Porro, A. R.

1991-01-01

The properties of 2-D shock wave/turbulent boundary layer interaction flows were calculated by using a compressible turbulent Navier-Stokes numerical computational code. Interaction flows caused by oblique shock wave impingement on the turbulent boundary layer flow were considered. The oblique shock waves were induced with shock generators at angles of attack less than 10 degs in supersonic flows. The surface temperatures were kept at near-adiabatic (ratio of wall static temperature to free stream total temperature) and cold wall (ratio of wall static temperature to free stream total temperature) conditions. The computational results were studied for the surface heat transfer, velocity temperature correlation, and turbulent shear stress in the interaction flow fields. Comparisons of the computational results with existing measurements indicated that (1) the surface heat transfer rates and surface pressures could be correlated with Holden's relationship, (2) the mean flow streamwise velocity components and static temperatures could be correlated with Crocco's relationship if flow separation did not occur, and (3) the Baldwin-Lomax turbulence model should be modified for turbulent shear stress computations in the interaction flows.

Integrating light-sheet imaging with virtual reality to recapitulate developmental cardiac mechanics.

PubMed

Ding, Yichen; Abiri, Arash; Abiri, Parinaz; Li, Shuoran; Chang, Chih-Chiang; Baek, Kyung In; Hsu, Jeffrey J; Sideris, Elias; Li, Yilei; Lee, Juhyun; Segura, Tatiana; Nguyen, Thao P; Bui, Alexander; Sevag Packard, René R; Fei, Peng; Hsiai, Tzung K

2017-11-16

Currently, there is a limited ability to interactively study developmental cardiac mechanics and physiology. We therefore combined light-sheet fluorescence microscopy (LSFM) with virtual reality (VR) to provide a hybrid platform for 3D architecture and time-dependent cardiac contractile function characterization. By taking advantage of the rapid acquisition, high axial resolution, low phototoxicity, and high fidelity in 3D and 4D (3D spatial + 1D time or spectra), this VR-LSFM hybrid methodology enables interactive visualization and quantification otherwise not available by conventional methods, such as routine optical microscopes. We hereby demonstrate multiscale applicability of VR-LSFM to (a) interrogate skin fibroblasts interacting with a hyaluronic acid-based hydrogel, (b) navigate through the endocardial trabecular network during zebrafish development, and (c) localize gene therapy-mediated potassium channel expression in adult murine hearts. We further combined our batch intensity normalized segmentation algorithm with deformable image registration to interface a VR environment with imaging computation for the analysis of cardiac contraction. Thus, the VR-LSFM hybrid platform demonstrates an efficient and robust framework for creating a user-directed microenvironment in which we uncovered developmental cardiac mechanics and physiology with high spatiotemporal resolution.

Integrating light-sheet imaging with virtual reality to recapitulate developmental cardiac mechanics

PubMed Central

Ding, Yichen; Abiri, Arash; Abiri, Parinaz; Li, Shuoran; Chang, Chih-Chiang; Hsu, Jeffrey J.; Sideris, Elias; Li, Yilei; Lee, Juhyun; Segura, Tatiana; Nguyen, Thao P.; Bui, Alexander; Sevag Packard, René R.; Hsiai, Tzung K.

2017-01-01

Currently, there is a limited ability to interactively study developmental cardiac mechanics and physiology. We therefore combined light-sheet fluorescence microscopy (LSFM) with virtual reality (VR) to provide a hybrid platform for 3D architecture and time-dependent cardiac contractile function characterization. By taking advantage of the rapid acquisition, high axial resolution, low phototoxicity, and high fidelity in 3D and 4D (3D spatial + 1D time or spectra), this VR-LSFM hybrid methodology enables interactive visualization and quantification otherwise not available by conventional methods, such as routine optical microscopes. We hereby demonstrate multiscale applicability of VR-LSFM to (a) interrogate skin fibroblasts interacting with a hyaluronic acid–based hydrogel, (b) navigate through the endocardial trabecular network during zebrafish development, and (c) localize gene therapy-mediated potassium channel expression in adult murine hearts. We further combined our batch intensity normalized segmentation algorithm with deformable image registration to interface a VR environment with imaging computation for the analysis of cardiac contraction. Thus, the VR-LSFM hybrid platform demonstrates an efficient and robust framework for creating a user-directed microenvironment in which we uncovered developmental cardiac mechanics and physiology with high spatiotemporal resolution. PMID:29202458

Software Aids In Graphical Depiction Of Flow Data

NASA Technical Reports Server (NTRS)

Stegeman, J. D.

1995-01-01

Interactive Data Display System (IDDS) computer program is graphical-display program designed to assist in visualization of three-dimensional flow in turbomachinery. Grid and simulation data files in PLOT3D format required for input. Able to unwrap volumetric data cone associated with centrifugal compressor and display results in easy-to-understand two- or three-dimensional plots. IDDS provides majority of visualization and analysis capability for Integrated Computational Fluid Dynamics and Experiment (ICE) system. IDDS invoked from any subsystem, or used as stand-alone package of display software. Generates contour, vector, shaded, x-y, and carpet plots. Written in C language. Input file format used by IDDS is that of PLOT3D (COSMIC item ARC-12782).

Ambient noise adjoint tomography for a linear array in North China

NASA Astrophysics Data System (ADS)

Zhang, C.; Yao, H.; Liu, Q.; Yuan, Y. O.; Zhang, P.; Feng, J.; Fang, L.

2017-12-01

Ambient noise tomography based on dispersion data and ray theory has been widely utilized for imaging crustal structures. In order to improve the inversion accuracy, ambient noise tomography based on the 3D adjoint approach or full waveform inversion has been developed recently, however, the computational cost is tremendous. In this study we present 2D ambient noise adjoint tomography for a linear array in north China with significant computational efficiency compared to 3D ambient noise adjoint tomography. During the preprocessing, we first convert the observed data in 3D media, i.e., surface-wave empirical Green's functions (EGFs) from ambient noise cross-correlation, to the reconstructed EGFs in 2D media using a 3D/2D transformation scheme. Different from the conventional steps of measuring phase dispersion, the 2D adjoint tomography refines 2D shear wave speeds along the profile directly from the reconstructed Rayleigh wave EGFs in the period band 6-35s. With the 2D initial model extracted from the 3D model from traditional ambient noise tomography, adjoint tomography updates the model by minimizing the frequency-dependent Rayleigh wave traveltime misfits between the reconstructed EGFs and synthetic Green function (SGFs) in 2D media generated by the spectral-element method (SEM), with a preconditioned conjugate gradient method. The multitaper traveltime difference measurement is applied in four period bands during the inversion: 20-35s, 15-30s, 10-20s and 6-15s. The recovered model shows more detailed crustal structures with pronounced low velocity anomaly in the mid-lower crust beneath the junction of Taihang Mountains and Yin-Yan Mountains compared with the initial model. This low velocity structure may imply the possible intense crust-mantle interactions, probably associated with the magmatic underplating during the Mesozoic to Cenozoic evolution of the region. To our knowledge, it's first time that ambient noise adjoint tomography is implemented in 2D media. Considering the intensive computational cost and storage of 3D adjoint tomography, this 2D ambient noise adjoint tomography has potential advantages to get high-resolution 2D crustal structures with limited computational resource.

Eye-gaze and intent: Application in 3D interface control

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

Schryver, J.C.; Goldberg, J.H.

1993-06-01

Computer interface control is typically accomplished with an input ``device`` such as keyboard, mouse, trackball, etc. An input device translates a users input actions, such as mouse clicks and key presses, into appropriate computer commands. To control the interface, the user must first convert intent into the syntax of the input device. A more natural means of computer control is possible when the computer can directly infer user intent, without need of intervening input devices. We describe an application of eye-gaze-contingent control of an interactive three-dimensional (3D) user interface. A salient feature of the user interface is natural input, withmore » a heightened impression of controlling the computer directly by the mind. With this interface, input of rotation and translation are intuitive, whereas other abstract features, such as zoom, are more problematic to match with user intent. This paper describes successes with implementation to date, and ongoing efforts to develop a more sophisticated intent inferencing methodology.« less

Eye-gaze and intent: Application in 3D interface control

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

Schryver, J.C.; Goldberg, J.H.

1993-01-01

Computer interface control is typically accomplished with an input device'' such as keyboard, mouse, trackball, etc. An input device translates a users input actions, such as mouse clicks and key presses, into appropriate computer commands. To control the interface, the user must first convert intent into the syntax of the input device. A more natural means of computer control is possible when the computer can directly infer user intent, without need of intervening input devices. We describe an application of eye-gaze-contingent control of an interactive three-dimensional (3D) user interface. A salient feature of the user interface is natural input, withmore » a heightened impression of controlling the computer directly by the mind. With this interface, input of rotation and translation are intuitive, whereas other abstract features, such as zoom, are more problematic to match with user intent. This paper describes successes with implementation to date, and ongoing efforts to develop a more sophisticated intent inferencing methodology.« less

DREAM3D simulations of inner-belt dynamics

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

Cunningham, Gregory Scott

2015-05-26

A 1973 paper by Lyons and Thorne explains the two-belt structure for electrons in the inner magnetosphere as a balance between inward radial diffusion and loss to the atmosphere, where the loss to the atmosphere is enabled by pitch-angle scattering from Coulomb and wave-particle interactions. In the 1973 paper, equilibrium solutions to a decoupled set of 1D radial diffusion equations, one for each value of the first invariant of motion, μ, were computed to produce the equilibrium two-belt structure. Each 1D radial diffusion equation incorporated an L-and μ-dependent `lifetime' due to the Coulomb and wave-particle interactions. This decoupling of themore » problem is appropriate under the assumption that radial diffusion is slow in comparison to pitch-angle scattering. However, for some values of μ and L the lifetime associated with pitch-angle scattering is comparable to the timescale associated with radial diffusion, suggesting that the true equilibrium solutions might reflect `coupled modes' involving pitch-angle scattering and radial diffusion and thus requiring a 3D diffusion model. In the work we show here, we have computed the equilibrium solutions using our 3D diffusion model, DREAM3D, that allows for such coupling. We find that the 3D equilibrium solutions are quite similar to the solutions shown in the 1973 paper when we use the same physical models for radial diffusion and pitch-angle scattering from hiss. However, we show that the equilibrium solutions are quite sensitive to various aspects of the physics model employed in the 1973 paper that can be improved, suggesting that additional work needs to be done to understand the two-belt structure.« less

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.

Advanced computational simulations of water waves interacting with wave energy converters

NASA Astrophysics Data System (ADS)

Pathak, Ashish; Freniere, Cole; Raessi, Mehdi

2017-03-01

Wave energy converter (WEC) devices harness the renewable ocean wave energy and convert it into useful forms of energy, e.g. mechanical or electrical. This paper presents an advanced 3D computational framework to study the interaction between water waves and WEC devices. The computational tool solves the full Navier-Stokes equations and considers all important effects impacting the device performance. To enable large-scale simulations in fast turnaround times, the computational solver was developed in an MPI parallel framework. A fast multigrid preconditioned solver is introduced to solve the computationally expensive pressure Poisson equation. The computational solver was applied to two surface-piercing WEC geometries: bottom-hinged cylinder and flap. Their numerically simulated response was validated against experimental data. Additional simulations were conducted to investigate the applicability of Froude scaling in predicting full-scale WEC response from the model experiments.

To select the best tool for generating 3D maintenance data and to set the detailed process for obtaining the 3D maintenance data

NASA Astrophysics Data System (ADS)

Prashanth, B. N.; Roy, Kingshuk

2017-07-01

Three Dimensional (3D) maintenance data provides a link between design and technical documentation creating interactive 3D graphical training and maintenance material. It becomes difficult for an operator to always go through huge paper manuals or come running to the computer for doing maintenance of a machine which makes the maintenance work fatigue. Above being the case, a 3D animation makes maintenance work very simple since, there is no language barrier. The research deals with the generation of 3D maintenance data of any given machine. The best tool for obtaining the 3D maintenance is selected and the tool is analyzed. Using the same tool, a detailed process for extracting the 3D maintenance data for any machine is set. This project aims at selecting the best tool for obtaining 3D maintenance data and to select the detailed process for obtaining 3D maintenance data. 3D maintenance reduces use of big volumes of manuals which creates human errors and makes the work of an operator fatiguing. Hence 3-D maintenance would help in training and maintenance and would increase productivity. 3Dvia when compared with Cortona 3D and Deep Exploration proves to be better than them. 3Dvia is good in data translation and it has the best renderings compared to the other two 3D maintenance software. 3Dvia is very user friendly and it has various options for creating 3D animations. Its Interactive Electronic Technical Publication (IETP) integration is also better than the other two software. Hence 3Dvia proves to be the best software for obtaining 3D maintenance data of any machine.

LB3D: A parallel implementation of the Lattice-Boltzmann method for simulation of interacting amphiphilic fluids

NASA Astrophysics Data System (ADS)

Schmieschek, S.; Shamardin, L.; Frijters, S.; Krüger, T.; Schiller, U. D.; Harting, J.; Coveney, P. V.

2017-08-01

We introduce the lattice-Boltzmann code LB3D, version 7.1. Building on a parallel program and supporting tools which have enabled research utilising high performance computing resources for nearly two decades, LB3D version 7 provides a subset of the research code functionality as an open source project. Here, we describe the theoretical basis of the algorithm as well as computational aspects of the implementation. The software package is validated against simulations of meso-phases resulting from self-assembly in ternary fluid mixtures comprising immiscible and amphiphilic components such as water-oil-surfactant systems. The impact of the surfactant species on the dynamics of spinodal decomposition are tested and quantitative measurement of the permeability of a body centred cubic (BCC) model porous medium for a simple binary mixture is described. Single-core performance and scaling behaviour of the code are reported for simulations on current supercomputer architectures.

Expanding the Interaction Lexicon for 3D Graphics

DTIC Science & Technology

2001-11-01

believe that extending it to work with image-based rendering engines is straightforward. I could modify plenoptic image editing [Seitz] to allow...M. Seitz and Kiriakos N. Kutulakos. Plenoptic Image Editing. International Conference on Computer Vision ‘98, pages 17-24. [ShapeCapture

Separate Perceptual and Neural Processing of Velocity- and Disparity-Based 3D Motion Signals

PubMed Central

Czuba, Thaddeus B.; Cormack, Lawrence K.; Huk, Alexander C.

2016-01-01

Although the visual system uses both velocity- and disparity-based binocular information for computing 3D motion, it is unknown whether (and how) these two signals interact. We found that these two binocular signals are processed distinctly at the levels of both cortical activity in human MT and perception. In human MT, adaptation to both velocity-based and disparity-based 3D motions demonstrated direction-selective neuroimaging responses. However, when adaptation to one cue was probed using the other cue, there was no evidence of interaction between them (i.e., there was no “cross-cue” adaptation). Analogous psychophysical measurements yielded correspondingly weak cross-cue motion aftereffects (MAEs) in the face of very strong within-cue adaptation. In a direct test of perceptual independence, adapting to opposite 3D directions generated by different binocular cues resulted in simultaneous, superimposed, opposite-direction MAEs. These findings suggest that velocity- and disparity-based 3D motion signals may both flow through area MT but constitute distinct signals and pathways. SIGNIFICANCE STATEMENT Recent human neuroimaging and monkey electrophysiology have revealed 3D motion selectivity in area MT, which is driven by both velocity-based and disparity-based 3D motion signals. However, to elucidate the neural mechanisms by which the brain extracts 3D motion given these binocular signals, it is essential to understand how—or indeed if—these two binocular cues interact. We show that velocity-based and disparity-based signals are mostly separate at the levels of both fMRI responses in area MT and perception. Our findings suggest that the two binocular cues for 3D motion might be processed by separate specialized mechanisms. PMID:27798134

Separate Perceptual and Neural Processing of Velocity- and Disparity-Based 3D Motion Signals.

PubMed

Joo, Sung Jun; Czuba, Thaddeus B; Cormack, Lawrence K; Huk, Alexander C

2016-10-19

Although the visual system uses both velocity- and disparity-based binocular information for computing 3D motion, it is unknown whether (and how) these two signals interact. We found that these two binocular signals are processed distinctly at the levels of both cortical activity in human MT and perception. In human MT, adaptation to both velocity-based and disparity-based 3D motions demonstrated direction-selective neuroimaging responses. However, when adaptation to one cue was probed using the other cue, there was no evidence of interaction between them (i.e., there was no "cross-cue" adaptation). Analogous psychophysical measurements yielded correspondingly weak cross-cue motion aftereffects (MAEs) in the face of very strong within-cue adaptation. In a direct test of perceptual independence, adapting to opposite 3D directions generated by different binocular cues resulted in simultaneous, superimposed, opposite-direction MAEs. These findings suggest that velocity- and disparity-based 3D motion signals may both flow through area MT but constitute distinct signals and pathways. Recent human neuroimaging and monkey electrophysiology have revealed 3D motion selectivity in area MT, which is driven by both velocity-based and disparity-based 3D motion signals. However, to elucidate the neural mechanisms by which the brain extracts 3D motion given these binocular signals, it is essential to understand how-or indeed if-these two binocular cues interact. We show that velocity-based and disparity-based signals are mostly separate at the levels of both fMRI responses in area MT and perception. Our findings suggest that the two binocular cues for 3D motion might be processed by separate specialized mechanisms. Copyright © 2016 the authors 0270-6474/16/3610791-12$15.00/0.

Real-time 3D image reconstruction guidance in liver resection surgery.

PubMed

Soler, Luc; Nicolau, Stephane; Pessaux, Patrick; Mutter, Didier; Marescaux, Jacques

2014-04-01

Minimally invasive surgery represents one of the main evolutions of surgical techniques. However, minimally invasive surgery adds difficulty that can be reduced through computer technology. From a patient's medical image [US, computed tomography (CT) or MRI], we have developed an Augmented Reality (AR) system that increases the surgeon's intraoperative vision by providing a virtual transparency of the patient. AR is based on two major processes: 3D modeling and visualization of anatomical or pathological structures appearing in the medical image, and the registration of this visualization onto the real patient. We have thus developed a new online service, named Visible Patient, providing efficient 3D modeling of patients. We have then developed several 3D visualization and surgical planning software tools to combine direct volume rendering and surface rendering. Finally, we have developed two registration techniques, one interactive and one automatic providing intraoperative augmented reality view. From January 2009 to June 2013, 769 clinical cases have been modeled by the Visible Patient service. Moreover, three clinical validations have been realized demonstrating the accuracy of 3D models and their great benefit, potentially increasing surgical eligibility in liver surgery (20% of cases). From these 3D models, more than 50 interactive AR-assisted surgical procedures have been realized illustrating the potential clinical benefit of such assistance to gain safety, but also current limits that automatic augmented reality will overcome. Virtual patient modeling should be mandatory for certain interventions that have now to be defined, such as liver surgery. Augmented reality is clearly the next step of the new surgical instrumentation but remains currently limited due to the complexity of organ deformations during surgery. Intraoperative medical imaging used in new generation of automated augmented reality should solve this issue thanks to the development of Hybrid OR.

Fast interactive real-time volume rendering of real-time three-dimensional echocardiography: an implementation for low-end computers

NASA Technical Reports Server (NTRS)

Saracino, G.; Greenberg, N. L.; Shiota, T.; Corsi, C.; Lamberti, C.; Thomas, J. D.

2002-01-01

Real-time three-dimensional echocardiography (RT3DE) is an innovative cardiac imaging modality. However, partly due to lack of user-friendly software, RT3DE has not been widely accepted as a clinical tool. The object of this study was to develop and implement a fast and interactive volume renderer of RT3DE datasets designed for a clinical environment where speed and simplicity are not secondary to accuracy. Thirty-six patients (20 regurgitation, 8 normal, 8 cardiomyopathy) were imaged using RT3DE. Using our newly developed software, all 3D data sets were rendered in real-time throughout the cardiac cycle and assessment of cardiac function and pathology was performed for each case. The real-time interactive volume visualization system is user friendly and instantly provides consistent and reliable 3D images without expensive workstations or dedicated hardware. We believe that this novel tool can be used clinically for dynamic visualization of cardiac anatomy.

Computer simulations of melts of randomly branching polymers

NASA Astrophysics Data System (ADS)

Rosa, Angelo; Everaers, Ralf

2016-10-01

Randomly branching polymers with annealed connectivity are model systems for ring polymers and chromosomes. In this context, the branched structure represents transient folding induced by topological constraints. Here we present computer simulations of melts of annealed randomly branching polymers of 3 ≤ N ≤ 1800 segments in d = 2 and d = 3 dimensions. In all cases, we perform a detailed analysis of the observed tree connectivities and spatial conformations. Our results are in excellent agreement with an asymptotic scaling of the average tree size of R ˜ N1/d, suggesting that the trees behave as compact, territorial fractals. The observed swelling relative to the size of ideal trees, R ˜ N1/4, demonstrates that excluded volume interactions are only partially screened in melts of annealed trees. Overall, our results are in good qualitative agreement with the predictions of Flory theory. In particular, we find that the trees swell by the combination of modified branching and path stretching. However, the former effect is subdominant and difficult to detect in d = 3 dimensions.

MC3, Version 1

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

Cawkwell, Marc Jon

2016-09-09

The MC3 code is used to perform Monte Carlo simulations in the isothermal-isobaric ensemble (constant number of particles, temperature, and pressure) on molecular crystals. The molecules within the periodic simulation cell are treated as rigid bodies, alleviating the requirement for a complex interatomic potential. Intermolecular interactions are described using generic, atom-centered pair potentials whose parameterization is taken from the literature [D. E. Williams, J. Comput. Chem., 22, 1154 (2001)] and electrostatic interactions arising from atom-centered, fixed, point partial charges. The primary uses of the MC3 code are the computation of i) the temperature and pressure dependence of lattice parameters andmore » thermal expansion coefficients, ii) tensors of elastic constants and compliances via the Parrinello and Rahman’s fluctuation formula [M. Parrinello and A. Rahman, J. Chem. Phys., 76, 2662 (1982)], and iii) the investigation of polymorphic phase transformations. The MC3 code is written in Fortran90 and requires LAPACK and BLAS linear algebra libraries to be linked during compilation. Computationally expensive loops are accelerated using OpenMP.« less

Modeling of Multiphase Flow through Thin Porous Layers: Application to a Polymer Electrolyte Fuel Cell (PEFC)

NASA Astrophysics Data System (ADS)

Qin, C.; Hassanizadeh, S.

2013-12-01

Multiphase flow and species transport though thin porous layers are encountered in a number of industrial applications, such as fuel cells, filters, and hygiene products. Based on some macroscale models like the Darcy's law, to date, the modeling of flow and transport through such thin layers has been mostly performed in 3D discretized domains with many computational cells. But, there are a number of problems with this approach. First, a proper representative elementary volume (REV) is not defined. Second, one needs to discretize a thin porous medium into computational cells whose size may be comparable to the pore sizes. This suggests that the traditional models are not applicable to such thin domains. Third, the interfacial conditions between neighboring layers are usually not well defined. Last, 3D modeling of a number of interacting thin porous layers often requires heavy computational efforts. So, to eliminate the drawbacks mentioned above, we propose a new approach to modeling multilayers of thin porous media as 2D interacting continua (see Fig. 1). Macroscale 2D governing equations are formulated in terms of thickness-averaged material properties. Also, the exchange of thermodynamic properties between neighboring layers is described by thickness-averaged quantities. In Comparison to previous macroscale models, our model has the distinctive advantages of: (1) it is rigorous thermodynamics-based model; (2) it is formulated in terms of thickness-averaged material properties which are easily measureable; and (3) it reduces 3D modeling to 2D leading to a very significant reduction of computation efforts. As an application, we employ the new approach in the study of liquid water flooding in the cathode of a polymer electrolyte fuel cell (PEFC). To highlight the advantages of the present model, we compare the results of water distribution with those obtained from the traditional 3D Darcy-based modeling. Finally, it is worth noting that, for specific case studies, a number of material properties in the model need to be determined experimentally, such as mass and heat exchange coefficients between neighboring layers. Fig. 1: Schematic representation of three thin porous layers, which may exchange mass, momentum, and energy. Also, a typical averaging domain (REV) is shown. Note that the layer thickness and thus the REV height can be spatially variable. Also, in reality, the layers are tightly stacked and there is no gap between them.

Procedural 3d Modelling for Traditional Settlements. The Case Study of Central Zagori

NASA Astrophysics Data System (ADS)

Kitsakis, D.; Tsiliakou, E.; Labropoulos, T.; Dimopoulou, E.

2017-02-01

Over the last decades 3D modelling has been a fast growing field in Geographic Information Science, extensively applied in various domains including reconstruction and visualization of cultural heritage, especially monuments and traditional settlements. Technological advances in computer graphics, allow for modelling of complex 3D objects achieving high precision and accuracy. Procedural modelling is an effective tool and a relatively novel method, based on algorithmic modelling concept. It is utilized for the generation of accurate 3D models and composite facade textures from sets of rules which are called Computer Generated Architecture grammars (CGA grammars), defining the objects' detailed geometry, rather than altering or editing the model manually. In this paper, procedural modelling tools have been exploited to generate the 3D model of a traditional settlement in the region of Central Zagori in Greece. The detailed geometries of 3D models derived from the application of shape grammars on selected footprints, and the process resulted in a final 3D model, optimally describing the built environment of Central Zagori, in three levels of Detail (LoD). The final 3D scene was exported and published as 3D web-scene which can be viewed with 3D CityEngine viewer, giving a walkthrough the whole model, same as in virtual reality or game environments. This research work addresses issues regarding textures' precision, LoD for 3D objects and interactive visualization within one 3D scene, as well as the effectiveness of large scale modelling, along with the benefits and drawbacks that derive from procedural modelling techniques in the field of cultural heritage and more specifically on 3D modelling of traditional settlements.

Computational Analysis of a Chevron Nozzle Uniquely Tailored for Propulsion Airframe Aeroacoustics

NASA Technical Reports Server (NTRS)

Massey, Steven J.; Elmiligui, Alaa A.; Hunter, Craig A.; Thomas, Russell H.; Pao, S. Paul; Mengle, Vinod G.

2006-01-01

A computational flow field and predicted jet noise source analysis is presented for asymmetrical fan chevrons on a modern separate flow nozzle at take off conditions. The propulsion airframe aeroacoustic asymmetric fan nozzle is designed with an azimuthally varying chevron pattern with longer chevrons close to the pylon. A baseline round nozzle without chevrons and a reference nozzle with azimuthally uniform chevrons are also studied. The intent of the asymmetric fan chevron nozzle was to improve the noise reduction potential by creating a favorable propulsion airframe aeroacoustic interaction effect between the pylon and chevron nozzle. This favorable interaction and improved noise reduction was observed in model scale tests and flight test data and has been reported in other studies. The goal of this study was to identify the fundamental flow and noise source mechanisms. The flow simulation uses the asymptotically steady, compressible Reynolds averaged Navier-Stokes equations on a structured grid. Flow computations are performed using the parallel, multi-block, structured grid code PAB3D. Local noise sources were mapped and integrated computationally using the Jet3D code based upon the Lighthill Acoustic Analogy with anisotropic Reynolds stress modeling. In this study, trends of noise reduction were correctly predicted. Jet3D was also utilized to produce noise source maps that were then correlated to local flow features. The flow studies show that asymmetry of the longer fan chevrons near the pylon work to reduce the strength of the secondary flow induced by the pylon itself, such that the asymmetric merging of the fan and core shear layers is significantly delayed. The effect is to reduce the peak turbulence kinetic energy and shift it downstream, reducing overall noise production. This combined flow and noise prediction approach has yielded considerable understanding of the physics of a fan chevron nozzle designed to include propulsion airframe aeroacoustic interaction effects.

Q3DG: A computer program for strain-energy-release rates for delamination growth in composite laminates

NASA Technical Reports Server (NTRS)

Raju, I. S.

1986-01-01

The Q3DG is a computer program developed to perform a quasi-three-dimensional stress analysis for composite laminates which may contain delaminations. The laminates may be subjected to mechanical, thermal, and hygroscopic loads. The program uses the finite element method and models the laminates with eight-noded parabolic isoparametric elements. The program computes the strain-energy-release components and the total strain-energy release in all three modes for delamination growth. A rectangular mesh and data file generator, DATGEN, is included. The DATGEN program can be executed interactively and is user friendly. The documentation includes sections dealing with the Q3D analysis theory, derivation of element stiffness matrices and consistent load vectors for the parabolic element. Several sample problems with the input for Q3DG and output from the program are included. The capabilities of the DATGEN program are illustrated with examples of interactive sessions. A microfiche of all the examples is included. The Q3DG and DATGEN programs have been implemented on CYBER 170 class computers. Q3DG and DATGEN were developed at the Langley Research Center during the early eighties and documented in 1984 to 1985.

Three-dimensional/two-dimensional multiplanar stereotactic planning system: hardware and software configuration

NASA Astrophysics Data System (ADS)

Zamorano, Lucia J.; Dujovny, Manuel; Ausman, James I.

1990-01-01

"Real time" surgical treatment planning utilizing multimodality imaging (CT, MRI, DA) has been developed to provide the neurosurgeon with 2D multiplanar and 3D views of a patient's lesion for stereotactic planning. Both diagnostic and therapeutic stereotactic procedures have been implemented utilizing workstation (SUN 1/10) and specially developed software and hardware (developed in collaboration with TOMO Medical Imaging Technology, Southfield, MI). This provides complete 3D and 2D free-tilt views as part of the system instrumentation. The 2D Multiplanar includes reformatted sagittal, coronal, paraaxial and free tilt oblique vectors at any arbitrary plane of the patient's lesion. The 3D includes features for extracting a view of the target volume localized by a process including steps of automatic segmentation, thresholding, and/or boundary detection with 3D display of the volumes of interest. The system also includes the capability of interactive playback of reconstructed 3D movies, which can be viewed at any hospital network having compatible software on strategical locations or at remote sites through data transmission and record documentation by image printers. Both 2D and 3D menus include real time stereotactic coordinate measurements and trajectory definition capabilities as well as statistical functions for computing distances, angles, areas, and volumes. A combined interactive 3D-2D multiplanar menu allows simultaneous display of selected trajectory, final optimization, and multiformat 2D display of free-tilt reformatted images perpendicular to selected trajectory of the entire target volume.

Membrane proteins structures: A review on computational modeling tools.

PubMed

Almeida, Jose G; Preto, Antonio J; Koukos, Panagiotis I; Bonvin, Alexandre M J J; Moreira, Irina S

2017-10-01

Membrane proteins (MPs) play diverse and important functions in living organisms. They constitute 20% to 30% of the known bacterial, archaean and eukaryotic organisms' genomes. In humans, their importance is emphasized as they represent 50% of all known drug targets. Nevertheless, experimental determination of their three-dimensional (3D) structure has proven to be both time consuming and rather expensive, which has led to the development of computational algorithms to complement the available experimental methods and provide valuable insights. This review highlights the importance of membrane proteins and how computational methods are capable of overcoming challenges associated with their experimental characterization. It covers various MP structural aspects, such as lipid interactions, allostery, and structure prediction, based on methods such as Molecular Dynamics (MD) and Machine-Learning (ML). Recent developments in algorithms, tools and hybrid approaches, together with the increase in both computational resources and the amount of available data have resulted in increasingly powerful and trustworthy approaches to model MPs. Even though MPs are elementary and important in nature, the determination of their 3D structure has proven to be a challenging endeavor. Computational methods provide a reliable alternative to experimental methods. In this review, we focus on computational techniques to determine the 3D structure of MP and characterize their binding interfaces. We also summarize the most relevant databases and software programs available for the study of MPs. Copyright © 2017 Elsevier B.V. All rights reserved.

3D printing meets computational astrophysics: deciphering the structure of η Carinae's inner colliding winds

NASA Astrophysics Data System (ADS)

Madura, T. I.; Clementel, N.; Gull, T. R.; Kruip, C. J. H.; Paardekooper, J.-P.

2015-06-01

We present the first 3D prints of output from a supercomputer simulation of a complex astrophysical system, the colliding stellar winds in the massive (≳120 M⊙), highly eccentric (e ˜ 0.9) binary star system η Carinae. We demonstrate the methodology used to incorporate 3D interactive figures into a PDF (Portable Document Format) journal publication and the benefits of using 3D visualization and 3D printing as tools to analyse data from multidimensional numerical simulations. Using a consumer-grade 3D printer (MakerBot Replicator 2X), we successfully printed 3D smoothed particle hydrodynamics simulations of η Carinae's inner (r ˜ 110 au) wind-wind collision interface at multiple orbital phases. The 3D prints and visualizations reveal important, previously unknown `finger-like' structures at orbital phases shortly after periastron (φ ˜ 1.045) that protrude radially outwards from the spiral wind-wind collision region. We speculate that these fingers are related to instabilities (e.g. thin-shell, Rayleigh-Taylor) that arise at the interface between the radiatively cooled layer of dense post-shock primary-star wind and the fast (3000 km s-1), adiabatic post-shock companion-star wind. The success of our work and easy identification of previously unrecognized physical features highlight the important role 3D printing and interactive graphics can play in the visualization and understanding of complex 3D time-dependent numerical simulations of astrophysical phenomena.

Fractional modeling of viscoelasticity in 3D cerebral arteries and aneurysms

NASA Astrophysics Data System (ADS)

Yu, Yue; Perdikaris, Paris; Karniadakis, George Em

2016-10-01

We develop efficient numerical methods for fractional order PDEs, and employ them to investigate viscoelastic constitutive laws for arterial wall mechanics. Recent simulations using one-dimensional models [1] have indicated that fractional order models may offer a more powerful alternative for modeling the arterial wall response, exhibiting reduced sensitivity to parametric uncertainties compared with the integer-calculus-based models. Here, we study three-dimensional (3D) fractional PDEs that naturally model the continuous relaxation properties of soft tissue, and for the first time employ them to simulate flow structure interactions for patient-specific brain aneurysms. To deal with the high memory requirements and in order to accelerate the numerical evaluation of hereditary integrals, we employ a fast convolution method [2] that reduces the memory cost to O (log ⁡ (N)) and the computational complexity to O (Nlog ⁡ (N)). Furthermore, we combine the fast convolution with high-order backward differentiation to achieve third-order time integration accuracy. We confirm that in 3D viscoelastic simulations, the integer order models strongly depends on the relaxation parameters, while the fractional order models are less sensitive. As an application to long-time simulations in complex geometries, we also apply the method to modeling fluid-structure interaction of a 3D patient-specific compliant cerebral artery with an aneurysm. Taken together, our findings demonstrate that fractional calculus can be employed effectively in modeling complex behavior of materials in realistic 3D time-dependent problems if properly designed efficient algorithms are employed to overcome the extra memory requirements and computational complexity associated with the non-local character of fractional derivatives.

Fractional modeling of viscoelasticity in 3D cerebral arteries and aneurysms

PubMed Central

Perdikaris, Paris; Karniadakis, George Em

2017-01-01

We develop efficient numerical methods for fractional order PDEs, and employ them to investigate viscoelastic constitutive laws for arterial wall mechanics. Recent simulations using one-dimensional models [1] have indicated that fractional order models may offer a more powerful alternative for modeling the arterial wall response, exhibiting reduced sensitivity to parametric uncertainties compared with the integer-calculus-based models. Here, we study three-dimensional (3D) fractional PDEs that naturally model the continuous relaxation properties of soft tissue, and for the first time employ them to simulate flow structure interactions for patient-specific brain aneurysms. To deal with the high memory requirements and in order to accelerate the numerical evaluation of hereditary integrals, we employ a fast convolution method [2] that reduces the memory cost to O(log(N)) and the computational complexity to O(N log(N)). Furthermore, we combine the fast convolution with high-order backward differentiation to achieve third-order time integration accuracy. We confirm that in 3D viscoelastic simulations, the integer order models strongly depends on the relaxation parameters, while the fractional order models are less sensitive. As an application to long-time simulations in complex geometries, we also apply the method to modeling fluid–structure interaction of a 3D patient-specific compliant cerebral artery with an aneurysm. Taken together, our findings demonstrate that fractional calculus can be employed effectively in modeling complex behavior of materials in realistic 3D time-dependent problems if properly designed efficient algorithms are employed to overcome the extra memory requirements and computational complexity associated with the non-local character of fractional derivatives. PMID:29104310

Characterization of Pore Defects and Fatigue Cracks in Die Cast AM60 Using 3D X-ray Computed Tomography

NASA Astrophysics Data System (ADS)

Yang, Zhuofei; Kang, Jidong; Wilkinson, David S.

2015-08-01

AM60 high pressure die castings have been used in automobile applications to reduce the weight of vehicles. However, the pore defects that are inherent in die casting may negatively affect mechanical properties, especially the fatigue properties. Here we have studied damage ( e.g., pore defects, fatigue cracks) during strained-controlled fatigue using 3-dimensional X-ray computed tomography (XCT). The fatigue test was interrupted every 2000 cycles and the specimen was removed to be scanned using a desktop micro-CT system. XCT reveals pore defects, cracks, and fracture surfaces. The results show that pores can be accurately measured and modeled in 3D. Defect bands are found to be made of pores under 50 µm (based on volume-equivalent sphere diameter). Larger pores are randomly distributed in the region between the defect bands. Observation of fatigue cracks by XCT is performed in three ways such that the 3D model gives the best illustration of crack-porosity interaction while the other two methods, with the cracks being viewed on transverse or longitudinal cross sections, have better detectability on crack initiation and crack tip observation. XCT is also of value in failure analysis on fracture surfaces. By assessing XCT data during fatigue testing and observing fracture surfaces on a 3D model, a better understanding on the crack initiation, crack-porosity interaction, and the morphology of fracture surface is achieved.

Co-located haptic and 3D graphic interface for medical simulations.

PubMed

Berkelman, Peter; Miyasaka, Muneaki; Bozlee, Sebastian

2013-01-01

We describe a system which provides high-fidelity haptic feedback in the same physical location as a 3D graphical display, in order to enable realistic physical interaction with virtual anatomical tissue during modelled procedures such as needle driving, palpation, and other interventions performed using handheld instruments. The haptic feedback is produced by the interaction between an array of coils located behind a thin flat LCD screen, and permanent magnets embedded in the instrument held by the user. The coil and magnet configuration permits arbitrary forces and torques to be generated on the instrument in real time according to the dynamics of the simulated tissue by activating the coils in combination. A rigid-body motion tracker provides position and orientation feedback of the handheld instrument to the computer simulation, and the 3D display is produced using LCD shutter glasses and a head-tracking system for the user.

Computing the Rotational Diffusion of Biomolecules via Molecular Dynamics Simulation and Quaternion Orientations.

PubMed

Chen, Po-Chia; Hologne, Maggy; Walker, Olivier

2017-03-02

Rotational diffusion (D rot ) is a fundamental property of biomolecules that contains information about molecular dimensions and solute-solvent interactions. While ab initio D rot prediction can be achieved by explicit all-atom molecular dynamics simulations, this is hindered by both computational expense and limitations in water models. We propose coarse-grained force fields as a complementary solution, and show that the MARTINI force field with elastic networks is sufficient to compute D rot in >10 proteins spanning 5-157 kDa. We also adopt a quaternion-based approach that computes D rot orientation directly from autocorrelations of best-fit rotations as used in, e.g., RMSD algorithms. Over 2 μs trajectories, isotropic MARTINI+EN tumbling replicates experimental values to within 10-20%, with convergence analyses suggesting a minimum sampling of >50 × τ theor to achieve sufficient precision. Transient fluctuations in anisotropic tumbling cause decreased precision in predictions of axisymmetric anisotropy and rhombicity, the latter of which cannot be precisely evaluated within 2000 × τ theor for GB3. Thus, we encourage reporting of axial decompositions D x , D y , D z to ease comparability between experiment and simulation. Where protein disorder is absent, we observe close replication of MARTINI+EN D rot orientations versus CHARMM22*/TIP3p and experimental data. This work anticipates the ab initio prediction of NMR-relaxation by combining coarse-grained global motions with all-atom local motions.

Modularization and Validation of FUN3D as a CREATE-AV Helios Near-Body Solver

NASA Technical Reports Server (NTRS)

Jain, Rohit; Biedron, Robert T.; Jones, William T.; Lee-Rausch, Elizabeth M.

2016-01-01

Under a recent collaborative effort between the US Army Aeroflightdynamics Directorate (AFDD) and NASA Langley, NASA's general unstructured CFD solver, FUN3D, was modularized as a CREATE-AV Helios near-body unstructured grid solver. The strategies adopted in Helios/FUN3D integration effort are described. A validation study of the new capability is performed for rotorcraft cases spanning hover prediction, airloads prediction, coupling with computational structural dynamics, counter-rotating dual-rotor configurations, and free-flight trim. The integration of FUN3D, along with the previously integrated NASA OVERFLOW solver, lays the ground for future interaction opportunities where capabilities of one component could be leveraged with those of others in a relatively seamless fashion within CREATE-AV Helios.

A fast rigid-registration method of inferior limb X-ray image and 3D CT images for TKA surgery

NASA Astrophysics Data System (ADS)

Ito, Fumihito; O. D. A, Prima; Uwano, Ikuko; Ito, Kenzo

2010-03-01

In this paper, we propose a fast rigid-registration method of inferior limb X-ray films (two-dimensional Computed Radiography (CR) images) and three-dimensional Computed Tomography (CT) images for Total Knee Arthroplasty (TKA) surgery planning. The position of the each bone, such as femur and tibia (shin bone), in X-ray film and 3D CT images is slightly different, and we must pay attention how to use the two different images, since X-ray film image is captured in the standing position, and 3D CT is captured in decubitus (face up) position, respectively. Though the conventional registration mainly uses cross-correlation function between two images,and utilizes optimization techniques, it takes enormous calculation time and it is difficult to use it in interactive operations. In order to solve these problems, we calculate the center line (bone axis) of femur and tibia (shin bone) automatically, and we use them as initial positions for the registration. We evaluate our registration method by using three patient's image data, and we compare our proposed method and a conventional registration, which uses down-hill simplex algorithm. The down-hill simplex method is an optimization algorithm that requires only function evaluations, and doesn't need the calculation of derivatives. Our registration method is more effective than the downhill simplex method in computational time and the stable convergence. We have developed the implant simulation system on a personal computer, in order to support the surgeon in a preoperative planning of TKA. Our registration method is implemented in the simulation system, and user can manipulate 2D/3D translucent templates of implant components on X-ray film and 3D CT images.

SimRNA: a coarse-grained method for RNA folding simulations and 3D structure prediction.

PubMed

Boniecki, Michal J; Lach, Grzegorz; Dawson, Wayne K; Tomala, Konrad; Lukasz, Pawel; Soltysinski, Tomasz; Rother, Kristian M; Bujnicki, Janusz M

2016-04-20

RNA molecules play fundamental roles in cellular processes. Their function and interactions with other biomolecules are dependent on the ability to form complex three-dimensional (3D) structures. However, experimental determination of RNA 3D structures is laborious and challenging, and therefore, the majority of known RNAs remain structurally uncharacterized. Here, we present SimRNA: a new method for computational RNA 3D structure prediction, which uses a coarse-grained representation, relies on the Monte Carlo method for sampling the conformational space, and employs a statistical potential to approximate the energy and identify conformations that correspond to biologically relevant structures. SimRNA can fold RNA molecules using only sequence information, and, on established test sequences, it recapitulates secondary structure with high accuracy, including correct prediction of pseudoknots. For modeling of complex 3D structures, it can use additional restraints, derived from experimental or computational analyses, including information about secondary structure and/or long-range contacts. SimRNA also can be used to analyze conformational landscapes and identify potential alternative structures. © The Author(s) 2015. Published by Oxford University Press on behalf of Nucleic Acids Research.

Interactive 3D-PDF Presentations for the Simulation and Quantification of Extended Endoscopic Endonasal Surgical Approaches.

PubMed

Mavar-Haramija, Marija; Prats-Galino, Alberto; Méndez, Juan A Juanes; Puigdelívoll-Sánchez, Anna; de Notaris, Matteo

2015-10-01

A three-dimensional (3D) model of the skull base was reconstructed from the pre- and post-dissection head CT images and embedded in a Portable Document Format (PDF) file, which can be opened by freely available software and used offline. The CT images were segmented using a specific 3D software platform for biomedical data, and the resulting 3D geometrical models of anatomical structures were used for dual purpose: to simulate the extended endoscopic endonasal transsphenoidal approaches and to perform the quantitative analysis of the procedures. The analysis consisted of bone removal quantification and the calculation of quantitative parameters (surgical freedom and exposure area) of each procedure. The results are presented in three PDF documents containing JavaScript-based functions. The 3D-PDF files include reconstructions of the nasal structures (nasal septum, vomer, middle turbinates), the bony structures of the anterior skull base and maxillofacial region and partial reconstructions of the optic nerve, the hypoglossal and vidian canals and the internal carotid arteries. Alongside the anatomical model, axial, sagittal and coronal CT images are shown. Interactive 3D presentations were created to explain the surgery and the associated quantification methods step-by-step. The resulting 3D-PDF files allow the user to interact with the model through easily available software, free of charge and in an intuitive manner. The files are available for offline use on a personal computer and no previous specialized knowledge in informatics is required. The documents can be downloaded at http://hdl.handle.net/2445/55224 .

Computer display and manipulation of biological molecules

NASA Technical Reports Server (NTRS)

Coeckelenbergh, Y.; Macelroy, R. D.; Hart, J.; Rein, R.

1978-01-01

This paper describes a computer model that was designed to investigate the conformation of molecules, macromolecules and subsequent complexes. Utilizing an advanced 3-D dynamic computer display system, the model is sufficiently versatile to accommodate a large variety of molecular input and to generate data for multiple purposes such as visual representation of conformational changes, and calculation of conformation and interaction energy. Molecules can be built on the basis of several levels of information. These include the specification of atomic coordinates and connectivities and the grouping of building blocks and duplicated substructures using symmetry rules found in crystals and polymers such as proteins and nucleic acids. Called AIMS (Ames Interactive Molecular modeling System), the model is now being used to study pre-biotic molecular evolution toward life.

Parallel Three-Dimensional Computation of Fluid Dynamics and Fluid-Structure Interactions of Ram-Air Parachutes

NASA Technical Reports Server (NTRS)

Tezduyar, Tayfun E.

1998-01-01

This is a final report as far as our work at University of Minnesota is concerned. The report describes our research progress and accomplishments in development of high performance computing methods and tools for 3D finite element computation of aerodynamic characteristics and fluid-structure interactions (FSI) arising in airdrop systems, namely ram-air parachutes and round parachutes. This class of simulations involves complex geometries, flexible structural components, deforming fluid domains, and unsteady flow patterns. The key components of our simulation toolkit are a stabilized finite element flow solver, a nonlinear structural dynamics solver, an automatic mesh moving scheme, and an interface between the fluid and structural solvers; all of these have been developed within a parallel message-passing paradigm.

Unsteady transonic viscous-inviscid interaction using Euler and boundary-layer equations

NASA Technical Reports Server (NTRS)

Pirzadeh, Shahyar; Whitfield, Dave

1989-01-01

The Euler code is used extensively for computation of transonic unsteady aerodynamics. The boundary layer code solves the 3-D, compressible, unsteady, mean flow kinetic energy integral boundary layer equations in the direct mode. Inviscid-viscous coupling is handled using porosity boundary conditions. Some of the advantages and disadvantages of using the Euler and boundary layer equations for investigating unsteady viscous-inviscid interaction is examined.

Social interaction in type 2 diabetes computer-mediated environments: How inherent features of the channels influence peer-to-peer interaction.

PubMed

Lewinski, Allison A; Fisher, Edwin B

2016-06-01

Interventions via the internet provide support to individuals managing chronic illness. The purpose of this integrative review was to determine how the features of a computer-mediated environment influence social interactions among individuals with type 2 diabetes. A combination of MeSH and keyword terms, based on the cognates of three broad groupings: social interaction, computer-mediated environments, and chronic illness, was used to search the PubMed, PsychInfo, Sociology Research Database, and Cumulative Index to Nursing and Allied Health Literature databases. Eleven articles met the inclusion criteria. Computer-mediated environments enhance an individual's ability to interact with peers while increasing the convenience of obtaining personalized support. A matrix, focused on social interaction among peers, identified themes across all articles, and five characteristics emerged: (1) the presence of synchronous and asynchronous communication, (2) the ability to connect with similar peers, (3) the presence or absence of a moderator, (4) personalization of feedback regarding individual progress and self-management, and (5) the ability of individuals to maintain choice during participation. Individuals interact with peers to obtain relevant, situation-specific information and knowledge about managing their own care. Computer-mediated environments facilitate the ability of individuals to exchange this information despite temporal or geographical barriers that may be present, thus improving T2D self-management. © The Author(s) 2015.

A Scalable Cyberinfrastructure for Interactive Visualization of Terascale Microscopy Data

PubMed Central

Venkat, A.; Christensen, C.; Gyulassy, A.; Summa, B.; Federer, F.; Angelucci, A.; Pascucci, V.

2017-01-01

The goal of the recently emerged field of connectomics is to generate a wiring diagram of the brain at different scales. To identify brain circuitry, neuroscientists use specialized microscopes to perform multichannel imaging of labeled neurons at a very high resolution. CLARITY tissue clearing allows imaging labeled circuits through entire tissue blocks, without the need for tissue sectioning and section-to-section alignment. Imaging the large and complex non-human primate brain with sufficient resolution to identify and disambiguate between axons, in particular, produces massive data, creating great computational challenges to the study of neural circuits. Researchers require novel software capabilities for compiling, stitching, and visualizing large imagery. In this work, we detail the image acquisition process and a hierarchical streaming platform, ViSUS, that enables interactive visualization of these massive multi-volume datasets using a standard desktop computer. The ViSUS visualization framework has previously been shown to be suitable for 3D combustion simulation, climate simulation and visualization of large scale panoramic images. The platform is organized around a hierarchical cache oblivious data layout, called the IDX file format, which enables interactive visualization and exploration in ViSUS, scaling to the largest 3D images. In this paper we showcase the VISUS framework used in an interactive setting with the microscopy data. PMID:28638896

A Scalable Cyberinfrastructure for Interactive Visualization of Terascale Microscopy Data.

PubMed

Venkat, A; Christensen, C; Gyulassy, A; Summa, B; Federer, F; Angelucci, A; Pascucci, V

2016-08-01

The goal of the recently emerged field of connectomics is to generate a wiring diagram of the brain at different scales. To identify brain circuitry, neuroscientists use specialized microscopes to perform multichannel imaging of labeled neurons at a very high resolution. CLARITY tissue clearing allows imaging labeled circuits through entire tissue blocks, without the need for tissue sectioning and section-to-section alignment. Imaging the large and complex non-human primate brain with sufficient resolution to identify and disambiguate between axons, in particular, produces massive data, creating great computational challenges to the study of neural circuits. Researchers require novel software capabilities for compiling, stitching, and visualizing large imagery. In this work, we detail the image acquisition process and a hierarchical streaming platform, ViSUS, that enables interactive visualization of these massive multi-volume datasets using a standard desktop computer. The ViSUS visualization framework has previously been shown to be suitable for 3D combustion simulation, climate simulation and visualization of large scale panoramic images. The platform is organized around a hierarchical cache oblivious data layout, called the IDX file format, which enables interactive visualization and exploration in ViSUS, scaling to the largest 3D images. In this paper we showcase the VISUS framework used in an interactive setting with the microscopy data.

Automated Generation of Message-Passing Programs: An Evaluation Using CAPTools

NASA Technical Reports Server (NTRS)

Hribar, Michelle R.; Jin, Haoqiang; Yan, Jerry C.; Saini, Subhash (Technical Monitor)

1998-01-01

Scientists at NASA Ames Research Center have been developing computational aeroscience applications on highly parallel architectures over the past ten years. During that same time period, a steady transition of hardware and system software also occurred, forcing us to expend great efforts into migrating and re-coding our applications. As applications and machine architectures become increasingly complex, the cost and time required for this process will become prohibitive. In this paper, we present the first set of results in our evaluation of interactive parallelization tools. In particular, we evaluate CAPTool's ability to parallelize computational aeroscience applications. CAPTools was tested on serial versions of the NAS Parallel Benchmarks and ARC3D, a computational fluid dynamics application, on two platforms: the SGI Origin 2000 and the Cray T3E. This evaluation includes performance, amount of user interaction required, limitations and portability. Based on these results, a discussion on the feasibility of computer aided parallelization of aerospace applications is presented along with suggestions for future work.

A numerical method for simulating the dynamics of 3D axisymmetric vesicles suspended in viscous flows

NASA Astrophysics Data System (ADS)

Veerapaneni, Shravan K.; Gueyffier, Denis; Biros, George; Zorin, Denis

2009-10-01

We extend [Shravan K. Veerapaneni, Denis Gueyffier, Denis Zorin, George Biros, A boundary integral method for simulating the dynamics of inextensible vesicles suspended in a viscous fluid in 2D, Journal of Computational Physics 228(7) (2009) 2334-2353] to the case of three-dimensional axisymmetric vesicles of spherical or toroidal topology immersed in viscous flows. Although the main components of the algorithm are similar in spirit to the 2D case—spectral approximation in space, semi-implicit time-stepping scheme—the main differences are that the bending and viscous force require new analysis, the linearization for the semi-implicit schemes must be rederived, a fully implicit scheme must be used for the toroidal topology to eliminate a CFL-type restriction and a novel numerical scheme for the evaluation of the 3D Stokes single layer potential on an axisymmetric surface is necessary to speed up the calculations. By introducing these novel components, we obtain a time-scheme that experimentally is unconditionally stable, has low cost per time step, and is third-order accurate in time. We present numerical results to analyze the cost and convergence rates of the scheme. To verify the solver, we compare it to a constrained variational approach to compute equilibrium shapes that does not involve interactions with a viscous fluid. To illustrate the applicability of method, we consider a few vesicle-flow interaction problems: the sedimentation of a vesicle, interactions of one and three vesicles with a background Poiseuille flow.

Approach for scene reconstruction from the analysis of a triplet of still images

NASA Astrophysics Data System (ADS)

Lechat, Patrick; Le Mestre, Gwenaelle; Pele, Danielle

1997-03-01

Three-dimensional modeling of a scene from the automatic analysis of 2D image sequences is a big challenge for future interactive audiovisual services based on 3D content manipulation such as virtual vests, 3D teleconferencing and interactive television. We propose a scheme that computes 3D objects models from stereo analysis of image triplets shot by calibrated cameras. After matching the different views with a correlation based algorithm, a depth map referring to a given view is built by using a fusion criterion taking into account depth coherency, visibility constraints and correlation scores. Because luminance segmentation helps to compute accurate object borders and to detect and improve the unreliable depth values, a two steps segmentation algorithm using both depth map and graylevel image is applied to extract the objects masks. First an edge detection segments the luminance image in regions and a multimodal thresholding method selects depth classes from the depth map. Then the regions are merged and labelled with the different depth classes numbers by using a coherence test on depth values according to the rate of reliable and dominant depth values and the size of the regions. The structures of the segmented objects are obtained with a constrained Delaunay triangulation followed by a refining stage. Finally, texture mapping is performed using open inventor or VRML1.0 tools.

Experimental evidence for blue-shifted hydrogen bonding in the fluoroform-hydrogen chloride complex: a matrix-isolation infrared and ab initio study.

PubMed

Gopi, R; Ramanathan, N; Sundararajan, K

2014-07-24

The 1:1 hydrogen-bonded complex of fluoroform and hydrogen chloride was studied using matrix-isolation infrared spectroscopy and ab initio computations. Using B3LYP and MP2 levels of theory with 6-311++G(d,p) and aug-cc-pVDZ basis sets, the structures of the complexes and their energies were computed. For the 1:1 CHF3-HCl complexes, ab initio computations showed two minima, one cyclic and the other acyclic. The cyclic complex was found to have C-H · · · Cl and C-F · · · H interactions, where CHF3 and HCl sub-molecules act as proton donor and proton acceptor, respectively. The second minimum corresponded to an acyclic complex stabilized only by the C-F · · · H interaction, in which CHF3 is the proton acceptor. Experimentally, we could trap the 1:1 CHF3-HCl cyclic complex in an argon matrix, where a blue-shift in the C-H stretching mode of the CHF3 sub-molecule was observed. To understand the nature of the interactions, Atoms in Molecules and Natural Bond Orbital analyses were carried out to unravel the reasons for blue-shifting of the C-H stretching frequency in these complexes.

Design of Intelligent Robot as A Tool for Teaching Media Based on Computer Interactive Learning and Computer Assisted Learning to Improve the Skill of University Student

NASA Astrophysics Data System (ADS)

Zuhrie, M. S.; Basuki, I.; Asto B, I. G. P.; Anifah, L.

2018-01-01

The focus of the research is the teaching module which incorporates manufacturing, planning mechanical designing, controlling system through microprocessor technology and maneuverability of the robot. Computer interactive and computer-assisted learning is strategies that emphasize the use of computers and learning aids (computer assisted learning) in teaching and learning activity. This research applied the 4-D model research and development. The model is suggested by Thiagarajan, et.al (1974). 4-D Model consists of four stages: Define Stage, Design Stage, Develop Stage, and Disseminate Stage. This research was conducted by applying the research design development with an objective to produce a tool of learning in the form of intelligent robot modules and kit based on Computer Interactive Learning and Computer Assisted Learning. From the data of the Indonesia Robot Contest during the period of 2009-2015, it can be seen that the modules that have been developed confirm the fourth stage of the research methods of development; disseminate method. The modules which have been developed for students guide students to produce Intelligent Robot Tool for Teaching Based on Computer Interactive Learning and Computer Assisted Learning. Results of students’ responses also showed a positive feedback to relate to the module of robotics and computer-based interactive learning.

Synthesis, spectroscopic, computational (DFT/B3LYP), AChE inhibition and antioxidant studies of imidazole derivative

NASA Astrophysics Data System (ADS)

Ahmad, Faheem; Alam, Mohammad Jane; Alam, Mahboob; Azaz, Shaista; Parveen, Mehtab; Park, Soonheum; Ahmad, Shabbir

2018-01-01

The present study reports the synthesis and evaluation of biological properties of 3a,8a-dihydroxy-8-oxo-1,3,3a,8a-tetrahydroindeno[1,2-d]imidazol-2(1H)-iminium chloride (3). The structure was confirmed by the FTIR, NMR, MS, CHN microanalysis and X-ray crystallographic analysis. Quantum chemical calculations have been performed at B3LYP-D3/6-311++G(d,p) level of theory to study the molecular geometry, IR, (1H and 13C) NMR, UV/Vis spectra and other molecular parameters of the asymmetric unit of crystal of imidazole compound (3). An empirical dispersion correction to hybrid functional (B3LYP-D3) has been incorporated in the present calculations due to presence of non-covalent interaction, Cl⋯H-O, in the present compound. The remarkable agreement has been observed between theoretical data and those measured experimentally. Moreover, the Hirshfeld analysis was carried out to ascertain the secondary interactions and associated 2D fingerprint plots. The synthesized imidazole derivative showed promising antioxidant property and inhibitory activity against acetylcholinesterase (AChE). Molecular docking was also performed in order to explain in silico antioxidant studies and to ascertain the probable binding mode of compound with the amino acid residues of protein.

Computational approach to analyze isolated ssDNA aptamers against angiotensin II.

PubMed

Heiat, Mohammad; Najafi, Ali; Ranjbar, Reza; Latifi, Ali Mohammad; Rasaee, Mohammad Javad

2016-07-20

Aptamers are oligonucleotides with highly structured molecules that can bind to their targets through specific 3-D conformation. Commonly, not all the nucleotides such as primer binding fixed region and some other sequences are vital for aptamers folding and interaction. Elimination of unnecessary regions needs trustworthy prediction tools to reduce experimental efforts and errors. Here we introduced a manipulated in-silico approach to predict the 3-D structure of aptamers and their target interactions. To design an approach for computational analysis of isolated ssDNA aptamers (FLC112, FLC125 and their truncated core region including CRC112 and CRC125), their secondary and tertiary structures were modeled by Mfold and RNA composer respectively. Output PDB files were modified from RNA to DNA in the discovery studio visualizer software. Using ZDOCK server, the aptamer-target interactions were predicted. Finally, the interaction scores were compared with the experimental results. In-silico interaction scores and the experimental outcomes were in the same descending arrangement of FLC112>CRC125>CRC112>FLC125 with similar intensity. The consistent results of innovative in-silico method with experimental outputs, affirmed that the present method may be a reliable approach. Also, it showed that the exact in-silico predictions can be utilized as a credible reference to find aptameric fragments binding potency. Copyright © 2016 Elsevier B.V. All rights reserved.

Spectral, optical, thermal, Hirshfeld analysis and computational calculations of a new organic proton transfer crystal, 1H-benzo[d][1,2,3]triazol-3-ium-3,5-dinitrobenzoate

NASA Astrophysics Data System (ADS)

Sathya, K.; Dhamodharan, P.; Dhandapani, M.

2018-05-01

A molecular complex, 1H-benzo[d][1,2,3]triazol-3-ium-3,5-dinitrobenzoate, (BTDB), was synthesized, crystallized and characterized by CHN analysis and 1H, 13C NMR spectral studies. The crystal is transparent in entire visible region as evidenced by UV-Vis-NIR spectrum. TG/DTA analysis shows that BTDB is stable up to 150 °C. Single crystal XRD analysis was carried out to ascertain the molecular structure and BTDB crystallizes in the monoclinic system with space group P21/n. Computational studies that include optimization of molecular geometry, natural bond analysis (NBO), Mulliken population analysis and HOMO-LUMO analysis were performed using Gaussian 09 software by B3LYP method at 6-311G(d,p) level. Hirshfeld surfaces and 2D fingerprint plots revealed that O⋯H, H⋯H and O⋯C interactions are the most prevalent. The first order hyperpolarizability (β) of BITB is 44 times greater than urea. The results show that the BTDB may be used for various opto-electronic applications.

Transforming Clinical Imaging Data for Virtual Reality Learning Objects

ERIC Educational Resources Information Center

Trelease, Robert B.; Rosset, Antoine

2008-01-01

Advances in anatomical informatics, three-dimensional (3D) modeling, and virtual reality (VR) methods have made computer-based structural visualization a practical tool for education. In this article, the authors describe streamlined methods for producing VR "learning objects," standardized interactive software modules for anatomical sciences…

PC-Based Virtual Reality for CAD Model Viewing

ERIC Educational Resources Information Center

Seth, Abhishek; Smith, Shana S.-F.

2004-01-01

Virtual reality (VR), as an emerging visualization technology, has introduced an unprecedented communication method for collaborative design. VR refers to an immersive, interactive, multisensory, viewer-centered, 3D computer-generated environment and the combination of technologies required to build such an environment. This article introduces the…

A 2.5-dimensional method for the prediction of structure-borne low-frequency noise from concrete rail transit bridges.

PubMed

Li, Qi; Song, Xiaodong; Wu, Dingjun

2014-05-01

Predicting structure-borne noise from bridges subjected to moving trains using the three-dimensional (3D) boundary element method (BEM) is a time consuming process. This paper presents a two-and-a-half dimensional (2.5D) BEM-based procedure for simulating bridge-borne low-frequency noise with higher efficiency, yet no loss of accuracy. The two-dimensional (2D) BEM of a bridge with a constant cross section along the track direction is adopted to calculate the spatial modal acoustic transfer vectors (MATVs) of the bridge using the space-wave number transforms of its 3D modal shapes. The MATVs calculated using the 2.5D method are then validated by those computed using the 3D BEM. The bridge-borne noise is finally obtained through the MATVs and modal coordinate responses of the bridge, considering time-varying vehicle-track-bridge dynamic interaction. The presented procedure is applied to predict the sound pressure radiating from a U-shaped concrete bridge, and the computed results are compared with those obtained from field tests on Shanghai rail transit line 8. The numerical results match well with the measured results in both time and frequency domains at near-field points. Nevertheless, the computed results are smaller than the measured ones for far-field points, mainly due to the sound radiation from adjacent spans neglected in the current model.

Network dynamics of 3D engineered neuronal cultures: a new experimental model for in-vitro electrophysiology.

PubMed

Frega, Monica; Tedesco, Mariateresa; Massobrio, Paolo; Pesce, Mattia; Martinoia, Sergio

2014-06-30

Despite the extensive use of in-vitro models for neuroscientific investigations and notwithstanding the growing field of network electrophysiology, all studies on cultured cells devoted to elucidate neurophysiological mechanisms and computational properties, are based on 2D neuronal networks. These networks are usually grown onto specific rigid substrates (also with embedded electrodes) and lack of most of the constituents of the in-vivo like environment: cell morphology, cell-to-cell interaction and neuritic outgrowth in all directions. Cells in a brain region develop in a 3D space and interact with a complex multi-cellular environment and extracellular matrix. Under this perspective, 3D networks coupled to micro-transducer arrays, represent a new and powerful in-vitro model capable of better emulating in-vivo physiology. In this work, we present a new experimental paradigm constituted by 3D hippocampal networks coupled to Micro-Electrode-Arrays (MEAs) and we show how the features of the recorded network dynamics differ from the corresponding 2D network model. Further development of the proposed 3D in-vitro model by adding embedded functionalized scaffolds might open new prospects for manipulating, stimulating and recording the neuronal activity to elucidate neurophysiological mechanisms and to design bio-hybrid microsystems.

Network dynamics of 3D engineered neuronal cultures: a new experimental model for in-vitro electrophysiology

PubMed Central

Frega, Monica; Tedesco, Mariateresa; Massobrio, Paolo; Pesce, Mattia; Martinoia, Sergio

2014-01-01

Despite the extensive use of in-vitro models for neuroscientific investigations and notwithstanding the growing field of network electrophysiology, all studies on cultured cells devoted to elucidate neurophysiological mechanisms and computational properties, are based on 2D neuronal networks. These networks are usually grown onto specific rigid substrates (also with embedded electrodes) and lack of most of the constituents of the in-vivo like environment: cell morphology, cell-to-cell interaction and neuritic outgrowth in all directions. Cells in a brain region develop in a 3D space and interact with a complex multi-cellular environment and extracellular matrix. Under this perspective, 3D networks coupled to micro-transducer arrays, represent a new and powerful in-vitro model capable of better emulating in-vivo physiology. In this work, we present a new experimental paradigm constituted by 3D hippocampal networks coupled to Micro-Electrode-Arrays (MEAs) and we show how the features of the recorded network dynamics differ from the corresponding 2D network model. Further development of the proposed 3D in-vitro model by adding embedded functionalized scaffolds might open new prospects for manipulating, stimulating and recording the neuronal activity to elucidate neurophysiological mechanisms and to design bio-hybrid microsystems. PMID:24976386

Accurate Methods for Large Molecular Systems (Preprint)

DTIC Science & Technology

2009-01-06

tensor, EFP calculations are basis set dependent. The smallest recommended basis set is 6- 31++G( d , p )52 The dependence of the computational cost of...and second order perturbation theory (MP2) levels with the 6-31G( d , p ) basis set. Additional SFM tests are presented for a small set of alpha...helices using the 6-31++G( d , p ) basis set. The larger 6-311++G(3df,2p) basis set is employed for creating all EFPs used for non- bonded interactions, since

Boson-boson effective nonrelativistic potential for higher-derivative electromagnetic theories in D dimensions

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

Accioly, Antonio; Dias, Marco

2004-11-15

The problem of computing the effective nonrelativistic potential U{sub D} for the interaction of charged-scalar bosons, within the context of D-dimensional electromagnetism with a cutoff, is reduced to quadratures. It is shown that U{sub 3} cannot bind a pair of identical charged-scalar bosons; nevertheless, numerical calculations indicate that boson-boson bound states do exist in the framework of three-dimensional higher-derivative electromagnetism augmented by a topological Chern-Simons term.

ePlant and the 3D data display initiative: integrative systems biology on the world wide web.

PubMed

Fucile, Geoffrey; Di Biase, David; Nahal, Hardeep; La, Garon; Khodabandeh, Shokoufeh; Chen, Yani; Easley, Kante; Christendat, Dinesh; Kelley, Lawrence; Provart, Nicholas J

2011-01-10

Visualization tools for biological data are often limited in their ability to interactively integrate data at multiple scales. These computational tools are also typically limited by two-dimensional displays and programmatic implementations that require separate configurations for each of the user's computing devices and recompilation for functional expansion. Towards overcoming these limitations we have developed "ePlant" (http://bar.utoronto.ca/eplant) - a suite of open-source world wide web-based tools for the visualization of large-scale data sets from the model organism Arabidopsis thaliana. These tools display data spanning multiple biological scales on interactive three-dimensional models. Currently, ePlant consists of the following modules: a sequence conservation explorer that includes homology relationships and single nucleotide polymorphism data, a protein structure model explorer, a molecular interaction network explorer, a gene product subcellular localization explorer, and a gene expression pattern explorer. The ePlant's protein structure explorer module represents experimentally determined and theoretical structures covering >70% of the Arabidopsis proteome. The ePlant framework is accessed entirely through a web browser, and is therefore platform-independent. It can be applied to any model organism. To facilitate the development of three-dimensional displays of biological data on the world wide web we have established the "3D Data Display Initiative" (http://3ddi.org).

An Immersed Boundary Method for Solving the Compressible Navier-Stokes Equations with Fluid Structure Interaction

NASA Technical Reports Server (NTRS)

Brehm, Christoph; Barad, Michael F.; Kiris, Cetin C.

2016-01-01

An immersed boundary method for the compressible Navier-Stokes equation and the additional infrastructure that is needed to solve moving boundary problems and fully coupled fluid-structure interaction is described. All the methods described in this paper were implemented in NASA's LAVA solver framework. The underlying immersed boundary method is based on the locally stabilized immersed boundary method that was previously introduced by the authors. In the present paper this method is extended to account for all aspects that are involved for fluid structure interaction simulations, such as fast geometry queries and stencil computations, the treatment of freshly cleared cells, and the coupling of the computational fluid dynamics solver with a linear structural finite element method. The current approach is validated for moving boundary problems with prescribed body motion and fully coupled fluid structure interaction problems in 2D and 3D. As part of the validation procedure, results from the second AIAA aeroelastic prediction workshop are also presented. The current paper is regarded as a proof of concept study, while more advanced methods for fluid structure interaction are currently being investigated, such as geometric and material nonlinearities, and advanced coupling approaches.

A New Continent of Ideas

NASA Technical Reports Server (NTRS)

1990-01-01

While a new technology called 'virtual reality' is still at the 'ground floor' level, one of its basic components, 3D computer graphics is already in wide commercial use and expanding. Other components that permit a human operator to 'virtually' explore an artificial environment and to interact with it are being demonstrated routinely at Ames and elsewhere. Virtual reality might be defined as an environment capable of being virtually entered - telepresence, it is called - or interacted with by a human. The Virtual Interface Environment Workstation (VIEW) is a head-mounted stereoscopic display system in which the display may be an artificial computer-generated environment or a real environment relayed from remote video cameras. Operator can 'step into' this environment and interact with it. The DataGlove has a series of fiber optic cables and sensors that detect any movement of the wearer's fingers and transmit the information to a host computer; a computer generated image of the hand will move exactly as the operator is moving his gloved hand. With appropriate software, the operator can use the glove to interact with the computer scene by grasping an object. The DataSuit is a sensor equipped full body garment that greatly increases the sphere of performance for virtual reality simulations.

Exploring the Early Universe on Mobile Devices

NASA Astrophysics Data System (ADS)

Kocevski, Dale; McGrath, E. J.; CANDELS Collaboration

2014-01-01

The widespread adoption of smart phones and tablet computers has the potential to revolutionize the way in which educational material is shared with the general public. As part of the outreach effort for the CANDELS survey, we have developed a free interactive astronomy education application named Hubble Universe for iPad and iPhone devices. The application focuses on extragalactic science topics related to the CANDELS legacy survey, which is documenting galaxy evolution in the early universe. I will provide an overview of the application, which contains a wide range of interactive content, including 3D models of astrophysical phenomenon, informative diagrams and computer simulations. I will discuss how the application can be used to enhance classroom learning both by providing a database of interactive media and by encouraging students to explore astronomical topics away from traditional settings like the classroom or the desktop computer.

Far-Field Turbulent Vortex-Wake/Exhaust Plume Interaction for Subsonic and HSCT Airplanes

NASA Technical Reports Server (NTRS)

Kandil, Osama A.; Adam, Ihab; Wong, Tin-Chee

1996-01-01

Computational study of the far-field turbulent vortex-wake/exhaust plume interaction for subsonic and high speed civil transport (HSCT) airplanes is carried out. The Reynolds-averaged Navier-Stokes (NS) equations are solved using the implicit, upwind, Roe-flux-differencing, finite-volume scheme. The two-equation shear stress transport model of Menter is implemented with the NS solver for turbulent-flow calculation. For the far-field study, the computations of vortex-wake interaction with the exhaust plume of a single engine of a Boeing 727 wing in a holding condition and two engines of an HSCT in a cruise condition are carried out using overlapping zonal method for several miles downstream. These results are obtained using the computer code FTNS3D. The results of the subsonic flow of this code are compared with those of a parabolized NS solver known as the UNIWAKE code.

Chemical Structure-Biological Activity Models for Pharmacophores’ 3D-Interactions

PubMed Central

Putz, Mihai V.; Duda-Seiman, Corina; Duda-Seiman, Daniel; Putz, Ana-Maria; Alexandrescu, Iulia; Mernea, Maria; Avram, Speranta

2016-01-01

Within medicinal chemistry nowadays, the so-called pharmaco-dynamics seeks for qualitative (for understanding) and quantitative (for predicting) mechanisms/models by which given chemical structure or series of congeners actively act on biological sites either by focused interaction/therapy or by diffuse/hazardous influence. To this aim, the present review exposes three of the fertile directions in approaching the biological activity by chemical structural causes: the special computing trace of the algebraic structure-activity relationship (SPECTRAL-SAR) offering the full analytical counterpart for multi-variate computational regression, the minimal topological difference (MTD) as the revived precursor for comparative molecular field analyses (CoMFA) and comparative molecular similarity indices analysis (CoMSIA); all of these methods and algorithms were presented, discussed and exemplified on relevant chemical medicinal systems as proton pump inhibitors belonging to the 4-indolyl,2-guanidinothiazole class of derivatives blocking the acid secretion from parietal cells in the stomach, the 1-[(2-hydroxyethoxy)-methyl]-6-(phenylthio)thymine congeners’ (HEPT ligands) antiviral activity against Human Immunodeficiency Virus of first type (HIV-1) and new pharmacophores in treating severe genetic disorders (like depression and psychosis), respectively, all involving 3D pharmacophore interactions. PMID:27399692

Dynamic concision for three-dimensional reconstruction of human organ built with virtual reality modelling language (VRML).

PubMed

Yu, Zheng-yang; Zheng, Shu-sen; Chen, Lei-ting; He, Xiao-qian; Wang, Jian-jun

2005-07-01

This research studies the process of 3D reconstruction and dynamic concision based on 2D medical digital images using virtual reality modelling language (VRML) and JavaScript language, with a focus on how to realize the dynamic concision of 3D medical model with script node and sensor node in VRML. The 3D reconstruction and concision of body internal organs can be built with such high quality that they are better than those obtained from the traditional methods. With the function of dynamic concision, the VRML browser can offer better windows for man-computer interaction in real-time environment than ever before. 3D reconstruction and dynamic concision with VRML can be used to meet the requirement for the medical observation of 3D reconstruction and have a promising prospect in the fields of medical imaging.

Dynamic concision for three-dimensional reconstruction of human organ built with virtual reality modelling language (VRML)*

PubMed Central

Yu, Zheng-yang; Zheng, Shu-sen; Chen, Lei-ting; He, Xiao-qian; Wang, Jian-jun

2005-01-01

This research studies the process of 3D reconstruction and dynamic concision based on 2D medical digital images using virtual reality modelling language (VRML) and JavaScript language, with a focus on how to realize the dynamic concision of 3D medical model with script node and sensor node in VRML. The 3D reconstruction and concision of body internal organs can be built with such high quality that they are better than those obtained from the traditional methods. With the function of dynamic concision, the VRML browser can offer better windows for man-computer interaction in real-time environment than ever before. 3D reconstruction and dynamic concision with VRML can be used to meet the requirement for the medical observation of 3D reconstruction and have a promising prospect in the fields of medical imaging. PMID:15973760

Advanced 3-dimensional planning in neurosurgery.

PubMed

Ferroli, Paolo; Tringali, Giovanni; Acerbi, Francesco; Schiariti, Marco; Broggi, Morgan; Aquino, Domenico; Broggi, Giovanni

2013-01-01

During the past decades, medical applications of virtual reality technology have been developing rapidly, ranging from a research curiosity to a commercially and clinically important area of medical informatics and technology. With the aid of new technologies, the user is able to process large amounts of data sets to create accurate and almost realistic reconstructions of anatomic structures and related pathologies. As a result, a 3-diensional (3-D) representation is obtained, and surgeons can explore the brain for planning or training. Further improvement such as a feedback system increases the interaction between users and models by creating a virtual environment. Its use for advanced 3-D planning in neurosurgery is described. Different systems of medical image volume rendering have been used and analyzed for advanced 3-D planning: 1 is a commercial "ready-to-go" system (Dextroscope, Bracco, Volume Interaction, Singapore), whereas the others are open-source-based software (3-D Slicer, FSL, and FreesSurfer). Different neurosurgeons at our institution experienced how advanced 3-D planning before surgery allowed them to facilitate and increase their understanding of the complex anatomic and pathological relationships of the lesion. They all agreed that the preoperative experience of virtually planning the approach was helpful during the operative procedure. Virtual reality for advanced 3-D planning in neurosurgery has achieved considerable realism as a result of the available processing power of modern computers. Although it has been found useful to facilitate the understanding of complex anatomic relationships, further effort is needed to increase the quality of the interaction between the user and the model.

Graphics and Flow Visualization of Computer Generated Flow Fields

NASA Technical Reports Server (NTRS)

Kathong, M.; Tiwari, S. N.

1987-01-01

Flow field variables are visualized using color representations described on surfaces that are interpolated from computational grids and transformed to digital images. Techniques for displaying two and three dimensional flow field solutions are addressed. The transformations and the use of an interactive graphics program for CFD flow field solutions, called PLOT3D, which runs on the color graphics IRIS workstation are described. An overview of the IRIS workstation is also described.

Density-functional approaches to noncovalent interactions: a comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals.

PubMed

Burns, Lori A; Vázquez-Mayagoitia, Alvaro; Sumpter, Bobby G; Sherrill, C David

2011-02-28

A systematic study of techniques for treating noncovalent interactions within the computationally efficient density functional theory (DFT) framework is presented through comparison to benchmark-quality evaluations of binding strength compiled for molecular complexes of diverse size and nature. In particular, the efficacy of functionals deliberately crafted to encompass long-range forces, a posteriori DFT+dispersion corrections (DFT-D2 and DFT-D3), and exchange-hole dipole moment (XDM) theory is assessed against a large collection (469 energy points) of reference interaction energies at the CCSD(T) level of theory extrapolated to the estimated complete basis set limit. The established S22 [revised in J. Chem. Phys. 132, 144104 (2010)] and JSCH test sets of minimum-energy structures, as well as collections of dispersion-bound (NBC10) and hydrogen-bonded (HBC6) dissociation curves and a pairwise decomposition of a protein-ligand reaction site (HSG), comprise the chemical systems for this work. From evaluations of accuracy, consistency, and efficiency for PBE-D, BP86-D, B97-D, PBE0-D, B3LYP-D, B970-D, M05-2X, M06-2X, ωB97X-D, B2PLYP-D, XYG3, and B3LYP-XDM methodologies, it is concluded that distinct, often contrasting, groups of these elicit the best performance within the accessible double-ζ or robust triple-ζ basis set regimes and among hydrogen-bonded or dispersion-dominated complexes. For overall results, M05-2X, B97-D3, and B970-D2 yield superior values in conjunction with aug-cc-pVDZ, for a mean absolute deviation of 0.41 - 0.49 kcal/mol, and B3LYP-D3, B97-D3, ωB97X-D, and B2PLYP-D3 dominate with aug-cc-pVTZ, affording, together with XYG3/6-311+G(3df,2p), a mean absolute deviation of 0.33 - 0.38 kcal/mol.

Molecular modeling of biomolecules by paramagnetic NMR and computational hybrid methods.

PubMed

Pilla, Kala Bharath; Gaalswyk, Kari; MacCallum, Justin L

2017-11-01

The 3D atomic structures of biomolecules and their complexes are key to our understanding of biomolecular function, recognition, and mechanism. However, it is often difficult to obtain structures, particularly for systems that are complex, dynamic, disordered, or exist in environments like cell membranes. In such cases sparse data from a variety of paramagnetic NMR experiments offers one possible source of structural information. These restraints can be incorporated in computer modeling algorithms that can accurately translate the sparse experimental data into full 3D atomic structures. In this review, we discuss various types of paramagnetic NMR/computational hybrid modeling techniques that can be applied to successful modeling of not only the atomic structure of proteins but also their interacting partners. This article is part of a Special Issue entitled: Biophysics in Canada, edited by Lewis Kay, John Baenziger, Albert Berghuis and Peter Tieleman. Copyright © 2017 Elsevier B.V. All rights reserved.

TADS: A CFD-based turbomachinery and analysis design system with GUI. Volume 2: User's manual

NASA Technical Reports Server (NTRS)

Myers, R. A.; Topp, D. A.; Delaney, R. A.

1995-01-01

The primary objective of this study was the development of a computational fluid dynamics (CFD) based turbomachinery airfoil analysis and design system, controlled by a graphical user interface (GUI). The computer codes resulting from this effort are referred to as the Turbomachinery Analysis and Design System (TADS). This document is intended to serve as a user's manual for the computer programs which comprise the TADS system. TADS couples a throughflow solver (ADPAC) with a quasi-3D blade-to-blade solver (RVCQ3D) in an interactive package. Throughflow analysis capability was developed in ADPAC through the addition of blade force and blockage terms to the governing equations. A GUI was developed to simplify user input and automate the many tasks required to perform turbomachinery analysis and design. The coupling of various programs was done in a way that alternative solvers or grid generators could be easily incorporated into the TADS framework.

Development of the US3D Code for Advanced Compressible and Reacting Flow Simulations

NASA Technical Reports Server (NTRS)

Candler, Graham V.; Johnson, Heath B.; Nompelis, Ioannis; Subbareddy, Pramod K.; Drayna, Travis W.; Gidzak, Vladimyr; Barnhardt, Michael D.

2015-01-01

Aerothermodynamics and hypersonic flows involve complex multi-disciplinary physics, including finite-rate gas-phase kinetics, finite-rate internal energy relaxation, gas-surface interactions with finite-rate oxidation and sublimation, transition to turbulence, large-scale unsteadiness, shock-boundary layer interactions, fluid-structure interactions, and thermal protection system ablation and thermal response. Many of the flows have a large range of length and time scales, requiring large computational grids, implicit time integration, and large solution run times. The University of Minnesota NASA US3D code was designed for the simulation of these complex, highly-coupled flows. It has many of the features of the well-established DPLR code, but uses unstructured grids and has many advanced numerical capabilities and physical models for multi-physics problems. The main capabilities of the code are described, the physical modeling approaches are discussed, the different types of numerical flux functions and time integration approaches are outlined, and the parallelization strategy is overviewed. Comparisons between US3D and the NASA DPLR code are presented, and several advanced simulations are presented to illustrate some of novel features of the code.

Numerical study of transient evolution of lifted jet flames: partially premixed flame propagation and influence of physical dimensions

NASA Astrophysics Data System (ADS)

Chen, Zhi; Ruan, Shaohong; Swaminathan, Nedunchezhian

2016-07-01

Three-dimensional (3D) unsteady Reynolds-averaged Navier-Stokes simulations of a spark-ignited turbulent methane/air jet flame evolving from ignition to stabilisation are conducted for different jet velocities. A partially premixed combustion model is used involving a correlated joint probability density function and both premixed and non-premixed combustion mode contributions. The 3D simulation results for the temporal evolution of the flame's leading edge are compared with previous two-dimensional (2D) results and experimental data. The comparison shows that the final stabilised flame lift-off height is well predicted by both 2D and 3D computations. However, the transient evolution of the flame's leading edge computed from 3D simulation agrees reasonably well with experiment, whereas evident discrepancies were found in the previous 2D study. This difference suggests that the third physical dimension plays an important role during the flame transient evolution process. The flame brush's leading edge displacement speed resulting from reaction, normal and tangential diffusion processes are studied at different typical stages after ignition in order to understand the effect of the third physical dimension further. Substantial differences are found for the reaction and normal diffusion components between 2D and 3D simulations especially in the initial propagation stage. The evolution of reaction progress variable scalar gradients and its interaction with the flow and mixing field in the 3D physical space have an important effect on the flame's leading edge propagation.

Semi-automatic central-chest lymph-node definition from 3D MDCT images

NASA Astrophysics Data System (ADS)

Lu, Kongkuo; Higgins, William E.

2010-03-01

Central-chest lymph nodes play a vital role in lung-cancer staging. The three-dimensional (3D) definition of lymph nodes from multidetector computed-tomography (MDCT) images, however, remains an open problem. This is because of the limitations in the MDCT imaging of soft-tissue structures and the complicated phenomena that influence the appearance of a lymph node in an MDCT image. In the past, we have made significant efforts toward developing (1) live-wire-based segmentation methods for defining 2D and 3D chest structures and (2) a computer-based system for automatic definition and interactive visualization of the Mountain central-chest lymph-node stations. Based on these works, we propose new single-click and single-section live-wire methods for segmenting central-chest lymph nodes. The single-click live wire only requires the user to select an object pixel on one 2D MDCT section and is designed for typical lymph nodes. The single-section live wire requires the user to process one selected 2D section using standard 2D live wire, but it is more robust. We applied these methods to the segmentation of 20 lymph nodes from two human MDCT chest scans (10 per scan) drawn from our ground-truth database. The single-click live wire segmented 75% of the selected nodes successfully and reproducibly, while the success rate for the single-section live wire was 85%. We are able to segment the remaining nodes, using our previously derived (but more interaction intense) 2D live-wire method incorporated in our lymph-node analysis system. Both proposed methods are reliable and applicable to a wide range of pulmonary lymph nodes.

X-ray computed tomography uncovers root-root interactions: quantifying spatial relationships between interacting root systems in three dimensions.

PubMed

Paya, Alexander M; Silverberg, Jesse L; Padgett, Jennifer; Bauerle, Taryn L

2015-01-01

Research in the field of plant biology has recently demonstrated that inter- and intra-specific interactions belowground can dramatically alter root growth. Our aim was to answer questions related to the effect of inter- vs. intra-specific interactions on the growth and utilization of undisturbed space by fine roots within three dimensions (3D) using micro X-ray computed tomography. To achieve this, Populus tremuloides (quaking aspen) and Picea mariana (black spruce) seedlings were planted into containers as either solitary individuals, or inter-/intra-specific pairs, allowed to grow for 2 months, and 3D metrics developed in order to quantify their use of belowground space. In both aspen and spruce, inter-specific root interactions produced a shift in the vertical distribution of the root system volume, and deepened the average position of root tips when compared to intra-specifically growing seedlings. Inter-specific interactions also increased the minimum distance between root tips belonging to the same root system. There was no effect of belowground interactions on the radial distribution of roots, or the directionality of lateral root growth for either species. In conclusion, we found that significant differences were observed more often when comparing controls (solitary individuals) and paired seedlings (inter- or intra-specific), than when comparing inter- and intra-specifically growing seedlings. This would indicate that competition between neighboring seedlings was more responsible for shifting fine root growth in both species than was neighbor identity. However, significant inter- vs. intra-specific differences were observed, which further emphasizes the importance of biological interactions in competition studies.

MorphoGraphX: A platform for quantifying morphogenesis in 4D

PubMed Central

Barbier de Reuille, Pierre; Routier-Kierzkowska, Anne-Lise; Kierzkowski, Daniel; Bassel, George W; Schüpbach, Thierry; Tauriello, Gerardo; Bajpai, Namrata; Strauss, Sören; Weber, Alain; Kiss, Annamaria; Burian, Agata; Hofhuis, Hugo; Sapala, Aleksandra; Lipowczan, Marcin; Heimlicher, Maria B; Robinson, Sarah; Bayer, Emmanuelle M; Basler, Konrad; Koumoutsakos, Petros; Roeder, Adrienne HK; Aegerter-Wilmsen, Tinri; Nakayama, Naomi; Tsiantis, Miltos; Hay, Angela; Kwiatkowska, Dorota; Xenarios, Ioannis; Kuhlemeier, Cris; Smith, Richard S

2015-01-01

Morphogenesis emerges from complex multiscale interactions between genetic and mechanical processes. To understand these processes, the evolution of cell shape, proliferation and gene expression must be quantified. This quantification is usually performed either in full 3D, which is computationally expensive and technically challenging, or on 2D planar projections, which introduces geometrical artifacts on highly curved organs. Here we present MorphoGraphX (www.MorphoGraphX.org), a software that bridges this gap by working directly with curved surface images extracted from 3D data. In addition to traditional 3D image analysis, we have developed algorithms to operate on curved surfaces, such as cell segmentation, lineage tracking and fluorescence signal quantification. The software's modular design makes it easy to include existing libraries, or to implement new algorithms. Cell geometries extracted with MorphoGraphX can be exported and used as templates for simulation models, providing a powerful platform to investigate the interactions between shape, genes and growth. DOI: http://dx.doi.org/10.7554/eLife.05864.001 PMID:25946108

Efficient Radiative Transfer for Dynamically Evolving Stratified Atmospheres

NASA Astrophysics Data System (ADS)

Judge, Philip G.

2017-12-01

We present a fast multi-level and multi-atom non-local thermodynamic equilibrium radiative transfer method for dynamically evolving stratified atmospheres, such as the solar atmosphere. The preconditioning method of Rybicki & Hummer (RH92) is adopted. But, pressed for the need of speed and stability, a “second-order escape probability” scheme is implemented within the framework of the RH92 method, in which frequency- and angle-integrals are carried out analytically. While minimizing the computational work needed, this comes at the expense of numerical accuracy. The iteration scheme is local, the formal solutions for the intensities are the only non-local component. At present the methods have been coded for vertical transport, applicable to atmospheres that are highly stratified. The probabilistic method seems adequately fast, stable, and sufficiently accurate for exploring dynamical interactions between the evolving MHD atmosphere and radiation using current computer hardware. Current 2D and 3D dynamics codes do not include this interaction as consistently as the current method does. The solutions generated may ultimately serve as initial conditions for dynamical calculations including full 3D radiative transfer. The National Center for Atmospheric Research is sponsored by the National Science Foundation.

Evaluating the morphology of the left atrial appendage by a transesophageal echocardiographic 3-dimensional printed model

PubMed Central

Song, Hongning; Zhou, Qing; Zhang, Lan; Deng, Qing; Wang, Yijia; Hu, Bo; Tan, Tuantuan; Chen, Jinling; Pan, Yiteng; He, Fazhi

2017-01-01

Abstract The novel 3-dimensional printing (3DP) technique has shown its ability to assist personalized cardiac intervention therapy. This study aimed to determine the feasibility of 3D-printed left atrial appendage (LAA) models based on 3D transesophageal echocardiography (3D TEE) data and their application value in treating LAA occlusions. Eighteen patients with transcatheter LAA occlusion, and preprocedure 3D TEE and cardiac computed tomography were enrolled. 3D TEE volumetric data of the LAA were acquired and postprocessed for 3DP. Two types of 3D models of the LAA (ie, hard chamber model and flexible wall model) were printed by a 3D printer. The morphological classification and lobe identification of the LAA were assessed by the 3D chamber model, and LAA dimensions were measured via the 3D wall model. Additionally, a simulation operative rehearsal was performed on the 3D models in cases of challenging LAA morphology for the purpose of understanding the interactions between the device and the model. Three-dimensional TEE volumetric data of the LAA were successfully reprocessed and printed as 3D LAA chamber models and 3D LAA wall models in all patients. The consistency of the morphological classifications of the LAA based on 3D models and cardiac computed tomography was 0.92 (P < .01). The differences between the LAA ostium dimensions and depth measured using the 3D models were not significant from those measured on 3D TEE (P > .05). A simulation occlusion was successfully performed on the 3D model of the 2 challenging cases and compared with the real procedure. The echocardiographic 3DP technique is feasible and accurate in reflecting the spatial morphology of the LAA, which may be promising for the personalized planning of transcatheter LAA occlusion. PMID:28930824

The NIH 3D Print Exchange: A Public Resource for Bioscientific and Biomedical 3D Prints.

PubMed

Coakley, Meghan F; Hurt, Darrell E; Weber, Nick; Mtingwa, Makazi; Fincher, Erin C; Alekseyev, Vsevelod; Chen, David T; Yun, Alvin; Gizaw, Metasebia; Swan, Jeremy; Yoo, Terry S; Huyen, Yentram

2014-09-01

The National Institutes of Health (NIH) has launched the NIH 3D Print Exchange, an online portal for discovering and creating bioscientifically relevant 3D models suitable for 3D printing, to provide both researchers and educators with a trusted source to discover accurate and informative models. There are a number of online resources for 3D prints, but there is a paucity of scientific models, and the expertise required to generate and validate such models remains a barrier. The NIH 3D Print Exchange fills this gap by providing novel, web-based tools that empower users with the ability to create ready-to-print 3D files from molecular structure data, microscopy image stacks, and computed tomography scan data. The NIH 3D Print Exchange facilitates open data sharing in a community-driven environment, and also includes various interactive features, as well as information and tutorials on 3D modeling software. As the first government-sponsored website dedicated to 3D printing, the NIH 3D Print Exchange is an important step forward to bringing 3D printing to the mainstream for scientific research and education.

User-Appropriate Viewer for High Resolution Interactive Engagement with 3d Digital Cultural Artefacts

NASA Astrophysics Data System (ADS)

Gillespie, D.; La Pensée, A.; Cooper, M.

2013-07-01

Three dimensional (3D) laser scanning is an important documentation technique for cultural heritage. This technology has been adopted from the engineering and aeronautical industry and is an invaluable tool for the documentation of objects within museum collections (La Pensée, 2008). The datasets created via close range laser scanning are extremely accurate and the created 3D dataset allows for a more detailed analysis in comparison to other documentation technologies such as photography. The dataset can be used for a range of different applications including: documentation; archiving; surface monitoring; replication; gallery interactives; educational sessions; conservation and visualization. However, the novel nature of a 3D dataset is presenting a rather unique challenge with respect to its sharing and dissemination. This is in part due to the need for specialised 3D software and a supported graphics card to display high resolution 3D models. This can be detrimental to one of the main goals of cultural institutions, which is to share knowledge and enable activities such as research, education and entertainment. This has limited the presentation of 3D models of cultural heritage objects to mainly either images or videos. Yet with recent developments in computer graphics, increased internet speed and emerging technologies such as Adobe's Stage 3D (Adobe, 2013) and WebGL (Khronos, 2013), it is now possible to share a dataset directly within a webpage. This allows website visitors to interact with the 3D dataset allowing them to explore every angle of the object, gaining an insight into its shape and nature. This can be very important considering that it is difficult to offer the same level of understanding of the object through the use of traditional mediums such as photographs and videos. Yet this presents a range of problems: this is a very novel experience and very few people have engaged with 3D objects outside of 3D software packages or games. This paper presents results of research that aims to provide a methodology for museums and cultural institutions for prototyping a 3D viewer within a webpage, thereby not only allowing institutions to promote their collections via the internet but also providing a tool for users to engage in a meaningful way with cultural heritage datasets. The design process encompasses evaluation as the central part of the design methodology; focusing on how slight changes to navigation, object engagement and aesthetic appearance can influence the user's experience. The prototype used in this paper, was created using WebGL with the Three.Js (Three.JS, 2013) library and datasets were loaded as the OpenCTM (Geelnard, 2010) file format. The overall design is centred on creating an easy-tolearn interface allowing non-skilled users to interact with the datasets, and also providing tools allowing skilled users to discover more about the cultural heritage object. User testing was carried out, allowing users to interact with 3D datasets within the interactive viewer. The results are analysed and the insights learned are discussed in relation to an interface designed to interact with 3D content. The results will lead to the design of interfaces for interacting with 3D objects, which allow for both skilled and non skilled users to engage with 3D cultural heritage objects in a meaningful way.

Electron density determination and bonding in tetragonal binary intermetallics by convergent beam electron diffraction

NASA Astrophysics Data System (ADS)

Sang, Xiahan

Intermetallics offer unique property combinations often superior to those of more conventional solid solution alloys of identical composition. Understanding of bonding in intermetallics would greatly accelerate development of intermetallics for advanced and high performance engineering applications. Tetragonal intermetallics L10 ordered TiAl, FePd and FePt are used as model systems to experimentally measure their electron densities using quantitative convergent beam electron diffraction (QCBED) method and then compare details of the 3d-4d (FePd) and 3d-5d (FePt) electron interactions to elucidate their role on properties of the respective ferromagnetic L10-ordered intermetallics FePd and FePt. A new multi-beam off-zone axis condition QCBED method has been developed to increase sensitivity of CBED patterns to change of structure factors and the anisotropic Debye-Waller (DW) factors. Unprecedented accuracy and precision in structure and DW factor measurements has been achieved by acquiring CBED patterns using beam-sample geometry that ensures strong dynamical interaction between the fast electrons and the periodic potential in the crystalline samples. This experimental method has been successfully applied to diamond cubic Si, and chemically ordered B2 cubic NiAl, tetragonal L10 ordered TiAl and FePd. The accurate and precise experimental DW and structure factors for L10 TiAl and FePd allow direct evaluation of computer calculations using the current state of the art density functional theory (DFT) based electron structure modeling. The experimental electron density difference map of L1 0 TiAl shows that the DFT calculations describe bonding to a sufficient accuracy for s- and p- electrons interaction, e. g., the Al-layer. However, it indicate significant quantitative differences to the experimental measurements for the 3d-3d interactions of the Ti atoms, e.g. in the Ti layers. The DFT calculations for L10 FePd also show that the current DFT approximations insufficiently describe the interaction between Fe-Fe (3d-3d), Fe-Pd (3d-4d) and Pd-Pd (4d-4d) electrons, which indicates the necessity to evaluate applicability of different DFT approximations, and also provides experimental data for the development of new DFT approximation that better describes transition metal based intermetallic systems.

Precise photorealistic visualization for restoration of historic buildings based on tacheometry data

NASA Astrophysics Data System (ADS)

Ragia, Lemonia; Sarri, Froso; Mania, Katerina

2018-03-01

This paper puts forward a 3D reconstruction methodology applied to the restoration of historic buildings taking advantage of the speed, range and accuracy of a total geodetic station. The measurements representing geo-referenced points produced an interactive and photorealistic geometric mesh of a monument named `Neoria.' `Neoria' is a Venetian building located by the old harbor at Chania, Crete, Greece. The integration of tacheometry acquisition and computer graphics puts forward a novel integrated software framework for the accurate 3D reconstruction of a historical building. The main technical challenge of this work was the production of a precise 3D mesh based on a sufficient number of tacheometry measurements acquired fast and at low cost, employing a combination of surface reconstruction and processing methods. A fully interactive application based on game engine technologies was developed. The user can visualize and walk through the monument and the area around it as well as photorealistically view it at different times of day and night. Advanced interactive functionalities are offered to the user in relation to identifying restoration areas and visualizing the outcome of such works. The user could visualize the coordinates of the points measured, calculate distances and navigate through the complete 3D mesh of the monument. The geographical data are stored in a database connected with the application. Features referencing and associating the database with the monument are developed. The goal was to utilize a small number of acquired data points and present a fully interactive visualization of a geo-referenced 3D model.

Precise photorealistic visualization for restoration of historic buildings based on tacheometry data

NASA Astrophysics Data System (ADS)

Ragia, Lemonia; Sarri, Froso; Mania, Katerina

2018-04-01

This paper puts forward a 3D reconstruction methodology applied to the restoration of historic buildings taking advantage of the speed, range and accuracy of a total geodetic station. The measurements representing geo-referenced points produced an interactive and photorealistic geometric mesh of a monument named `Neoria.' `Neoria' is a Venetian building located by the old harbor at Chania, Crete, Greece. The integration of tacheometry acquisition and computer graphics puts forward a novel integrated software framework for the accurate 3D reconstruction of a historical building. The main technical challenge of this work was the production of a precise 3D mesh based on a sufficient number of tacheometry measurements acquired fast and at low cost, employing a combination of surface reconstruction and processing methods. A fully interactive application based on game engine technologies was developed. The user can visualize and walk through the monument and the area around it as well as photorealistically view it at different times of day and night. Advanced interactive functionalities are offered to the user in relation to identifying restoration areas and visualizing the outcome of such works. The user could visualize the coordinates of the points measured, calculate distances and navigate through the complete 3D mesh of the monument. The geographical data are stored in a database connected with the application. Features referencing and associating the database with the monument are developed. The goal was to utilize a small number of acquired data points and present a fully interactive visualization of a geo-referenced 3D model.

3D finite element models of shoulder muscles for computing lines of actions and moment arms.

PubMed

Webb, Joshua D; Blemker, Silvia S; Delp, Scott L

2014-01-01

Accurate representation of musculoskeletal geometry is needed to characterise the function of shoulder muscles. Previous models of shoulder muscles have represented muscle geometry as a collection of line segments, making it difficult to account for the large attachment areas, muscle-muscle interactions and complex muscle fibre trajectories typical of shoulder muscles. To better represent shoulder muscle geometry, we developed 3D finite element models of the deltoid and rotator cuff muscles and used the models to examine muscle function. Muscle fibre paths within the muscles were approximated, and moment arms were calculated for two motions: thoracohumeral abduction and internal/external rotation. We found that muscle fibre moment arms varied substantially across each muscle. For example, supraspinatus is considered a weak external rotator, but the 3D model of supraspinatus showed that the anterior fibres provide substantial internal rotation while the posterior fibres act as external rotators. Including the effects of large attachment regions and 3D mechanical interactions of muscle fibres constrains muscle motion, generates more realistic muscle paths and allows deeper analysis of shoulder muscle function.

A three-dimensional virtual environment for modeling mechanical cardiopulmonary interactions.

PubMed

Kaye, J M; Primiano, F P; Metaxas, D N

1998-06-01

We have developed a real-time computer system for modeling mechanical physiological behavior in an interactive, 3-D virtual environment. Such an environment can be used to facilitate exploration of cardiopulmonary physiology, particularly in situations that are difficult to reproduce clinically. We integrate 3-D deformable body dynamics with new, formal models of (scalar) cardiorespiratory physiology, associating the scalar physiological variables and parameters with the corresponding 3-D anatomy. Our framework enables us to drive a high-dimensional system (the 3-D anatomical models) from one with fewer parameters (the scalar physiological models) because of the nature of the domain and our intended application. Our approach is amenable to modeling patient-specific circumstances in two ways. First, using CT scan data, we apply semi-automatic methods for extracting and reconstructing the anatomy to use in our simulations. Second, our scalar physiological models are defined in terms of clinically measurable, patient-specific parameters. This paper describes our approach, problems we have encountered and a sample of results showing normal breathing and acute effects of pneumothoraces.

Research on Visualization of Ground Laser Radar Data Based on Osg

NASA Astrophysics Data System (ADS)

Huang, H.; Hu, C.; Zhang, F.; Xue, H.

2018-04-01

Three-dimensional (3D) laser scanning is a new advanced technology integrating light, machine, electricity, and computer technologies. It can conduct 3D scanning to the whole shape and form of space objects with high precision. With this technology, you can directly collect the point cloud data of a ground object and create the structure of it for rendering. People use excellent 3D rendering engine to optimize and display the 3D model in order to meet the higher requirements of real time realism rendering and the complexity of the scene. OpenSceneGraph (OSG) is an open source 3D graphics engine. Compared with the current mainstream 3D rendering engine, OSG is practical, economical, and easy to expand. Therefore, OSG is widely used in the fields of virtual simulation, virtual reality, science and engineering visualization. In this paper, a dynamic and interactive ground LiDAR data visualization platform is constructed based on the OSG and the cross-platform C++ application development framework Qt. In view of the point cloud data of .txt format and the triangulation network data file of .obj format, the functions of 3D laser point cloud and triangulation network data display are realized. It is proved by experiments that the platform is of strong practical value as it is easy to operate and provides good interaction.

Digital microfabrication of user-defined 3D microstructures in cell-laden hydrogels.

PubMed

Soman, Pranav; Chung, Peter H; Zhang, A Ping; Chen, Shaochen

2013-11-01

Complex 3D interfacial arrangements of cells are found in several in vivo biosystems such as blood vasculature, renal glomeruli, and intestinal villi. Current tissue engineering techniques fail to develop suitable 3D microenvironments to evaluate the concurrent effects of complex topography and cell encapsulation. There is a need to develop new fabrication approaches that control cell density and distribution within complex 3D features. In this work, we present a dynamic projection printing process that allows rapid construction of complex 3D structures using custom-defined computer-aided-design (CAD) files. Gelatin-methacrylate (GelMA) constructs featuring user-defined spiral, pyramid, flower, and dome micro-geometries were fabricated with and without encapsulated cells. Encapsulated cells demonstrate good cell viability across all geometries both on the scaffold surface and internal to the structures. Cells respond to geometric cues individually as well as collectively throughout the larger-scale patterns. Time-lapse observations also reveal the dynamic nature of mechanical interactions between cells and micro-geometry. When compared to conventional cell-seeding, cell encapsulation within complex 3D patterned scaffolds provides long-term control over proliferation, cell morphology, and geometric guidance. Overall, this biofabrication technique offers a flexible platform to evaluate cell interactions with complex 3D micro-features, with the ability to scale-up towards high-throughput screening platforms. © 2013 Wiley Periodicals, Inc.

Interactive brain shift compensation using GPU based programming

NASA Astrophysics Data System (ADS)

van der Steen, Sander; Noordmans, Herke Jan; Verdaasdonk, Rudolf

2009-02-01

Processing large images files or real-time video streams requires intense computational power. Driven by the gaming industry, the processing power of graphic process units (GPUs) has increased significantly. With the pixel shader model 4.0 the GPU can be used for image processing 10x faster than the CPU. Dedicated software was developed to deform 3D MR and CT image sets for real-time brain shift correction during navigated neurosurgery using landmarks or cortical surface traces defined by the navigation pointer. Feedback was given using orthogonal slices and an interactively raytraced 3D brain image. GPU based programming enables real-time processing of high definition image datasets and various applications can be developed in medicine, optics and image sciences.

Computational modeling of the neurovascular unit to predict microglia mediated effects on blood-brain barrier formation (WC10)

EPA Science Inventory

Development of the neurovascular unit (NVU) involves interactions between endothelial cells, pericytes, neuroprogenitor cells, and microglia. We constructed an in silico model of the developing neuroepithelium in CompuCell3D which recapitulated a suite of critical signaling pathw...

Mn@Si14+: a singlet fullerene-like endohedrally doped silicon cluster.

PubMed

Ngan, Vu Thi; Pierloot, Kristine; Nguyen, Minh Tho

2013-04-21

The electronic structure of Mn@Si14(+) is determined using DFT and CASPT2/CASSCF(14,15) computations with large basis sets. The endohedrally Mn-doped Si cationic cluster has a D3h fullerene-like structure featuring a closed-shell singlet ground state with a singlet-triplet gap of ~1 eV. A strong stabilizing interaction occurs between the 3d(Mn) and the 2D-shell(Si14) orbitals, and a large amount of charge is transferred from the Si14 cage to the Mn dopant. The 3d(Mn) orbitals are filled by encapsulation, and the magnetic moment of Mn is completely quenched. Full occupation of [2S, 2P, 2D] shell orbitals by 18 delocalized electrons confers the doped Mn@Si14(+) cluster a spherically aromatic character.

Open source 3D visualization and interaction dedicated to hydrological models

NASA Astrophysics Data System (ADS)

Richard, Julien; Giangola-Murzyn, Agathe; Gires, Auguste; Tchiguirinskaia, Ioulia; Schertzer, Daniel

2014-05-01

Climate change and surface urbanization strongly modify the hydrological cycle in urban areas, increasing the consequences of extreme events such as floods or draughts. These issues lead to the development of the Multi-Hydro model at the Ecole des Ponts ParisTech (A. Giangola-Murzyn et al., 2012). This fully distributed model allows to compute the hydrological response of urban and peri-urban areas. Unfortunately such models are seldom user friendly. Indeed generating the inputs before launching a new simulation is usually a tricky tasks, and understanding and interpreting the outputs remains specialist tasks not accessible to the wider public. The MH-AssimTool was developed to overcome these issues. To enable an easier and improved understanding of the model outputs, we decided to convert the raw output data (grids file in ascii format) to a 3D display. Some commercial paying models provide a 3D visualization. Because of the cost of their licenses, this kind of tools may not be accessible to the most concerned stakeholders. So, we are developing a new tool based on C++ for the computation, Qt for the graphic user interface, QGIS for the geographical side and OpenGL for the 3D display. All these languages and libraries are open source and multi-platform. We will discuss some preprocessing issues for the data conversion from 2.5D to 3D. Indeed, the GIS data, is considered as a 2.5D (e.i. 2D polygon + one height) and the its transform to 3D display implies a lot of algorithms. For example,to visualize in 3D one building, it is needed to have for each point the coordinates and the elevation according to the topography. Furthermore one have to create new points to represent the walls. Finally the interactions between the model and stakeholders through this new interface and how this helps converting a research tool into a an efficient operational decision tool will be discussed. This ongoing research on the improvement of the visualization methods is supported by the KIC-Climate Blue Green Dream project.

Enabling Real-Time Volume Rendering of Functional Magnetic Resonance Imaging on an iOS Device.

PubMed

Holub, Joseph; Winer, Eliot

2017-12-01

Powerful non-invasive imaging technologies like computed tomography (CT), ultrasound, and magnetic resonance imaging (MRI) are used daily by medical professionals to diagnose and treat patients. While 2D slice viewers have long been the standard, many tools allowing 3D representations of digital medical data are now available. The newest imaging advancement, functional MRI (fMRI) technology, has changed medical imaging from viewing static to dynamic physiology (4D) over time, particularly to study brain activity. Add this to the rapid adoption of mobile devices for everyday work and the need to visualize fMRI data on tablets or smartphones arises. However, there are few mobile tools available to visualize 3D MRI data, let alone 4D fMRI data. Building volume rendering tools on mobile devices to visualize 3D and 4D medical data is challenging given the limited computational power of the devices. This paper describes research that explored the feasibility of performing real-time 3D and 4D volume raycasting on a tablet device. The prototype application was tested on a 9.7" iPad Pro using two different fMRI datasets of brain activity. The results show that mobile raycasting is able to achieve between 20 and 40 frames per second for traditional 3D datasets, depending on the sampling interval, and up to 9 frames per second for 4D data. While the prototype application did not always achieve true real-time interaction, these results clearly demonstrated that visualizing 3D and 4D digital medical data is feasible with a properly constructed software framework.

3D Surgical Simulation

PubMed Central

Cevidanes, Lucia; Tucker, Scott; Styner, Martin; Kim, Hyungmin; Chapuis, Jonas; Reyes, Mauricio; Proffit, William; Turvey, Timothy; Jaskolka, Michael

2009-01-01

This paper discusses the development of methods for computer-aided jaw surgery. Computer-aided jaw surgery allows us to incorporate the high level of precision necessary for transferring virtual plans into the operating room. We also present a complete computer-aided surgery (CAS) system developed in close collaboration with surgeons. Surgery planning and simulation include construction of 3D surface models from Cone-beam CT (CBCT), dynamic cephalometry, semi-automatic mirroring, interactive cutting of bone and bony segment repositioning. A virtual setup can be used to manufacture positioning splints for intra-operative guidance. The system provides further intra-operative assistance with the help of a computer display showing jaw positions and 3D positioning guides updated in real-time during the surgical procedure. The CAS system aids in dealing with complex cases with benefits for the patient, with surgical practice, and for orthodontic finishing. Advanced software tools for diagnosis and treatment planning allow preparation of detailed operative plans, osteotomy repositioning, bone reconstructions, surgical resident training and assessing the difficulties of the surgical procedures prior to the surgery. CAS has the potential to make the elaboration of the surgical plan a more flexible process, increase the level of detail and accuracy of the plan, yield higher operative precision and control, and enhance documentation of cases. Supported by NIDCR DE017727, and DE018962 PMID:20816308

FastScript3D - A Companion to Java 3D

NASA Technical Reports Server (NTRS)

Koenig, Patti

2005-01-01

FastScript3D is a computer program, written in the Java 3D(TM) programming language, that establishes an alternative language that helps users who lack expertise in Java 3D to use Java 3D for constructing three-dimensional (3D)-appearing graphics. The FastScript3D language provides a set of simple, intuitive, one-line text-string commands for creating, controlling, and animating 3D models. The first word in a string is the name of a command; the rest of the string contains the data arguments for the command. The commands can also be used as an aid to learning Java 3D. Developers can extend the language by adding custom text-string commands. The commands can define new 3D objects or load representations of 3D objects from files in formats compatible with such other software systems as X3D. The text strings can be easily integrated into other languages. FastScript3D facilitates communication between scripting languages [which enable programming of hyper-text markup language (HTML) documents to interact with users] and Java 3D. The FastScript3D language can be extended and customized on both the scripting side and the Java 3D side.

Seamless 3D interaction for virtual tables, projection planes, and CAVEs

NASA Astrophysics Data System (ADS)

Encarnacao, L. M.; Bimber, Oliver; Schmalstieg, Dieter; Barton, Robert J., III

2000-08-01

The Virtual Table presents stereoscopic graphics to a user in a workbench-like setting. This device shares with other large- screen display technologies (such as data walls and surround- screen projection systems) the lack of human-centered unencumbered user interfaces and 3D interaction technologies. Such shortcomings present severe limitations to the application of virtual reality (VR) technology to time- critical applications as well as employment scenarios that involve heterogeneous groups of end-users without high levels of computer familiarity and expertise. Traditionally such employment scenarios are common in planning-related application areas such as mission rehearsal and command and control. For these applications, a high grade of flexibility with respect to the system requirements (display and I/O devices) as well as to the ability to seamlessly and intuitively switch between different interaction modalities and interaction are sought. Conventional VR techniques may be insufficient to meet this challenge. This paper presents novel approaches for human-centered interfaces to Virtual Environments focusing on the Virtual Table visual input device. It introduces new paradigms for 3D interaction in virtual environments (VE) for a variety of application areas based on pen-and-clipboard, mirror-in-hand, and magic-lens metaphors, and introduces new concepts for combining VR and augmented reality (AR) techniques. It finally describes approaches toward hybrid and distributed multi-user interaction environments and concludes by hypothesizing on possible use cases for defense applications.

Navier-Stokes simulation of plume/Vertical Launching System interaction flowfields

NASA Astrophysics Data System (ADS)

York, B. J.; Sinha, N.; Dash, S. M.; Anderson, L.; Gominho, L.

1992-01-01

The application of Navier-Stokes methodology to the analysis of Vertical Launching System/missile exhaust plume interactions is discussed. The complex 3D flowfields related to the Vertical Launching System are computed utilizing the PARCH/RNP Navier-Stokes code. PARCH/RNP solves the fully-coupled system of fluid, two-equation turbulence (k-epsilon) and chemical species equations via the implicit, approximately factored, Beam-Warming algorithm utilizing a block-tridiagonal inversion procedure.

Mass density fluctuations in quantum and classical descriptions of liquid water

NASA Astrophysics Data System (ADS)

Galib, Mirza; Duignan, Timothy T.; Misteli, Yannick; Baer, Marcel D.; Schenter, Gregory K.; Hutter, Jürg; Mundy, Christopher J.

2017-06-01

First principles molecular dynamics simulation protocol is established using revised functional of Perdew-Burke-Ernzerhof (revPBE) in conjunction with Grimme's third generation of dispersion (D3) correction to describe the properties of water at ambient conditions. This study also demonstrates the consistency of the structure of water across both isobaric (NpT) and isothermal (NVT) ensembles. Going beyond the standard structural benchmarks for liquid water, we compute properties that are connected to both local structure and mass density fluctuations that are related to concepts of solvation and hydrophobicity. We directly compare our revPBE results to the Becke-Lee-Yang-Parr (BLYP) plus Grimme dispersion corrections (D2) and both the empirical fixed charged model (SPC/E) and many body interaction potential model (MB-pol) to further our understanding of how the computed properties herein depend on the form of the interaction potential.

Mass density fluctuations in quantum and classical descriptions of liquid water

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

Galib, Mirza; Duignan, Timothy T.; Misteli, Yannick

First principles molecular dynamics simulation protocol is established using revised functional of Perdew-Burke-Ernzerhof (revPBE) in conjunction with Grimme's third generation of dispersion (D3) correction to describe properties of water at ambient conditions. This study also demonstrates the consistency of the structure of water across both isobaric (NpT) and isothermal (NVT) ensembles. Going beyond the standard structural benchmarks for liquid water, we compute properties that are connected to both local structure and mass density fluctuations that are related to concepts of solvation and hydrophobicity. We directly compare our revPBE results to the Becke-Lee-Yang-Parr (BLYP) plus Grimme dispersion corrections (D2) and bothmore » the empirical fixed charged model (SPC/E) and many body interaction potential model (MB-pol) to further our understanding of how the computed properties herein depend on the form of the interaction potential.« less

Assessing the attractive/repulsive force balance in axial cyclohexane C-Hax ···Yax contacts: A combined computational analysis in monosubstituted cyclohexanes.

PubMed

Silva Lopez, Carlos; Nieto Faza, Olalla; De Proft, Frank; Kolocouris, Antonios

2016-11-15

The interactions of axial substituents in monosubstituted cyclohexane rings are studied in this work using an array of different computational techniques. Additionally, the anomalous axial preference for some bulky substituents is related to stabilizing dispersion interactions. We find that the C-H ax ···Y ax contacts for various substituents with distances ranging from 2 to ∼5 Å may include attractive dispersion forces that can affect the conformational equilibrium; these forces co-exist with Pauli repulsive forces effected by Y ax group due to van der Waals sphere penetration. At distances between 2 and 3 Å stabilizing electron transfer interactions were calculated and the combination of natural bond orbital and QTAIM analysis showed that, in certain cases, Y ax  =  t Bu, C ax -O or C ax  = O or S ax  = O or C ax  = S this interaction can be characterized as an improper H-bond. DFT-D3 and non-covalent interactions calculations (NCIs) in cyclohexane derivatives with Y ax  = SiOR 3 including H Yax ···H cy surfaces at distances ranging between 4 and 6 Å suggest that dispersion has a clear effect on the experimentally observed stabilization of the axial conformer. NCIs computed from the reduced density gradient help to visually identify and analyze these interactions. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

The application of CFD to the modelling of fires in complex geometries

NASA Astrophysics Data System (ADS)

Burns, A. D.; Clarke, D. S.; Guilbert, P.; Jones, I. P.; Simcox, S.; Wilkes, N. S.

The application of Computational Fluid Dynamics (CFD) to industrial safety is a challenging activity. In particular it involves the interaction of several different physical processes, including turbulence, combustion, radiation, buoyancy, compressible flow and shock waves in complex three-dimensional geometries. In addition, there may be multi-phase effects arising, for example, from sprinkler systems for extinguishing fires. The FLOW3D software (1-3) from Computational Fluid Dynamics Services (CFDS) is in widespread use in industrial safety problems, both within AEA Technology, and also by CFDS's commercial customers, for example references (4-13). This paper discusses some other applications of FLOW3D to safety problems. These applications illustrate the coupling of the gas flows with radiation models and combustion models, particularly for complex geometries where simpler radiation models are not applicable.

Octree-based Global Earthquake Simulations

NASA Astrophysics Data System (ADS)

Ramirez-Guzman, L.; Juarez, A.; Bielak, J.; Salazar Monroy, E. F.

2017-12-01

Seismological research has motivated recent efforts to construct more accurate three-dimensional (3D) velocity models of the Earth, perform global simulations of wave propagation to validate models, and also to study the interaction of seismic fields with 3D structures. However, traditional methods for seismogram computation at global scales are limited by computational resources, relying primarily on traditional methods such as normal mode summation or two-dimensional numerical methods. We present an octree-based mesh finite element implementation to perform global earthquake simulations with 3D models using topography and bathymetry with a staircase approximation, as modeled by the Carnegie Mellon Finite Element Toolchain Hercules (Tu et al., 2006). To verify the implementation, we compared the synthetic seismograms computed in a spherical earth against waveforms calculated using normal mode summation for the Preliminary Earth Model (PREM) for a point source representation of the 2014 Mw 7.3 Papanoa, Mexico earthquake. We considered a 3 km-thick ocean layer for stations with predominantly oceanic paths. Eigen frequencies and eigen functions were computed for toroidal, radial, and spherical oscillations in the first 20 branches. Simulations are valid at frequencies up to 0.05 Hz. Matching among the waveforms computed by both approaches, especially for long period surface waves, is excellent. Additionally, we modeled the Mw 9.0 Tohoku-Oki earthquake using the USGS finite fault inversion. Topography and bathymetry from ETOPO1 are included in a mesh with more than 3 billion elements; constrained by the computational resources available. We compared estimated velocity and GPS synthetics against observations at regional and teleseismic stations of the Global Seismological Network and discuss the differences among observations and synthetics, revealing that heterogeneity, particularly in the crust, needs to be considered.

Towards a more efficient and robust representation of subsurface hydrological processes in Earth System Models

NASA Astrophysics Data System (ADS)

Rosolem, R.; Rahman, M.; Kollet, S. J.; Wagener, T.

2017-12-01

Understanding the impacts of land cover and climate changes on terrestrial hydrometeorology is important across a range of spatial and temporal scales. Earth System Models (ESMs) provide a robust platform for evaluating these impacts. However, current ESMs lack the representation of key hydrological processes (e.g., preferential water flow, and direct interactions with aquifers) in general. The typical "free drainage" conceptualization of land models can misrepresent the magnitude of those interactions, consequently affecting the exchange of energy and water at the surface as well as estimates of groundwater recharge. Recent studies show the benefits of explicitly simulating the interactions between subsurface and surface processes in similar models. However, such parameterizations are often computationally demanding resulting in limited application for large/global-scale studies. Here, we take a different approach in developing a novel parameterization for groundwater dynamics. Instead of directly adding another complex process to an established land model, we examine a set of comprehensive experimental scenarios using a very robust and establish three-dimensional hydrological model to develop a simpler parameterization that represents the aquifer to land surface interactions. The main goal of our developed parameterization is to simultaneously maximize the computational gain (i.e., "efficiency") while minimizing simulation errors in comparison to the full 3D model (i.e., "robustness") to allow for easy implementation in ESMs globally. Our study focuses primarily on understanding both the dynamics for groundwater recharge and discharge, respectively. Preliminary results show that our proposed approach significantly reduced the computational demand while model deviations from the full 3D model are considered to be small for these processes.

Patient-specific surgical planning and hemodynamic computational fluid dynamics optimization through free-form haptic anatomy editing tool (SURGEM).

PubMed

Pekkan, Kerem; Whited, Brian; Kanter, Kirk; Sharma, Shiva; de Zelicourt, Diane; Sundareswaran, Kartik; Frakes, David; Rossignac, Jarek; Yoganathan, Ajit P

2008-11-01

The first version of an anatomy editing/surgical planning tool (SURGEM) targeting anatomical complexity and patient-specific computational fluid dynamics (CFD) analysis is presented. Novel three-dimensional (3D) shape editing concepts and human-shape interaction technologies have been integrated to facilitate interactive surgical morphology alterations, grid generation and CFD analysis. In order to implement "manual hemodynamic optimization" at the surgery planning phase for patients with congenital heart defects, these tools are applied to design and evaluate possible modifications of patient-specific anatomies. In this context, anatomies involve complex geometric topologies and tortuous 3D blood flow pathways with multiple inlets and outlets. These tools make it possible to freely deform the lumen surface and to bend and position baffles through real-time, direct manipulation of the 3D models with both hands, thus eliminating the tedious and time-consuming phase of entering the desired geometry using traditional computer-aided design (CAD) systems. The 3D models of the modified anatomies are seamlessly exported and meshed for patient-specific CFD analysis. Free-formed anatomical modifications are quantified using an in-house skeletization based cross-sectional geometry analysis tool. Hemodynamic performance of the systematically modified anatomies is compared with the original anatomy using CFD. CFD results showed the relative importance of the various surgically created features such as pouch size, vena cave to pulmonary artery (PA) flare and PA stenosis. An interactive surgical-patch size estimator is also introduced. The combined design/analysis cycle time is used for comparing and optimizing surgical plans and improvements are tabulated. The reduced cost of patient-specific shape design and analysis process, made it possible to envision large clinical studies to assess the validity of predictive patient-specific CFD simulations. In this paper, model anatomical design studies are performed on a total of eight different complex patient specific anatomies. Using SURGEM, more than 30 new anatomical designs (or candidate configurations) are created, and the corresponding user times presented. CFD performances for eight of these candidate configurations are also presented.

Towards a gestural 3D interaction for tangible and three-dimensional GIS visualizations

NASA Astrophysics Data System (ADS)

Partsinevelos, Panagiotis; Agadakos, Ioannis; Pattakos, Nikolas; Maragakis, Michail

2014-05-01

The last decade has been characterized by a significant increase of spatially dependent applications that require storage, visualization, analysis and exploration of geographic information. GIS analysis of spatiotemporal geographic data is operated by highly trained personnel under an abundance of software and tools, lacking interoperability and friendly user interaction. Towards this end, new forms of querying and interaction are emerging, including gestural interfaces. Three-dimensional GIS representations refer to either tangible surfaces or projected representations. Making a 3D tangible geographic representation touch-sensitive may be a convenient solution, but such an approach raises the cost significantly and complicates the hardware and processing required to combine touch-sensitive material (for pinpointing points) with deformable material (for displaying elevations). In this study, a novel interaction scheme upon a three dimensional visualization of GIS data is proposed. While gesture user interfaces are not yet fully acceptable due to inconsistencies and complexity, a non-tangible GIS system where 3D visualizations are projected, calls for interactions that are based on three-dimensional, non-contact and gestural procedures. Towards these objectives, we use the Microsoft Kinect II system which includes a time of flight camera, allowing for a robust and real time depth map generation, along with the capturing and translation of a variety of predefined gestures from different simultaneous users. By incorporating these features into our system architecture, we attempt to create a natural way for users to operate on GIS data. Apart from the conventional pan and zoom features, the key functions addressed for the 3-D user interface is the ability to pinpoint particular points, lines and areas of interest, such as destinations, waypoints, landmarks, closed areas, etc. The first results shown, concern a projected GIS representation where the user selects points and regions of interest while the GIS component responds accordingly by changing the scenario in a natural disaster application. Creating a 3D model representation of geospatial data provides a natural way for users to perceive and interact with space. To the best of our knowledge it is the first attempt to use Kinect II for GIS applications and generally virtual environments using novel Human Computer Interaction methods. Under a robust decision support system, the users are able to interact, combine and computationally analyze information in three dimensions using gestures. This study promotes geographic awareness and education and will prove beneficial for a wide range of geoscience applications including natural disaster and emergency management. Acknowledgements: This work is partially supported under the framework of the "Cooperation 2011" project ATLANTAS (11_SYN_6_1937) funded from the Operational Program "Competitiveness and Entrepreneurship" (co-funded by the European Regional Development Fund (ERDF)) and managed by the Greek General Secretariat for Research and Technology.

Generating Contextual Descriptions of Virtual Reality (VR) Spaces

NASA Astrophysics Data System (ADS)

Olson, D. M.; Zaman, C. H.; Sutherland, A.

2017-12-01

Virtual reality holds great potential for science communication, education, and research. However, interfaces for manipulating data and environments in virtual worlds are limited and idiosyncratic. Furthermore, speech and vision are the primary modalities by which humans collect information about the world, but the linking of visual and natural language domains is a relatively new pursuit in computer vision. Machine learning techniques have been shown to be effective at image and speech classification, as well as at describing images with language (Karpathy 2016), but have not yet been used to describe potential actions. We propose a technique for creating a library of possible context-specific actions associated with 3D objects in immersive virtual worlds based on a novel dataset generated natively in virtual reality containing speech, image, gaze, and acceleration data. We will discuss the design and execution of a user study in virtual reality that enabled the collection and the development of this dataset. We will also discuss the development of a hybrid machine learning algorithm linking vision data with environmental affordances in natural language. Our findings demonstrate that it is possible to develop a model which can generate interpretable verbal descriptions of possible actions associated with recognized 3D objects within immersive VR environments. This suggests promising applications for more intuitive user interfaces through voice interaction within 3D environments. It also demonstrates the potential to apply vast bodies of embodied and semantic knowledge to enrich user interaction within VR environments. This technology would allow for applications such as expert knowledge annotation of 3D environments, complex verbal data querying and object manipulation in virtual spaces, and computer-generated, dynamic 3D object affordances and functionality during simulations.

Haptic computer-assisted patient-specific preoperative planning for orthopedic fractures surgery.

PubMed

Kovler, I; Joskowicz, L; Weil, Y A; Khoury, A; Kronman, A; Mosheiff, R; Liebergall, M; Salavarrieta, J

2015-10-01

The aim of orthopedic trauma surgery is to restore the anatomy and function of displaced bone fragments to support osteosynthesis. For complex cases, including pelvic bone and multi-fragment femoral neck and distal radius fractures, preoperative planning with a CT scan is indicated. The planning consists of (1) fracture reduction-determining the locations and anatomical sites of origin of the fractured bone fragments and (2) fracture fixation-selecting and placing fixation screws and plates. The current bone fragment manipulation, hardware selection, and positioning processes based on 2D slices and a computer mouse are time-consuming and require a technician. We present a novel 3D haptic-based system for patient-specific preoperative planning of orthopedic fracture surgery based on CT scans. The system provides the surgeon with an interactive, intuitive, and comprehensive, planning tool that supports fracture reduction and fixation. Its unique features include: (1) two-hand haptic manipulation of 3D bone fragments and fixation hardware models; (2) 3D stereoscopic visualization and multiple viewing modes; (3) ligaments and pivot motion constraints to facilitate fracture reduction; (4) semiautomatic and automatic fracture reduction modes; and (5) interactive custom fixation plate creation to fit the bone morphology. We evaluate our system with two experimental studies: (1) accuracy and repeatability of manual fracture reduction and (2) accuracy of our automatic virtual bone fracture reduction method. The surgeons achieved a mean accuracy of less than 1 mm for the manual reduction and 1.8 mm (std [Formula: see text] 1.1 mm) for the automatic reduction. 3D haptic-based patient-specific preoperative planning of orthopedic fracture surgery from CT scans is useful and accurate and may have significant advantages for evaluating and planning complex fractures surgery.

A computational fluid dynamics simulation of the hypersonic flight of the Pegasus(TM) vehicle using an artificial viscosity model and a nonlinear filtering method. M.S. Thesis

NASA Technical Reports Server (NTRS)

Mendoza, John Cadiz

1995-01-01

The computational fluid dynamics code, PARC3D, is tested to see if its use of non-physical artificial dissipation affects the accuracy of its results. This is accomplished by simulating a shock-laminar boundary layer interaction and several hypersonic flight conditions of the Pegasus(TM) launch vehicle using full artificial dissipation, low artificial dissipation, and the Engquist filter. Before the filter is applied to the PARC3D code, it is validated in one-dimensional and two-dimensional form in a MacCormack scheme against the Riemann and convergent duct problem. For this explicit scheme, the filter shows great improvements in accuracy and computational time as opposed to the nonfiltered solutions. However, for the implicit PARC3D code it is found that the best estimate of the Pegasus experimental heat fluxes and surface pressures is the simulation utilizing low artificial dissipation and no filter. The filter does improve accuracy over the artificially dissipative case but at a computational expense greater than that achieved by the low artificial dissipation case which has no computational time penalty and shows better results. For the shock-boundary layer simulation, the filter does well in terms of accuracy for a strong impingement shock but not as well for weaker shock strengths. Furthermore, for the latter problem the filter reduces the required computational time to convergence by 18.7 percent.

Distributed 3D Information Visualization - Towards Integration of the Dynamic 3D Graphics and Web Services

NASA Astrophysics Data System (ADS)

Vucinic, Dean; Deen, Danny; Oanta, Emil; Batarilo, Zvonimir; Lacor, Chris

This paper focuses on visualization and manipulation of graphical content in distributed network environments. The developed graphical middleware and 3D desktop prototypes were specialized for situational awareness. This research was done in the LArge Scale COllaborative decision support Technology (LASCOT) project, which explored and combined software technologies to support human-centred decision support system for crisis management (earthquake, tsunami, flooding, airplane or oil-tanker incidents, chemical, radio-active or other pollutants spreading, etc.). The performed state-of-the-art review did not identify any publicly available large scale distributed application of this kind. Existing proprietary solutions rely on the conventional technologies and 2D representations. Our challenge was to apply the "latest" available technologies, such Java3D, X3D and SOAP, compatible with average computer graphics hardware. The selected technologies are integrated and we demonstrate: the flow of data, which originates from heterogeneous data sources; interoperability across different operating systems and 3D visual representations to enhance the end-users interactions.

D Modelling and Interactive Web-Based Visualization of Cultural Heritage Objects

NASA Astrophysics Data System (ADS)

Koeva, M. N.

2016-06-01

Nowadays, there are rapid developments in the fields of photogrammetry, laser scanning, computer vision and robotics, together aiming to provide highly accurate 3D data that is useful for various applications. In recent years, various LiDAR and image-based techniques have been investigated for 3D modelling because of their opportunities for fast and accurate model generation. For cultural heritage preservation and the representation of objects that are important for tourism and their interactive visualization, 3D models are highly effective and intuitive for present-day users who have stringent requirements and high expectations. Depending on the complexity of the objects for the specific case, various technological methods can be applied. The selected objects in this particular research are located in Bulgaria - a country with thousands of years of history and cultural heritage dating back to ancient civilizations. This motivates the preservation, visualisation and recreation of undoubtedly valuable historical and architectural objects and places, which has always been a serious challenge for specialists in the field of cultural heritage. In the present research, comparative analyses regarding principles and technological processes needed for 3D modelling and visualization are presented. The recent problems, efforts and developments in interactive representation of precious objects and places in Bulgaria are presented. Three technologies based on real projects are described: (1) image-based modelling using a non-metric hand-held camera; (2) 3D visualization based on spherical panoramic images; (3) and 3D geometric and photorealistic modelling based on architectural CAD drawings. Their suitability for web-based visualization are demonstrated and compared. Moreover the possibilities for integration with additional information such as interactive maps, satellite imagery, sound, video and specific information for the objects are described. This comparative study discusses the advantages and disadvantages of these three approaches and their integration in multiple domains, such as web-based 3D city modelling, tourism and architectural 3D visualization. It was concluded that image-based modelling and panoramic visualisation are simple, fast and effective techniques suitable for simultaneous virtual representation of many objects. However, additional measurements or CAD information will be beneficial for obtaining higher accuracy.

Potential of Mean Force Calculations of Solute Permeation Across UT-B and AQP1: A Comparison between Molecular Dynamics and 3D-RISM.

PubMed

Ariz-Extreme, Igor; Hub, Jochen S

2017-02-23

Membrane channels facilitate the efficient and selective flux of various solutes across biological membranes. A common approach to investigate the selectivity of a channel has been the calculation of potentials of mean force (PMFs) for solute permeation across the pore. PMFs have been frequently computed from molecular dynamics (MD) simulations, yet the three-dimensional reference interaction site model (3D-RISM) has been suggested as a computationally efficient alternative to MD. Whether the two methods yield comparable PMFs for solute permeation has remained unclear. In this study, we calculated potentials of mean force for water, ammonia, urea, molecular oxygen, and methanol across the urea transporter B (UT-B) and aquaporin-1 (AQP1), using 3D-RISM, as well as using MD simulations and umbrella sampling. To allow direct comparison between the PMFs from 3D-RISM and MD, we ensure that all PMFs refer to a well-defined reference area in the bulk or, equivalently, to a well-defined density of channels in the membrane. For PMFs of water permeation, we found reasonable agreement between the two methods, with differences of ≲3 kJ mol -1 . In contrast, we found stark discrepancies for the PMFs for all other solutes. Additional calculations confirm that discrepancies between MD and 3D-RISM are not explained by the choice for the closure relation, the definition the reaction coordinate (center of mass-based versus atomic site-based), details of the molecule force field, or fluctuations of the protein. Comparison of the PMFs suggests that 3D-RISM may underestimate effects from hydrophobic solute-channel interactions, thereby, for instance, missing the urea binding sites in UT-B. Furthermore, we speculate that the orientational averages inherent to 3D-RISM might lead to discrepancies in the narrow channel lumen. These findings suggest that current 3D-RISM solvers provide reasonable estimates for the PMF for water permeation, but that they are not suitable to study the selectivity of membrane channels with respect to uncharged nonwater solutes.

The calculation of rotor/fuselage interaction for two-dimensional bodies

NASA Technical Reports Server (NTRS)

Stremel, Paul M.

1990-01-01

Unsteady rotor wake interactions with the empennage, tail boom, and other aerodynamic surfaces have a significant influence on the aerodynamic performance of the helicopter, ride quality, and vibration. A Computational Fluid Dynamic (CFD) method for computing the aerodynamic interaction between an interacting vortex wake and the viscous flow about arbitrary 2-D bodies was developed to address this helicopter problem. The vorticity and flow field velocities are calculated on a body-fitted computational mesh using an uncoupled iterative solution. The interacting vortex wake is represented by an array of discrete vortices which, in turn, are represented by a finite core model. The evolution of the interacting vortex wake is calculated by Lagrangian techniques. The flow around circular and elliptic cylinders in the absence of an interacting vortex wake was calculated. These results compare very well with other numerical results and with results obtained from experiment and thereby demonstrate the accuracy of the viscous solution. The interaction of a simulated rotor wake with the flow about 2-D bodies, representing cross sections of fuselage components, was calculated to address the vortex interaction problem. The vortex interaction was calculated for the flow about a circular and an elliptic cylinder at 45 and 90 degrees incidence. The results demonstrate the significant variation in lift and drag on the 2-D bodies during the vortex interaction.

Quantitative volumetric Raman imaging of three dimensional cell cultures

NASA Astrophysics Data System (ADS)

Kallepitis, Charalambos; Bergholt, Mads S.; Mazo, Manuel M.; Leonardo, Vincent; Skaalure, Stacey C.; Maynard, Stephanie A.; Stevens, Molly M.

2017-03-01

The ability to simultaneously image multiple biomolecules in biologically relevant three-dimensional (3D) cell culture environments would contribute greatly to the understanding of complex cellular mechanisms and cell-material interactions. Here, we present a computational framework for label-free quantitative volumetric Raman imaging (qVRI). We apply qVRI to a selection of biological systems: human pluripotent stem cells with their cardiac derivatives, monocytes and monocyte-derived macrophages in conventional cell culture systems and mesenchymal stem cells inside biomimetic hydrogels that supplied a 3D cell culture environment. We demonstrate visualization and quantification of fine details in cell shape, cytoplasm, nucleus, lipid bodies and cytoskeletal structures in 3D with unprecedented biomolecular specificity for vibrational microspectroscopy.

Conformational properties of a pyridyl-substituted cinnamic acid studied by NMR measurements and computations

NASA Astrophysics Data System (ADS)

Csankó, K.; Forgo, P.; Boros, K.; Hohmann, J.; Sipos, P.; Pálinkó, I.

2013-07-01

Following a preliminary exploration of the conformational space by the PM3 and HF/6-31 G*ab initio methods the conformational characteristics of the scarcely available Z isomer of an α-pyridyl-substituted cinnamic acid dimer [Z-2(3‧-pyridyl)-3-phenylpropanoic acid] was studied by NMR spectroscopy (NOESY measurements) in DMSO(d6), methanol(d4) and chloroform(d1). Calculations predicted that full conjugation was overruled by steric interactions and the rotation of the pyridyl ring was not restricted. NOESY measurements verified indeed that in all three solvents the pyridyl group was virtually freely rotating, while some restriction applied for that of the phenyl group.

Visualization of stereoscopic anatomic models of the paranasal sinuses and cervical vertebrae from the surgical and procedural perspective.

PubMed

Chen, Jian; Smith, Andrew D; Khan, Majid A; Sinning, Allan R; Conway, Marianne L; Cui, Dongmei

2017-11-01

Recent improvements in three-dimensional (3D) virtual modeling software allows anatomists to generate high-resolution, visually appealing, colored, anatomical 3D models from computed tomography (CT) images. In this study, high-resolution CT images of a cadaver were used to develop clinically relevant anatomic models including facial skull, nasal cavity, septum, turbinates, paranasal sinuses, optic nerve, pituitary gland, carotid artery, cervical vertebrae, atlanto-axial joint, cervical spinal cord, cervical nerve root, and vertebral artery that can be used to teach clinical trainees (students, residents, and fellows) approaches for trans-sphenoidal pituitary surgery and cervical spine injection procedure. Volume, surface rendering and a new rendering technique, semi-auto-combined, were applied in the study. These models enable visualization, manipulation, and interaction on a computer and can be presented in a stereoscopic 3D virtual environment, which makes users feel as if they are inside the model. Anat Sci Educ 10: 598-606. © 2017 American Association of Anatomists. © 2017 American Association of Anatomists.

Rocket injector anomalies study. Volume 1: Description of the mathematical model and solution procedure

NASA Technical Reports Server (NTRS)

Przekwas, A. J.; Singhal, A. K.; Tam, L. T.

1984-01-01

The capability of simulating three dimensional two phase reactive flows with combustion in the liquid fuelled rocket engines is demonstrated. This was accomplished by modifying an existing three dimensional computer program (REFLAN3D) with Eulerian Lagrangian approach to simulate two phase spray flow, evaporation and combustion. The modified code is referred as REFLAN3D-SPRAY. The mathematical formulation of the fluid flow, heat transfer, combustion and two phase flow interaction of the numerical solution procedure, boundary conditions and their treatment are described.

More-Realistic Digital Modeling of a Human Body

NASA Technical Reports Server (NTRS)

Rogge, Renee

2010-01-01

A MATLAB computer program has been written to enable improved (relative to an older program) modeling of a human body for purposes of designing space suits and other hardware with which an astronaut must interact. The older program implements a kinematic model based on traditional anthropometric measurements that do provide important volume and surface information. The present program generates a three-dimensional (3D) whole-body model from 3D body-scan data. The program utilizes thin-plate spline theory to reposition the model without need for additional scans.

Image processing methods in two and three dimensions used to animate remotely sensed data. [cloud cover

NASA Technical Reports Server (NTRS)

Hussey, K. J.; Hall, J. R.; Mortensen, R. A.

1986-01-01

Image processing methods and software used to animate nonimaging remotely sensed data on cloud cover are described. Three FORTRAN programs were written in the VICAR2/TAE image processing domain to perform 3D perspective rendering, to interactively select parameters controlling the projection, and to interpolate parameter sets for animation images between key frames. Operation of the 3D programs and transferring the images to film is automated using executive control language and custom hardware to link the computer and camera.

Sparse PDF Volumes for Consistent Multi-Resolution Volume Rendering.

PubMed

Sicat, Ronell; Krüger, Jens; Möller, Torsten; Hadwiger, Markus

2014-12-01

This paper presents a new multi-resolution volume representation called sparse pdf volumes, which enables consistent multi-resolution volume rendering based on probability density functions (pdfs) of voxel neighborhoods. These pdfs are defined in the 4D domain jointly comprising the 3D volume and its 1D intensity range. Crucially, the computation of sparse pdf volumes exploits data coherence in 4D, resulting in a sparse representation with surprisingly low storage requirements. At run time, we dynamically apply transfer functions to the pdfs using simple and fast convolutions. Whereas standard low-pass filtering and down-sampling incur visible differences between resolution levels, the use of pdfs facilitates consistent results independent of the resolution level used. We describe the efficient out-of-core computation of large-scale sparse pdf volumes, using a novel iterative simplification procedure of a mixture of 4D Gaussians. Finally, our data structure is optimized to facilitate interactive multi-resolution volume rendering on GPUs.

Techniques for efficient, real-time, 3D visualization of multi-modality cardiac data using consumer graphics hardware.

PubMed

Levin, David; Aladl, Usaf; Germano, Guido; Slomka, Piotr

2005-09-01

We exploit consumer graphics hardware to perform real-time processing and visualization of high-resolution, 4D cardiac data. We have implemented real-time, realistic volume rendering, interactive 4D motion segmentation of cardiac data, visualization of multi-modality cardiac data and 3D display of multiple series cardiac MRI. We show that an ATI Radeon 9700 Pro can render a 512x512x128 cardiac Computed Tomography (CT) study at 0.9 to 60 frames per second (fps) depending on rendering parameters and that 4D motion based segmentation can be performed in real-time. We conclude that real-time rendering and processing of cardiac data can be implemented on consumer graphics cards.

Predictive Model for Particle Residence Time Distributions in Riser Reactors. Part 1: Model Development and Validation

DOE PAGES

Foust, Thomas D.; Ziegler, Jack L.; Pannala, Sreekanth; ...

2017-02-28

Here in this computational study, we model the mixing of biomass pyrolysis vapor with solid catalyst in circulating riser reactors with a focus on the determination of solid catalyst residence time distributions (RTDs). A comprehensive set of 2D and 3D simulations were conducted for a pilot-scale riser using the Eulerian-Eulerian two-fluid modeling framework with and without sub-grid-scale models for the gas-solids interaction. A validation test case was also simulated and compared to experiments, showing agreement in the pressure gradient and RTD mean and spread. For simulation cases, it was found that for accurate RTD prediction, the Johnson and Jackson partialmore » slip solids boundary condition was required for all models and a sub-grid model is useful so that ultra high resolutions grids that are very computationally intensive are not required. Finally, we discovered a 2/3 scaling relation for the RTD mean and spread when comparing resolved 2D simulations to validated unresolved 3D sub-grid-scale model simulations.« less

Development of an Innovative Algorithm for Aerodynamics-Structure Interaction Using Lattice Boltzmann Method

NASA Technical Reports Server (NTRS)

Mei, Ren-Wei; Shyy, Wei; Yu, Da-Zhi; Luo, Li-Shi; Rudy, David (Technical Monitor)

2001-01-01

The lattice Boltzmann equation (LBE) is a kinetic formulation which offers an alternative computational method capable of solving fluid dynamics for various systems. Major advantages of the method are owing to the fact that the solution for the particle distribution functions is explicit, easy to implement, and the algorithm is natural to parallelize. In this final report, we summarize the works accomplished in the past three years. Since most works have been published, the technical details can be found in the literature. Brief summary will be provided in this report. In this project, a second-order accurate treatment of boundary condition in the LBE method is developed for a curved boundary and tested successfully in various 2-D and 3-D configurations. To evaluate the aerodynamic force on a body in the context of LBE method, several force evaluation schemes have been investigated. A simple momentum exchange method is shown to give reliable and accurate values for the force on a body in both 2-D and 3-D cases. Various 3-D LBE models have been assessed in terms of efficiency, accuracy, and robustness. In general, accurate 3-D results can be obtained using LBE methods. The 3-D 19-bit model is found to be the best one among the 15-bit, 19-bit, and 27-bit LBE models. To achieve desired grid resolution and to accommodate the far field boundary conditions in aerodynamics computations, a multi-block LBE method is developed by dividing the flow field into various blocks each having constant lattice spacing. Substantial contribution to the LBE method is also made through the development of a new, generalized lattice Boltzmann equation constructed in the moment space in order to improve the computational stability, detailed theoretical analysis on the stability, dispersion, and dissipation characteristics of the LBE method, and computational studies of high Reynolds number flows with singular gradients. Finally, a finite difference-based lattice Boltzmann method is developed for inviscid compressible flows.

A survey among Brazilian thoracic surgeons about the use of preoperative 2D and 3D images

PubMed Central

Cipriano, Federico Enrique Garcia; Arcêncio, Livia; Dessotte, Lycio Umeda; Rodrigues, Alfredo José; Vicente, Walter Villela de Andrade

2016-01-01

Background Describe the characteristics of how the thoracic surgeon uses the 2D/3D medical imaging to perform surgical planning, clinical practice and teaching in thoracic surgery and check the initial choice and the final choice of the Brazilian Thoracic surgeon as the 2D and 3D models pictures before and after acquiring theoretical knowledge on the generation, manipulation and interactive 3D views. Methods A descriptive research type Survey cross to data provided by the Brazilian Thoracic Surgeons (members of the Brazilian Society of Thoracic Surgery) who responded to the online questionnaire via the internet on their computers or personal devices. Results Of the 395 invitations visualized distributed by email, 107 surgeons completed the survey. There was no statically difference when comparing the 2D vs. 3D models pictures for the following purposes: diagnosis, assessment of the extent of disease, preoperative surgical planning, and communication among physicians, resident training, and undergraduate medical education. Regarding the type of tomographic image display routinely used in clinical practice (2D or 3D or 2D–3D model image) and the one preferred by the surgeon at the end of the questionnaire. Answers surgeons for exclusive use of 2D images: initial choice =50.47% and preferably end =14.02%. Responses surgeons to use 3D models in combination with 2D images: initial choice =48.60% and preferably end =85.05%. There was a significant change in the final selection of 3D models used together with the 2D images (P<0.0001). Conclusions There is a lack of knowledge of the 3D imaging, as well as the use and interactive manipulation in dedicated 3D applications, with consequent lack of uniformity in the surgical planning based on CT images. These findings certainly confirm in changing the preference of thoracic surgeons of 2D views of technologies for 3D images. PMID:27621874

Virtual Diagnostics Interface: Real Time Comparison of Experimental Data and CFD Predictions for a NASA Ares I-Like Vehicle

NASA Technical Reports Server (NTRS)

Schwartz, Richard J.; Fleming, Gary A.

2007-01-01

Virtual Diagnostics Interface technology, or ViDI, is a suite of techniques utilizing image processing, data handling and three-dimensional computer graphics. These techniques aid in the design, implementation, and analysis of complex aerospace experiments. LiveView3D is a software application component of ViDI used to display experimental wind tunnel data in real-time within an interactive, three-dimensional virtual environment. The LiveView3D software application was under development at NASA Langley Research Center (LaRC) for nearly three years. LiveView3D recently was upgraded to perform real-time (as well as post-test) comparisons of experimental data with pre-computed Computational Fluid Dynamics (CFD) predictions. This capability was utilized to compare experimental measurements with CFD predictions of the surface pressure distribution of the NASA Ares I Crew Launch Vehicle (CLV) - like vehicle when tested in the NASA LaRC Unitary Plan Wind Tunnel (UPWT) in December 2006 - January 2007 timeframe. The wind tunnel tests were conducted to develop a database of experimentally-measured aerodynamic performance of the CLV-like configuration for validation of CFD predictive codes.

The Design of Hand Gestures for Human-Computer Interaction: Lessons from Sign Language Interpreters.

PubMed

Rempel, David; Camilleri, Matt J; Lee, David L

2015-10-01

The design and selection of 3D modeled hand gestures for human-computer interaction should follow principles of natural language combined with the need to optimize gesture contrast and recognition. The selection should also consider the discomfort and fatigue associated with distinct hand postures and motions, especially for common commands. Sign language interpreters have extensive and unique experience forming hand gestures and many suffer from hand pain while gesturing. Professional sign language interpreters (N=24) rated discomfort for hand gestures associated with 47 characters and words and 33 hand postures. Clear associations of discomfort with hand postures were identified. In a nominal logistic regression model, high discomfort was associated with gestures requiring a flexed wrist, discordant adjacent fingers, or extended fingers. These and other findings should be considered in the design of hand gestures to optimize the relationship between human cognitive and physical processes and computer gesture recognition systems for human-computer input.

Evaluation of Full Reynolds Stress Turbulence Models in FUN3D

NASA Technical Reports Server (NTRS)

Dudek, Julianne C.; Carlson, Jan-Renee

2017-01-01

Full seven-equation Reynolds stress turbulence models are promising tools for today’s aerospace technology challenges. This paper examines two such models for computing challenging turbulent flows including shock-wave boundary layer interactions, separation and mixing layers. The Wilcox and the SSG/LRR full second-moment Reynolds stress models have been implemented into the FUN3D (Fully Unstructured Navier-Stokes Three Dimensional) unstructured Navier-Stokes code and were evaluated for four problems: a transonic two-dimensional diffuser, a supersonic axisymmetric compression corner, a compressible planar shear layer, and a subsonic axisymmetric jet. Simulation results are compared with experimental data and results computed using the more commonly used Spalart-Allmaras (SA) one-equation and the Menter Shear Stress Transport (SST-V) two-equation turbulence models.

MOM3D method of moments code theory manual

NASA Technical Reports Server (NTRS)

Shaeffer, John F.

1992-01-01

MOM3D is a FORTRAN algorithm that solves Maxwell's equations as expressed via the electric field integral equation for the electromagnetic response of open or closed three dimensional surfaces modeled with triangle patches. Two joined triangles (couples) form the vector current unknowns for the surface. Boundary conditions are for perfectly conducting or resistive surfaces. The impedance matrix represents the fundamental electromagnetic interaction of the body with itself. A variety of electromagnetic analysis options are possible once the impedance matrix is computed including backscatter radar cross section (RCS), bistatic RCS, antenna pattern prediction for user specified body voltage excitation ports, RCS image projection showing RCS scattering center locations, surface currents excited on the body as induced by specified plane wave excitation, and near field computation for the electric field on or near the body.

[The dynamic concision for three-dimensional reconstruction of human organ built with virtual reality modeling language (VRML)].

PubMed

Yu, Zhengyang; Zheng, Shusen; Chen, Huaiqing; Wang, Jianjun; Xiong, Qingwen; Jing, Wanjun; Zeng, Yu

2006-10-01

This research studies the process of dynamic concision and 3D reconstruction from medical body data using VRML and JavaScript language, focuses on how to realize the dynamic concision of 3D medical model built with VRML. The 2D medical digital images firstly are modified and manipulated by 2D image software. Then, based on these images, 3D mould is built with VRML and JavaScript language. After programming in JavaScript to control 3D model, the function of dynamic concision realized by Script node and sensor node in VRML. The 3D reconstruction and concision of body internal organs can be formed in high quality near to those got in traditional methods. By this way, with the function of dynamic concision, VRML browser can offer better windows of man-computer interaction in real time environment than before. 3D reconstruction and dynamic concision with VRML can be used to meet the requirement for the medical observation of 3D reconstruction and has a promising prospect in the fields of medical image.

Li2 B12 and Li3 B12 : Prediction of the Smallest Tubular and Cage-like Boron Structures.

PubMed

Dong, Xue; Jalife, Said; Vásquez-Espinal, Alejandro; Ravell, Estefanía; Pan, Sudip; Cabellos, José Luis; Liang, Wei-Yan; Cui, Zhong-Hua; Merino, Gabriel

2018-04-16

An intriguing structural transition from the quasi-planar form of B 12 cluster upon the interaction with lithium atoms is reported. High-level computations show that the lowest energy structures of LiB 12 , Li 2 B 12 , and Li 3 B 12 have quasi-planar (C s ), tubular (D 6d ), and cage-like (C s ) geometries, respectively. The energetic cost of distorting the B 12 quasi-planar fragment is overcompensated by an enhanced electrostatic interaction between the Li cations and the tubular or cage-like B 12 fragments, which is the main reason of such drastic structural changes, resulting in the smallest tubular (Li 2 B 12 ) and cage-like (Li 3 B 12 ) boron structures reported to date. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Stereopsis and 3D surface perception by spiking neurons in laminar cortical circuits: a method for converting neural rate models into spiking models.

PubMed

Cao, Yongqiang; Grossberg, Stephen

2012-02-01

A laminar cortical model of stereopsis and 3D surface perception is developed and simulated. The model shows how spiking neurons that interact in hierarchically organized laminar circuits of the visual cortex can generate analog properties of 3D visual percepts. The model describes how monocular and binocular oriented filtering interact with later stages of 3D boundary formation and surface filling-in in the LGN and cortical areas V1, V2, and V4. It proposes how interactions between layers 4, 3B, and 2/3 in V1 and V2 contribute to stereopsis, and how binocular and monocular information combine to form 3D boundary and surface representations. The model suggests how surface-to-boundary feedback from V2 thin stripes to pale stripes helps to explain how computationally complementary boundary and surface formation properties lead to a single consistent percept, eliminate redundant 3D boundaries, and trigger figure-ground perception. The model also shows how false binocular boundary matches may be eliminated by Gestalt grouping properties. In particular, the disparity filter, which helps to solve the correspondence problem by eliminating false matches, is realized using inhibitory interneurons as part of the perceptual grouping process by horizontal connections in layer 2/3 of cortical area V2. The 3D sLAMINART model simulates 3D surface percepts that are consciously seen in 18 psychophysical experiments. These percepts include contrast variations of dichoptic masking and the correspondence problem, the effect of interocular contrast differences on stereoacuity, Panum's limiting case, the Venetian blind illusion, stereopsis with polarity-reversed stereograms, da Vinci stereopsis, and perceptual closure. The model hereby illustrates a general method of unlumping rate-based models that use the membrane equations of neurophysiology into models that use spiking neurons, and which may be embodied in VLSI chips that use spiking neurons to minimize heat production. Copyright © 2011 Elsevier Ltd. All rights reserved.

Which Density Functional Should Be Used to Describe Protonated Water Clusters?

PubMed

Shi, Ruili; Huang, Xiaoming; Su, Yan; Lu, Hai-Gang; Li, Si-Dian; Tang, Lingli; Zhao, Jijun

2017-04-27

Protonated water cluster is one of the most important hydrogen-bond network systems. Finding an appropriate DFT method to study the properties of protonated water clusters can substantially improve the economy in computational resources without sacrificing the accuracy compared to high-level methods. Using high-level MP2 and CCSD(T) methods as well as experimental results as benchmark, we systematically examined the effect of seven exchange-correlation GGA functionals (with BLYP, B3LYP, X3LYP, PBE0, PBE1W, M05-2X, and B97-D parametrizations) in describing the geometric parameters, interaction energies, dipole moments, and vibrational properties of protonated water clusters H + (H 2 O) 2-9,12 . The overall performance of all these functionals is acceptable, and each of them has its advantage in certain aspects. X3LYP is the best to describe the interaction energies, and PBE0 and M05-2X are also recommended to investigate interaction energies. PBE0 gives the best anharmonic frequencies, followed by PBE1W, B97-D and BLYP methods. PBE1W, B3LYP, B97-D, and X3LYP can yield better geometries. The capability of B97-D to distinguish the relative energies between isomers is the best among all the seven methods, followed by M05-2X and PBE0.

In situ flash x-ray high-speed computed tomography for the quantitative analysis of highly dynamic processes

NASA Astrophysics Data System (ADS)

Moser, Stefan; Nau, Siegfried; Salk, Manfred; Thoma, Klaus

2014-02-01

The in situ investigation of dynamic events, ranging from car crash to ballistics, often is key to the understanding of dynamic material behavior. In many cases the important processes and interactions happen on the scale of milli- to microseconds at speeds of 1000 m s-1 or more. Often, 3D information is necessary to fully capture and analyze all relevant effects. High-speed 3D-visualization techniques are thus required for the in situ analysis. 3D-capable optical high-speed methods often are impaired by luminous effects and dust, while flash x-ray based methods usually deliver only 2D data. In this paper, a novel 3D-capable flash x-ray based method, in situ flash x-ray high-speed computed tomography is presented. The method is capable of producing 3D reconstructions of high-speed processes based on an undersampled dataset consisting of only a few (typically 3 to 6) x-ray projections. The major challenges are identified, discussed and the chosen solution outlined. The application is illustrated with an exemplary application of a 1000 m s-1 high-speed impact event on the scale of microseconds. A quantitative analysis of the in situ measurement of the material fragments with a 3D reconstruction with 1 mm voxel size is presented and the results are discussed. The results show that the HSCT method allows gaining valuable visual and quantitative mechanical information for the understanding and interpretation of high-speed events.

An interactive framework for acquiring vision models of 3-D objects from 2-D images.

PubMed

Motai, Yuichi; Kak, Avinash

2004-02-01

This paper presents a human-computer interaction (HCI) framework for building vision models of three-dimensional (3-D) objects from their two-dimensional (2-D) images. Our framework is based on two guiding principles of HCI: 1) provide the human with as much visual assistance as possible to help the human make a correct input; and 2) verify each input provided by the human for its consistency with the inputs previously provided. For example, when stereo correspondence information is elicited from a human, his/her job is facilitated by superimposing epipolar lines on the images. Although that reduces the possibility of error in the human marked correspondences, such errors are not entirely eliminated because there can be multiple candidate points close together for complex objects. For another example, when pose-to-pose correspondence is sought from a human, his/her job is made easier by allowing the human to rotate the partial model constructed in the previous pose in relation to the partial model for the current pose. While this facility reduces the incidence of human-supplied pose-to-pose correspondence errors, such errors cannot be eliminated entirely because of confusion created when multiple candidate features exist close together. Each input provided by the human is therefore checked against the previous inputs by invoking situation-specific constraints. Different types of constraints (and different human-computer interaction protocols) are needed for the extraction of polygonal features and for the extraction of curved features. We will show results on both polygonal objects and object containing curved features.

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

Lu, Tianfeng

The goal of the proposed research is to create computational flame diagnostics (CFLD) that are rigorous numerical algorithms for systematic detection of critical flame features, such as ignition, extinction, and premixed and non-premixed flamelets, and to understand the underlying physicochemical processes controlling limit flame phenomena, flame stabilization, turbulence-chemistry interactions and pollutant emissions etc. The goal has been accomplished through an integrated effort on mechanism reduction, direct numerical simulations (DNS) of flames at engine conditions and a variety of turbulent flames with transport fuels, computational diagnostics, turbulence modeling, and DNS data mining and data reduction. The computational diagnostics are primarily basedmore » on the chemical explosive mode analysis (CEMA) and a recently developed bifurcation analysis using datasets from first-principle simulations of 0-D reactors, 1-D laminar flames, and 2-D and 3-D DNS (collaboration with J.H. Chen and S. Som at Argonne, and C.S. Yoo at UNIST). Non-stiff reduced mechanisms for transportation fuels amenable for 3-D DNS are developed through graph-based methods and timescale analysis. The flame structures, stabilization mechanisms, local ignition and extinction etc., and the rate controlling chemical processes are unambiguously identified through CFLD. CEMA is further employed to segment complex turbulent flames based on the critical flame features, such as premixed reaction fronts, and to enable zone-adaptive turbulent combustion modeling.« less

Quantum chemical study of a derivative of 3-substituted dithiocarbamic flavanone

NASA Astrophysics Data System (ADS)

Gosav, Steluta; Paduraru, Nicoleta; Maftei, Dan; Birsa, Mihail Lucian; Praisler, Mirela

2017-02-01

The aim of this work is to characterize a quite novel 3-dithiocarbamic flavonoid by vibrational spectroscopy in conjunction with Density Functional Theory (DFT) calculations. Quantum mechanics calculations of energies, geometries and vibrational wavenumbers in the ground state were carried out by using hybrid functional B3LYP with 6-311G(d,p) as basis set. The results indicate a remarkable agreement between the calculated molecular geometries, as well as vibrational frequencies, and the corresponding experimental data. In addition, a complete assignment of all the absorption bands present in the vibrational spectrum has been performed. In order to assess its chemical potential, quantum molecular descriptors characterizing the interactions between the 3-dithiocarbamic flavonoid and its biological receptors have been computed. The frontier molecular orbitals and the HOMO-LUMO energy gap have been used in order to explain the way in which the new molecule can interact with other species and to characterize its molecular chemical stability/reactivity. The molecular electrostatic potential (MEP) map, computed in order to identify the sites of the studied flavonoid that are most likely to interact with electrophilic and nucleophilic species, is discussed.

Advanced in Visualization of 3D Time-Dependent CFD Solutions

NASA Technical Reports Server (NTRS)

Lane, David A.; Lasinski, T. A. (Technical Monitor)

1995-01-01

Numerical simulations of complex 3D time-dependent (unsteady) flows are becoming increasingly feasible because of the progress in computing systems. Unfortunately, many existing flow visualization systems were developed for time-independent (steady) solutions and do not adequately depict solutions from unsteady flow simulations. Furthermore, most systems only handle one time step of the solutions individually and do not consider the time-dependent nature of the solutions. For example, instantaneous streamlines are computed by tracking the particles using one time step of the solution. However, for streaklines and timelines, particles need to be tracked through all time steps. Streaklines can reveal quite different information about the flow than those revealed by instantaneous streamlines. Comparisons of instantaneous streamlines with dynamic streaklines are shown. For a complex 3D flow simulation, it is common to generate a grid system with several millions of grid points and to have tens of thousands of time steps. The disk requirement for storing the flow data can easily be tens of gigabytes. Visualizing solutions of this magnitude is a challenging problem with today's computer hardware technology. Even interactive visualization of one time step of the flow data can be a problem for some existing flow visualization systems because of the size of the grid. Current approaches for visualizing complex 3D time-dependent CFD solutions are described. The flow visualization system developed at NASA Ames Research Center to compute time-dependent particle traces from unsteady CFD solutions is described. The system computes particle traces (streaklines) by integrating through the time steps. This system has been used by several NASA scientists to visualize their CFD time-dependent solutions. The flow visualization capabilities of this system are described, and visualization results are shown.

Charge ordering in two-dimensional ionic liquids

NASA Astrophysics Data System (ADS)

Perera, Aurélien; Urbic, Tomaz

2018-04-01

The structural properties of model two-dimensional (2D) ionic liquids are examined, with a particular focus on the charge ordering process, with the use of computer simulation and integral equation theories. The influence of the logarithmic form of the Coulomb interaction, versus that of a 3D screened interaction form, is analysed. Charge order is found to hold and to be analogous for both interaction models, despite their very different form. The influence of charge ordering in the low density regime is discussed in relation to well known properties of 2D Coulomb fluids, such as the Kosterlitz-Thouless transition and criticality. The present study suggests the existence of a stable thermodynamic labile cluster phase, implying the existence of a liquid-liquid "transition" above the liquid-gas binodal. The liquid-gas and Kosterlitz-Thouless transitions would then take place inside the predicted cluster phase.

TiD-Introducing and Benchmarking an Event-Delivery System for Brain-Computer Interfaces.

PubMed

Breitwieser, Christian; Tavella, Michele; Schreuder, Martijn; Cincotti, Febo; Leeb, Robert; Muller-Putz, Gernot R

2017-12-01

In this paper, we present and analyze an event distribution system for brain-computer interfaces. Events are commonly used to mark and describe incidents during an experiment and are therefore critical for later data analysis or immediate real-time processing. The presented approach, called Tools for brain-computer interaction interface D (TiD), delivers messages in XML format via a buslike system using transmission control protocol connections or shared memory. A dedicated server dispatches TiD messages to distributed or local clients. The TiD message is designed to be flexible and contains time stamps for event synchronization, whereas events describe incidents, which occur during an experiment. TiD was tested extensively toward stability and latency. The effect of an occurring event jitter was analyzed and benchmarked on a reference implementation under different conditions as gigabit and 100-Mb Ethernet or Wi-Fi with a different number of event receivers. A 3-dB signal attenuation, which occurs when averaging jitter influenced trials aligned by events, is starting to become visible at around 1-2 kHz in the case of a gigabit connection. Mean event distribution times across operating systems are ranging from 0.3 to 0.5ms for a gigabit network connection for 10 6 events. Results for other environmental conditions are available in this paper. References already using TiD for event distribution are provided showing the applicability of TiD for event delivery with distributed or local clients.

Multi-Fidelity Uncertainty Propagation for Cardiovascular Modeling

NASA Astrophysics Data System (ADS)

Fleeter, Casey; Geraci, Gianluca; Schiavazzi, Daniele; Kahn, Andrew; Marsden, Alison

2017-11-01

Hemodynamic models are successfully employed in the diagnosis and treatment of cardiovascular disease with increasing frequency. However, their widespread adoption is hindered by our inability to account for uncertainty stemming from multiple sources, including boundary conditions, vessel material properties, and model geometry. In this study, we propose a stochastic framework which leverages three cardiovascular model fidelities: 3D, 1D and 0D models. 3D models are generated from patient-specific medical imaging (CT and MRI) of aortic and coronary anatomies using the SimVascular open-source platform, with fluid structure interaction simulations and Windkessel boundary conditions. 1D models consist of a simplified geometry automatically extracted from the 3D model, while 0D models are obtained from equivalent circuit representations of blood flow in deformable vessels. Multi-level and multi-fidelity estimators from Sandia's open-source DAKOTA toolkit are leveraged to reduce the variance in our estimated output quantities of interest while maintaining a reasonable computational cost. The performance of these estimators in terms of computational cost reductions is investigated for a variety of output quantities of interest, including global and local hemodynamic indicators. Sandia National Labs is a multimission laboratory managed and operated by NTESS, LLC, for the U.S. DOE under contract DE-NA0003525. Funding for this project provided by NIH-NIBIB R01 EB018302.

Anatomy of emotion: a 3D study of facial mimicry.

PubMed

Ferrario, V F; Sforza, C

2007-01-01

Alterations in facial motion severely impair the quality of life and social interaction of patients, and an objective grading of facial function is necessary. A method for the non-invasive detection of 3D facial movements was developed. Sequences of six standardized facial movements (maximum smile; free smile; surprise with closed mouth; surprise with open mouth; right side eye closure; left side eye closure) were recorded in 20 healthy young adults (10 men, 10 women) using an optoelectronic motion analyzer. For each subject, 21 cutaneous landmarks were identified by 2-mm reflective markers, and their 3D movements during each facial animation were computed. Three repetitions of each expression were recorded (within-session error), and four separate sessions were used (between-session error). To assess the within-session error, the technical error of the measurement (random error, TEM) was computed separately for each sex, movement and landmark. To assess the between-session repeatability, the standard deviation among the mean displacements of each landmark (four independent sessions) was computed for each movement. TEM for the single landmarks ranged between 0.3 and 9.42 mm (intrasession error). The sex- and movement-related differences were statistically significant (two-way analysis of variance, p=0.003 for sex comparison, p=0.009 for the six movements, p<0.001 for the sex x movement interaction). Among four different (independent) sessions, the left eye closure had the worst repeatability, the right eye closure had the best one; the differences among various movements were statistically significant (one-way analysis of variance, p=0.041). In conclusion, the current protocol demonstrated a sufficient repeatability for a future clinical application. Great care should be taken to assure a consistent marker positioning in all the subjects.

Multi-Dimensional Simulation of LWR Fuel Behavior in the BISON Fuel Performance Code

NASA Astrophysics Data System (ADS)

Williamson, R. L.; Capps, N. A.; Liu, W.; Rashid, Y. R.; Wirth, B. D.

2016-11-01

Nuclear fuel operates in an extreme environment that induces complex multiphysics phenomena occurring over distances ranging from inter-atomic spacing to meters, and times scales ranging from microseconds to years. To simulate this behavior requires a wide variety of material models that are often complex and nonlinear. The recently developed BISON code represents a powerful fuel performance simulation tool based on its material and physical behavior capabilities, finite-element versatility of spatial representation, and use of parallel computing. The code can operate in full three dimensional (3D) mode, as well as in reduced two dimensional (2D) modes, e.g., axisymmetric radial-axial ( R- Z) or plane radial-circumferential ( R- θ), to suit the application and to allow treatment of global and local effects. A BISON case study was used to illustrate analysis of Pellet Clad Mechanical Interaction failures from manufacturing defects using combined 2D and 3D analyses. The analysis involved commercial fuel rods and demonstrated successful computation of metrics of interest to fuel failures, including cladding peak hoop stress and strain energy density. In comparison with a failure threshold derived from power ramp tests, results corroborate industry analyses of the root cause of the pellet-clad interaction failures and illustrate the importance of modeling 3D local effects around fuel pellet defects, which can produce complex effects including cold spots in the cladding, stress concentrations, and hot spots in the fuel that can lead to enhanced cladding degradation such as hydriding, oxidation, CRUD formation, and stress corrosion cracking.

Multi-Dimensional Simulation of LWR Fuel Behavior in the BISON Fuel Performance Code

DOE PAGES

Williamson, R. L.; Capps, N. A.; Liu, W.; ...

2016-09-27

Nuclear fuel operates in an extreme environment that induces complex multiphysics phenomena occurring over distances ranging from inter-atomic spacing to meters, and times scales ranging from microseconds to years. To simulate this behavior requires a wide variety of material models that are often complex and nonlinear. The recently developed BISON code represents a powerful fuel performance simulation tool based on its material and physical behavior capabilities, finite-element versatility of spatial representation, and use of parallel computing. The code can operate in full three dimensional (3D) mode, as well as in reduced two dimensional (2D) modes, e.g., axisymmetric radial-axial (R-Z) ormore » plane radial-circumferential (R-θ), to suit the application and to allow treatment of global and local effects. A BISON case study was used in this paper to illustrate analysis of Pellet Clad Mechanical Interaction failures from manufacturing defects using combined 2D and 3D analyses. The analysis involved commercial fuel rods and demonstrated successful computation of metrics of interest to fuel failures, including cladding peak hoop stress and strain energy density. Finally, in comparison with a failure threshold derived from power ramp tests, results corroborate industry analyses of the root cause of the pellet-clad interaction failures and illustrate the importance of modeling 3D local effects around fuel pellet defects, which can produce complex effects including cold spots in the cladding, stress concentrations, and hot spots in the fuel that can lead to enhanced cladding degradation such as hydriding, oxidation, CRUD formation, and stress corrosion cracking.« less

Parallel Higher-order Finite Element Method for Accurate Field Computations in Wakefield and PIC Simulations

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

Candel, A.; Kabel, A.; Lee, L.

Over the past years, SLAC's Advanced Computations Department (ACD), under SciDAC sponsorship, has developed a suite of 3D (2D) parallel higher-order finite element (FE) codes, T3P (T2P) and Pic3P (Pic2P), aimed at accurate, large-scale simulation of wakefields and particle-field interactions in radio-frequency (RF) cavities of complex shape. The codes are built on the FE infrastructure that supports SLAC's frequency domain codes, Omega3P and S3P, to utilize conformal tetrahedral (triangular)meshes, higher-order basis functions and quadratic geometry approximation. For time integration, they adopt an unconditionally stable implicit scheme. Pic3P (Pic2P) extends T3P (T2P) to treat charged-particle dynamics self-consistently using the PIC (particle-in-cell)more » approach, the first such implementation on a conformal, unstructured grid using Whitney basis functions. Examples from applications to the International Linear Collider (ILC), Positron Electron Project-II (PEP-II), Linac Coherent Light Source (LCLS) and other accelerators will be presented to compare the accuracy and computational efficiency of these codes versus their counterparts using structured grids.« less

Interactive-cut: Real-time feedback segmentation for translational research.

PubMed

Egger, Jan; Lüddemann, Tobias; Schwarzenberg, Robert; Freisleben, Bernd; Nimsky, Christopher

2014-06-01

In this contribution, a scale-invariant image segmentation algorithm is introduced that "wraps" the algorithm's parameters for the user by its interactive behavior, avoiding the definition of "arbitrary" numbers that the user cannot really understand. Therefore, we designed a specific graph-based segmentation method that only requires a single seed-point inside the target-structure from the user and is thus particularly suitable for immediate processing and interactive, real-time adjustments by the user. In addition, color or gray value information that is needed for the approach can be automatically extracted around the user-defined seed point. Furthermore, the graph is constructed in such a way, so that a polynomial-time mincut computation can provide the segmentation result within a second on an up-to-date computer. The algorithm presented here has been evaluated with fixed seed points on 2D and 3D medical image data, such as brain tumors, cerebral aneurysms and vertebral bodies. Direct comparison of the obtained automatic segmentation results with costlier, manual slice-by-slice segmentations performed by trained physicians, suggest a strong medical relevance of this interactive approach. Copyright © 2014 Elsevier Ltd. All rights reserved.

Accelerated computer generated holography using sparse bases in the STFT domain.

PubMed

Blinder, David; Schelkens, Peter

2018-01-22

Computer-generated holography at high resolutions is a computationally intensive task. Efficient algorithms are needed to generate holograms at acceptable speeds, especially for real-time and interactive applications such as holographic displays. We propose a novel technique to generate holograms using a sparse basis representation in the short-time Fourier space combined with a wavefront-recording plane placed in the middle of the 3D object. By computing the point spread functions in the transform domain, we update only a small subset of the precomputed largest-magnitude coefficients to significantly accelerate the algorithm over conventional look-up table methods. We implement the algorithm on a GPU, and report a speedup factor of over 30. We show that this transform is superior over wavelet-based approaches, and show quantitative and qualitative improvements over the state-of-the-art WASABI method; we report accuracy gains of 2dB PSNR, as well improved view preservation.

The 3D Structure of the Immunoglobulin Heavy-Chain Locus: Implications for Long-Range Genomic Interactions

PubMed Central

Jhunjhunwala, Suchit; van Zelm, Menno C.; Peak, Mandy M.; Cutchin, Steve; Riblet, Roy; van Dongen, Jacques J.M.; Grosveld, Frank G.; Knoch, Tobias A.; Murre, Cornelis

2009-01-01

SUMMARY The immunoglobulin heavy-chain (Igh) locus is organized into distinct regions that contain multiple variable (VH), diversity (DH), joining (JH) and constant (CH) coding elements. How the Igh locus is structured in 3D space is unknown. To probe the topography of the Igh locus, spatial distance distributions were determined between 12 genomic markers that span the entire Igh locus. Comparison of the distance distributions to computer simulations of alternative chromatin arrangements predicted that the Igh locus is organized into compartments containing clusters of loops separated by linkers. Trilateration and triple-point angle measurements indicated the mean relative 3D positions of the VH, DH, JH, and CH elements, showed compartmentalization and striking conformational changes involving VH and DH-JH elements during early B cell development. In pro-B cells, the entire repertoire of VH regions (2 Mbp) appeared to have merged and juxtaposed to the DH elements, mechanistically permitting long-range genomic interactions to occur with relatively high frequency. PMID:18423198

Comparison of Traditional Methods with 3D Computer Models in the Instruction of Hepatobiliary Anatomy

ERIC Educational Resources Information Center

Keedy, Alexander W.; Durack, Jeremy C.; Sandhu, Parmbir; Chen, Eric M.; O'Sullivan, Patricia S.; Breiman, Richard S.

2011-01-01

This study was designed to determine whether an interactive three-dimensional presentation depicting liver and biliary anatomy is more effective for teaching medical students than a traditional textbook format presentation of the same material. Forty-six medical students volunteered for participation in this study. Baseline demographic…

AN INTERACTIVE DEMONSTRATION OF 3D COMPUTER-AIDED TOMOGRAPHY IMAGERY FOR INTERPRETING AND QUANTIFYING ANTHROPOGENIC IMPACTS TO MARINE BENTHIC COMMUNITIES

EPA Science Inventory

Two dimensional CT analysis has allowed the quantification of biologically derived structures (tubes and tunnels) within benthic sediments. The percent tube and tunnel area (PTTA) and the sediment bulk density (SXA) resulting from these activities have been shown be to highly cor...

Eye-tracking and EMG supported 3D Virtual Reality - an integrated tool for perceptual and motor development of children with severe physical disabilities: a research concept.

PubMed

Pulay, Márk Ágoston

2015-01-01

Letting children with severe physical disabilities (like Tetraparesis spastica) to get relevant motional experiences of appropriate quality and quantity is now the greatest challenge for us in the field of neurorehabilitation. These motional experiences may establish many cognitive processes, but may also cause additional secondary cognitive dysfunctions such as disorders in body image, figure invariance, visual perception, auditory differentiation, concentration, analytic and synthetic ways of thinking, visual memory etc. Virtual Reality is a technology that provides a sense of presence in a real environment with the help of 3D pictures and animations formed in a computer environment and enable the person to interact with the objects in that environment. One of our biggest challenges is to find a well suited input device (hardware) to let the children with severe physical disabilities to interact with the computer. Based on our own experiences and a thorough literature review we have come to the conclusion that an effective combination of eye-tracking and EMG devices should work well.

A package for 3-D unstructured grid generation, finite-element flow solution and flow field visualization

NASA Technical Reports Server (NTRS)

Parikh, Paresh; Pirzadeh, Shahyar; Loehner, Rainald

1990-01-01

A set of computer programs for 3-D unstructured grid generation, fluid flow calculations, and flow field visualization was developed. The grid generation program, called VGRID3D, generates grids over complex configurations using the advancing front method. In this method, the point and element generation is accomplished simultaneously, VPLOT3D is an interactive, menudriven pre- and post-processor graphics program for interpolation and display of unstructured grid data. The flow solver, VFLOW3D, is an Euler equation solver based on an explicit, two-step, Taylor-Galerkin algorithm which uses the Flux Corrected Transport (FCT) concept for a wriggle-free solution. Using these programs, increasingly complex 3-D configurations of interest to aerospace community were gridded including a complete Space Transportation System comprised of the space-shuttle orbitor, the solid-rocket boosters, and the external tank. Flow solutions were obtained on various configurations in subsonic, transonic, and supersonic flow regimes.

Evaluation of search strategies for microcalcifications and masses in 3D images

NASA Astrophysics Data System (ADS)

Eckstein, Miguel P.; Lago, Miguel A.; Abbey, Craig K.

2018-03-01

Medical imaging is quickly evolving towards 3D image modalities such as computed tomography (CT), magnetic resonance imaging (MRI) and digital breast tomosynthesis (DBT). These 3D image modalities add volumetric information but further increase the need for radiologists to search through the image data set. Although much is known about search strategies in 2D images less is known about the functional consequences of different 3D search strategies. We instructed readers to use two different search strategies: drillers had their eye movements restricted to a few regions while they quickly scrolled through the image stack, scanners explored through eye movements the 2D slices. We used real-time eye position monitoring to ensure observers followed the drilling or the scanning strategy while approximately preserving the percentage of the volumetric data covered by the useful field of view. We investigated search for two signals: a simulated microcalcification and a larger simulated mass. Results show an interaction between the search strategy and lesion type. In particular, scanning provided significantly better detectability for microcalcifications at the cost of 5 times more time to search while there was little change in the detectability for the larger simulated masses. Analyses of eye movements support the hypothesis that the effectiveness of a search strategy in 3D imaging arises from the interaction of the fixational sampling of visual information and the signals' visibility in the visual periphery.

Real-time 3D image reconstruction guidance in liver resection surgery

PubMed Central

Nicolau, Stephane; Pessaux, Patrick; Mutter, Didier; Marescaux, Jacques

2014-01-01

Background Minimally invasive surgery represents one of the main evolutions of surgical techniques. However, minimally invasive surgery adds difficulty that can be reduced through computer technology. Methods From a patient’s medical image [US, computed tomography (CT) or MRI], we have developed an Augmented Reality (AR) system that increases the surgeon’s intraoperative vision by providing a virtual transparency of the patient. AR is based on two major processes: 3D modeling and visualization of anatomical or pathological structures appearing in the medical image, and the registration of this visualization onto the real patient. We have thus developed a new online service, named Visible Patient, providing efficient 3D modeling of patients. We have then developed several 3D visualization and surgical planning software tools to combine direct volume rendering and surface rendering. Finally, we have developed two registration techniques, one interactive and one automatic providing intraoperative augmented reality view. Results From January 2009 to June 2013, 769 clinical cases have been modeled by the Visible Patient service. Moreover, three clinical validations have been realized demonstrating the accuracy of 3D models and their great benefit, potentially increasing surgical eligibility in liver surgery (20% of cases). From these 3D models, more than 50 interactive AR-assisted surgical procedures have been realized illustrating the potential clinical benefit of such assistance to gain safety, but also current limits that automatic augmented reality will overcome. Conclusions Virtual patient modeling should be mandatory for certain interventions that have now to be defined, such as liver surgery. Augmented reality is clearly the next step of the new surgical instrumentation but remains currently limited due to the complexity of organ deformations during surgery. Intraoperative medical imaging used in new generation of automated augmented reality should solve this issue thanks to the development of Hybrid OR. PMID:24812598

Guided wave energy trapping to detect hidden multilayer delamination damage

NASA Astrophysics Data System (ADS)

Leckey, Cara A. C.; Seebo, Jeffrey P.

2015-03-01

Nondestructive Evaluation (NDE) and Structural Health Monitoring (SHM) simulation tools capable of modeling three-dimensional (3D) realistic energy-damage interactions are needed for aerospace composites. Current practice in NDE/SHM simulation for composites commonly involves over-simplification of the material parameters and/or a simplified two-dimensional (2D) approach. The unique damage types that occur in composite materials (delamination, microcracking, etc) develop as complex 3D geometry features. This paper discusses the application of 3D custom ultrasonic simulation tools to study wave interaction with multilayer delamination damage in carbon-fiber reinforced polymer (CFRP) composites. In particular, simulation based studies of ultrasonic guided wave energy trapping due to multilayer delamination damage were performed. The simulation results show changes in energy trapping at the composite surface as additional delaminations are added through the composite thickness. The results demonstrate a potential approach for identifying the presence of hidden multilayer delamination damage in applications where only single-sided access to a component is available. The paper also describes recent advancements in optimizing the custom ultrasonic simulation code for increases in computation speed.

Human-computer interaction for alert warning and attention allocation systems of the multimodal watchstation

NASA Astrophysics Data System (ADS)

Obermayer, Richard W.; Nugent, William A.

2000-11-01

The SPAWAR Systems Center San Diego is currently developing an advanced Multi-Modal Watchstation (MMWS); design concepts and software from this effort are intended for transition to future United States Navy surface combatants. The MMWS features multiple flat panel displays and several modes of user interaction, including voice input and output, natural language recognition, 3D audio, stylus and gestural inputs. In 1999, an extensive literature review was conducted on basic and applied research concerned with alerting and warning systems. After summarizing that literature, a human computer interaction (HCI) designer's guide was prepared to support the design of an attention allocation subsystem (AAS) for the MMWS. The resultant HCI guidelines are being applied in the design of a fully interactive AAS prototype. An overview of key findings from the literature review, a proposed design methodology with illustrative examples, and an assessment of progress made in implementing the HCI designers guide are presented.

Predictive modeling of multicellular structure formation by using Cellular Particle Dynamics simulations

NASA Astrophysics Data System (ADS)

McCune, Matthew; Shafiee, Ashkan; Forgacs, Gabor; Kosztin, Ioan

2014-03-01

Cellular Particle Dynamics (CPD) is an effective computational method for describing and predicting the time evolution of biomechanical relaxation processes of multicellular systems. A typical example is the fusion of spheroidal bioink particles during post bioprinting structure formation. In CPD cells are modeled as an ensemble of cellular particles (CPs) that interact via short-range contact interactions, characterized by an attractive (adhesive interaction) and a repulsive (excluded volume interaction) component. The time evolution of the spatial conformation of the multicellular system is determined by following the trajectories of all CPs through integration of their equations of motion. CPD was successfully applied to describe and predict the fusion of 3D tissue construct involving identical spherical aggregates. Here, we demonstrate that CPD can also predict tissue formation involving uneven spherical aggregates whose volumes decrease during the fusion process. Work supported by NSF [PHY-0957914]. Computer time provided by the University of Missouri Bioinformatics Consortium.

Identification of interfaces involved in weak interactions with application to F-actin-aldolase rafts.

PubMed

Hu, Guiqing; Taylor, Dianne W; Liu, Jun; Taylor, Kenneth A

2018-03-01

Macromolecular interactions occur with widely varying affinities. Strong interactions form well defined interfaces but weak interactions are more dynamic and variable. Weak interactions can collectively lead to large structures such as microvilli via cooperativity and are often the precursors of much stronger interactions, e.g. the initial actin-myosin interaction during muscle contraction. Electron tomography combined with subvolume alignment and classification is an ideal method for the study of weak interactions because a 3-D image is obtained for the individual interactions, which subsequently are characterized collectively. Here we describe a method to characterize heterogeneous F-actin-aldolase interactions in 2-D rafts using electron tomography. By forming separate averages of the two constituents and fitting an atomic structure to each average, together with the alignment information which relates the raw motif to the average, an atomic model of each crosslink is determined and a frequency map of contact residues is computed. The approach should be applicable to any large structure composed of constituents that interact weakly and heterogeneously. Copyright © 2017 Elsevier Inc. All rights reserved.

Human eye haptics-based multimedia.

PubMed

Velandia, David; Uribe-Quevedo, Alvaro; Perez-Gutierrez, Byron

2014-01-01

Immersive and interactive multimedia applications offer complementary study tools in anatomy as users can explore 3D models while obtaining information about the organ, tissue or part being explored. Haptics increases the sense of interaction with virtual objects improving user experience in a more realistic manner. Common eye studying tools are books, illustrations, assembly models, and more recently these are being complemented with mobile apps whose 3D capabilities, computing power and customers are increasing. The goal of this project is to develop a complementary eye anatomy and pathology study tool using deformable models within a multimedia application, offering the students the opportunity for exploring the eye from up close and within with relevant information. Validation of the tool provided feedback on the potential of the development, along with suggestions on improving haptic feedback and navigation.

Realistic Modeling of Interaction of Quiet-Sun Magnetic Fields with the Chromosphere

NASA Technical Reports Server (NTRS)

Kitiashvili, I. N.; Kosovichev, A. G.; Mansour, N. N.; Wray, A. A.

2017-01-01

High­-resolution observations and 3D MHD simulations reveal intense interaction between the convection zone dynamics and the solar atmosphere on subarcsecond scales. To investigate processes of the dynamical coupling and energy exchange between the subsurface layers and the chromosphere we perform 3D radiative MHD modeling for a computational domain that includes the upper convection zone and the chromosphere, and investigate the structure and dynamics for different intensity of the photospheric magnetic flux. For comparison with observations, the simulation models have been used to calculate synthetic Stokes profiles of various spectral lines. The results show intense energy exchange through small­-scale magnetized vortex tubes rooted below the photosphere, which provide extra heating of the chromosphere, initiate shock waves, and small­-scale eruptions.

Computer-mediated communication: task performance and satisfaction.

PubMed

Simon, Andrew F

2006-06-01

The author assessed satisfaction and performance on 3 tasks (idea generation, intellective, judgment) among 75 dyads (N = 150) working through 1 of 3 modes of communication (instant messaging, videoconferencing, face to face). The author based predictions on the Media Naturalness Theory (N. Kock, 2001, 2002) and on findings from past researchers (e.g., D. M. DeRosa, C. Smith, & D. A. Hantula, in press) of the interaction between tasks and media. The present author did not identify task performance differences, although satisfaction with the medium was lower among those dyads communicating through an instant-messaging system than among those interacting face to face or through videoconferencing. The findings support the Media Naturalness Theory. The author discussed them in relation to the participants' frequent use of instant messaging and their familiarity with new communication media.

Shock-driven fluid-structure interaction for civil design

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

Wood, Stephen L; Deiterding, Ralf

The multiphysics fluid-structure interaction simulation of shock-loaded structures requires the dynamic coupling of a shock-capturing flow solver to a solid mechanics solver for large deformations. The Virtual Test Facility combines a Cartesian embedded boundary approach with dynamic mesh adaptation in a generic software framework of flow solvers using hydrodynamic finite volume upwind schemes that are coupled to various explicit finite element solid dynamics solvers (Deiterding et al., 2006). This paper gives a brief overview of the computational approach and presents first simulations that utilize the general purpose solid dynamics code DYNA3D for complex 3D structures of interest in civil engineering.more » Results from simulations of a reinforced column, highway bridge, multistory building, and nuclear reactor building are presented.« less

Utilisation of Wearable Computing for Space Programmes Test Activities Optimasation

NASA Astrophysics Data System (ADS)

Basso, V.; Lazzari, D.; Alemanni, M.

2004-08-01

New technologies are assuming a relevant importance in the Space business domain also in the Assembly Integration and Test (AIT) activities allowing process optimization and capability that were unthinkable only few years ago. This paper has the aim to describe Alenia Spazio (ALS) gained experience on the remote interaction techniques as a results of collaborations established both on European Communities (EC) initiatives, with Alenia Aeronautica (ALA) and Politecnico of Torino (POLITO). The H/W and S/W components performances increase and costs reduction due to the home computing massive utilization (especially demanded by the games business) together with the network technology possibility (offered by the web as well as the hi-speed links and the wireless communications) allow today to re-think the traditional AIT process activities in the light of the multimedia data exchange: graphical, voice video and by sure more in the future. Aerospace business confirm its innovation vocation which in the year '80 represents the cradle of the CAD systems and today is oriented to the 3D data visualization/ interaction technologies and remote visualisation/ interaction in collaborative way on a much more user friendly bases (i.e. not for specialists). Fig. 1 collects AIT extended scenario studied and adopted by ALS in these years. ALS experimented two possibilities of remote visualization/interaction: Portable [e.g. Fig.2 Personal Digital Assistant (PDA), Wearable] and walls (e.g.VR-Lab) screens as both 2D/3D visualisation and interaction devices which could support many types of traditional (mainly based on EGSE and PDM/CAD utilisation/reports) company internal AIT applications: 1. design review support 2. facility management 3. storage management 4. personnel training 5. integration sequences definition 6. assembly and test operations follow up 7. documentation review and external access to AIT activities for remote operations (e.g. tele-testing) EGSE Portable Clean room Walls PDM/CAD Tele-operations Product Control room External World

CAD system for footwear design based on whole real 3D data of last surface

NASA Astrophysics Data System (ADS)

Song, Wanzhong; Su, Xianyu

2000-10-01

Two major parts of application of CAD in footwear design are studied: the development of last surface; computer-aided design of planar shoe-template. A new quasi-experiential development algorithm of last surface based on triangulation approximation is presented. This development algorithm consumes less time and does not need any interactive operation for precisely development compared with other development algorithm of last surface. Based on this algorithm, a software, SHOEMAKERTM, which contains computer aided automatic measurement, automatic development of last surface and computer aide design of shoe-template has been developed.

The 3D Human Motion Control Through Refined Video Gesture Annotation

NASA Astrophysics Data System (ADS)

Jin, Yohan; Suk, Myunghoon; Prabhakaran, B.

In the beginning of computer and video game industry, simple game controllers consisting of buttons and joysticks were employed, but recently game consoles are replacing joystick buttons with novel interfaces such as the remote controllers with motion sensing technology on the Nintendo Wii [1] Especially video-based human computer interaction (HCI) technique has been applied to games, and the representative game is 'Eyetoy' on the Sony PlayStation 2. Video-based HCI technique has great benefit to release players from the intractable game controller. Moreover, in order to communicate between humans and computers, video-based HCI is very crucial since it is intuitive, easy to get, and inexpensive. On the one hand, extracting semantic low-level features from video human motion data is still a major challenge. The level of accuracy is really dependent on each subject's characteristic and environmental noises. Of late, people have been using 3D motion-capture data for visualizing real human motions in 3D space (e.g, 'Tiger Woods' in EA Sports, 'Angelina Jolie' in Bear-Wolf movie) and analyzing motions for specific performance (e.g, 'golf swing' and 'walking'). 3D motion-capture system ('VICON') generates a matrix for each motion clip. Here, a column is corresponding to a human's sub-body part and row represents time frames of data capture. Thus, we can extract sub-body part's motion only by selecting specific columns. Different from low-level feature values of video human motion, 3D human motion-capture data matrix are not pixel values, but is closer to human level of semantics.

A 3D, fully Eulerian, VOF-based solver to study the interaction between two fluids and moving rigid bodies using the fictitious domain method

NASA Astrophysics Data System (ADS)

Pathak, Ashish; Raessi, Mehdi

2016-04-01

We present a three-dimensional (3D) and fully Eulerian approach to capturing the interaction between two fluids and moving rigid structures by using the fictitious domain and volume-of-fluid (VOF) methods. The solid bodies can have arbitrarily complex geometry and can pierce the fluid-fluid interface, forming contact lines. The three-phase interfaces are resolved and reconstructed by using a VOF-based methodology. Then, a consistent scheme is employed for transporting mass and momentum, allowing for simulations of three-phase flows of large density ratios. The Eulerian approach significantly simplifies numerical resolution of the kinematics of rigid bodies of complex geometry and with six degrees of freedom. The fluid-structure interaction (FSI) is computed using the fictitious domain method. The methodology was developed in a message passing interface (MPI) parallel framework accelerated with graphics processing units (GPUs). The computationally intensive solution of the pressure Poisson equation is ported to GPUs, while the remaining calculations are performed on CPUs. The performance and accuracy of the methodology are assessed using an array of test cases, focusing individually on the flow solver and the FSI in surface-piercing configurations. Finally, an application of the proposed methodology in simulations of the ocean wave energy converters is presented.

Nonlinear plasma wave models in 3D fluid simulations of laser-plasma interaction

NASA Astrophysics Data System (ADS)

Chapman, Thomas; Berger, Richard; Arrighi, Bill; Langer, Steve; Banks, Jeffrey; Brunner, Stephan

2017-10-01

Simulations of laser-plasma interaction (LPI) in inertial confinement fusion (ICF) conditions require multi-mm spatial scales due to the typical laser beam size and durations of order 100 ps in order for numerical laser reflectivities to converge. To be computationally achievable, these scales necessitate a fluid-like treatment of light and plasma waves with a spatial grid size on the order of the light wave length. Plasma waves experience many nonlinear phenomena not naturally described by a fluid treatment, such as frequency shifts induced by trapping, a nonlinear (typically suppressed) Landau damping, and mode couplings leading to instabilities that can cause the plasma wave to decay rapidly. These processes affect the onset and saturation of stimulated Raman and Brillouin scattering, and are of direct interest to the modeling and prediction of deleterious LPI in ICF. It is not currently computationally feasible to simulate these Debye length-scale phenomena in 3D across experimental scales. Analytically-derived and/or numerically benchmarked models of processes occurring at scales finer than the fluid simulation grid offer a path forward. We demonstrate the impact of a range of kinetic processes on plasma reflectivity via models included in the LPI simulation code pF3D. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Studying Axon-Astrocyte Functional Interactions by 3D Two-Photon Ca2+ Imaging: A Practical Guide to Experiments and "Big Data" Analysis.

PubMed

Savtchouk, Iaroslav; Carriero, Giovanni; Volterra, Andrea

2018-01-01

Recent advances in fast volumetric imaging have enabled rapid generation of large amounts of multi-dimensional functional data. While many computer frameworks exist for data storage and analysis of the multi-gigabyte Ca 2+ imaging experiments in neurons, they are less useful for analyzing Ca 2+ dynamics in astrocytes, where transients do not follow a predictable spatio-temporal distribution pattern. In this manuscript, we provide a detailed protocol and commentary for recording and analyzing three-dimensional (3D) Ca 2+ transients through time in GCaMP6f-expressing astrocytes of adult brain slices in response to axonal stimulation, using our recently developed tools to perform interactive exploration, filtering, and time-correlation analysis of the transients. In addition to the protocol, we release our in-house software tools and discuss parameters pertinent to conducting axonal stimulation/response experiments across various brain regions and conditions. Our software tools are available from the Volterra Lab webpage at https://wwwfbm.unil.ch/dnf/group/glia-an-active-synaptic-partner/member/volterra-andrea-volterra in the form of software plugins for Image J (NIH)-a de facto standard in scientific image analysis. Three programs are available: MultiROI_TZ_profiler for interactive graphing of several movable ROIs simultaneously, Gaussian_Filter5D for Gaussian filtering in several dimensions, and Correlation_Calculator for computing various cross-correlation parameters on voxel collections through time.

Irmpd Action Spectroscopy and Computational Approaches to Elucidate Gas-Phase Structures and Energetics of 2'-DEOXYCYTIDINE and Cytidine Sodium Complexes

NASA Astrophysics Data System (ADS)

Zhu, Yanlong; Hamlow, Lucas; He, Chenchen; Gao, Juehan; Oomens, Jos; Rodgers, M. T.

2016-06-01

The local structures of DNA and RNA are influenced by protonation, deprotonation and noncovalent interactions with cations. In order to determine the effects of Na+ cationization on the gas-phase structures of 2'-deoxycytidine, [dCyd+Na]+, and cytidine, [Cyd+Na]+, infrared multiple photon dissociation (IRMPD) action spectra of these sodium cationized nucleosides are measured over the range extending from 500 to 1850 wn using the FELIX free electron laser. Complementary electronic structure calculations are performed to determine the stable low-energy conformations of these complexes. Geometry optimizations, frequency analyses, and IR spectra of these species are determined at the B3LYP/6-311+G(d,p) level of theory. Single-point energies are calculated at the B3LYP/6-311+G(2d,2p) level of theory to determine the relative stabilities of these conformations. Comparison of the measure IRMPD action spectra and computed linear IR spectra enable the conformations accessed in the experiments to be elucidated. For both cytosine nucleosides, tridentate binding of the Na+ cation to the O2, O4' and O5' atoms of the nucleobase and sugar is observed. Present results for the sodium cationized nucleosides are compared to results for the analogous protonated forms of these nucleosides to elucidate the effects of multiple chelating interactions with the sodium cation vs. hydrogen bonding interactions in the protonated systems on the structures and stabilities of these nucleosides.

Person and gesture tracking with smart stereo cameras

NASA Astrophysics Data System (ADS)

Gordon, Gaile; Chen, Xiangrong; Buck, Ron

2008-02-01

Physical security increasingly involves sophisticated, real-time visual tracking of a person's location inside a given environment, often in conjunction with biometrics and other security-related technologies. However, demanding real-world conditions like crowded rooms, changes in lighting and physical obstructions have proved incredibly challenging for 2D computer vision technology. In contrast, 3D imaging technology is not affected by constant changes in lighting and apparent color, and thus allows tracking accuracy to be maintained in dynamically lit environments. In addition, person tracking with a 3D stereo camera can provide the location and movement of each individual very precisely, even in a very crowded environment. 3D vision only requires that the subject be partially visible to a single stereo camera to be correctly tracked; multiple cameras are used to extend the system's operational footprint, and to contend with heavy occlusion. A successful person tracking system, must not only perform visual analysis robustly, but also be small, cheap and consume relatively little power. The TYZX Embedded 3D Vision systems are perfectly suited to provide the low power, small footprint, and low cost points required by these types of volume applications. Several security-focused organizations, including the U.S Government, have deployed TYZX 3D stereo vision systems in security applications. 3D image data is also advantageous in the related application area of gesture tracking. Visual (uninstrumented) tracking of natural hand gestures and movement provides new opportunities for interactive control including: video gaming, location based entertainment, and interactive displays. 2D images have been used to extract the location of hands within a plane, but 3D hand location enables a much broader range of interactive applications. In this paper, we provide some background on the TYZX smart stereo cameras platform, describe the person tracking and gesture tracking systems implemented on this platform, and discuss some deployed applications.

Development of an E-Prime Based Computer Simulation of an Interactive Human Rights Violation Negotiation Script (Developpement d’un Programme de Simulation par Ordinateur Fonde sur le Logiciel E Prime pour la Negociation Interactive en cas de Violation des Droits de la Personne)

DTIC Science & Technology

2010-12-01

Base ( CFB ) Kingston. The computer simulation developed in this project is intended to be used for future research and as a possible training platform...DRDC Toronto No. CR 2010-055 Development of an E-Prime based computer simulation of an interactive Human Rights Violation negotiation script...Abstract This report describes the method of developing an E-Prime computer simulation of an interactive Human Rights Violation (HRV) negotiation. An

Three-dimensional spatiotemporal features for fast content-based retrieval of focal liver lesions.

PubMed

Roy, Sharmili; Chi, Yanling; Liu, Jimin; Venkatesh, Sudhakar K; Brown, Michael S

2014-11-01

Content-based image retrieval systems for 3-D medical datasets still largely rely on 2-D image-based features extracted from a few representative slices of the image stack. Most 2 -D features that are currently used in the literature not only model a 3-D tumor incompletely but are also highly expensive in terms of computation time, especially for high-resolution datasets. Radiologist-specified semantic labels are sometimes used along with image-based 2-D features to improve the retrieval performance. Since radiological labels show large interuser variability, are often unstructured, and require user interaction, their use as lesion characterizing features is highly subjective, tedious, and slow. In this paper, we propose a 3-D image-based spatiotemporal feature extraction framework for fast content-based retrieval of focal liver lesions. All the features are computer generated and are extracted from four-phase abdominal CT images. Retrieval performance and query processing times for the proposed framework is evaluated on a database of 44 hepatic lesions comprising of five pathological types. Bull's eye percentage score above 85% is achieved for three out of the five lesion pathologies and for 98% of query lesions, at least one same type of lesion is ranked among the top two retrieved results. Experiments show that the proposed system's query processing is more than 20 times faster than other already published systems that use 2-D features. With fast computation time and high retrieval accuracy, the proposed system has the potential to be used as an assistant to radiologists for routine hepatic tumor diagnosis.

Computational methods for 2D materials: discovery, property characterization, and application design.

PubMed

Paul, J T; Singh, A K; Dong, Z; Zhuang, H; Revard, B C; Rijal, B; Ashton, M; Linscheid, A; Blonsky, M; Gluhovic, D; Guo, J; Hennig, R G

2017-11-29

The discovery of two-dimensional (2D) materials comes at a time when computational methods are mature and can predict novel 2D materials, characterize their properties, and guide the design of 2D materials for applications. This article reviews the recent progress in computational approaches for 2D materials research. We discuss the computational techniques and provide an overview of the ongoing research in the field. We begin with an overview of known 2D materials, common computational methods, and available cyber infrastructures. We then move onto the discovery of novel 2D materials, discussing the stability criteria for 2D materials, computational methods for structure prediction, and interactions of monolayers with electrochemical and gaseous environments. Next, we describe the computational characterization of the 2D materials' electronic, optical, magnetic, and superconducting properties and the response of the properties under applied mechanical strain and electrical fields. From there, we move on to discuss the structure and properties of defects in 2D materials, and describe methods for 2D materials device simulations. We conclude by providing an outlook on the needs and challenges for future developments in the field of computational research for 2D materials.

Computational methods for 2D materials: discovery, property characterization, and application design

NASA Astrophysics Data System (ADS)

Paul, J. T.; Singh, A. K.; Dong, Z.; Zhuang, H.; Revard, B. C.; Rijal, B.; Ashton, M.; Linscheid, A.; Blonsky, M.; Gluhovic, D.; Guo, J.; Hennig, R. G.

2017-11-01

The discovery of two-dimensional (2D) materials comes at a time when computational methods are mature and can predict novel 2D materials, characterize their properties, and guide the design of 2D materials for applications. This article reviews the recent progress in computational approaches for 2D materials research. We discuss the computational techniques and provide an overview of the ongoing research in the field. We begin with an overview of known 2D materials, common computational methods, and available cyber infrastructures. We then move onto the discovery of novel 2D materials, discussing the stability criteria for 2D materials, computational methods for structure prediction, and interactions of monolayers with electrochemical and gaseous environments. Next, we describe the computational characterization of the 2D materials’ electronic, optical, magnetic, and superconducting properties and the response of the properties under applied mechanical strain and electrical fields. From there, we move on to discuss the structure and properties of defects in 2D materials, and describe methods for 2D materials device simulations. We conclude by providing an outlook on the needs and challenges for future developments in the field of computational research for 2D materials.

Techniques for the rapid display and manipulation of 3-D biomedical data.

PubMed

Goldwasser, S M; Reynolds, R A; Talton, D A; Walsh, E S

1988-01-01

The use of fully interactive 3-D workstations with true real-time performance will become increasingly common as technology matures and economical commercial systems become available. This paper provides a comprehensive introduction to high speed approaches to the display and manipulation of 3-D medical objects obtained from tomographic data acquisition systems such as CT, MR, and PET. A variety of techniques are outlined including the use of software on conventional minicomputers, hardware assist devices such as array processors and programmable frame buffers, and special purpose computer architecture for dedicated high performance systems. While both algorithms and architectures are addressed, the major theme centers around the utilization of hardware-based approaches including parallel processors for the implementation of true real-time systems.

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.

The rendering context for stereoscopic 3D web

NASA Astrophysics Data System (ADS)

Chen, Qinshui; Wang, Wenmin; Wang, Ronggang

2014-03-01

3D technologies on the Web has been studied for many years, but they are basically monoscopic 3D. With the stereoscopic technology gradually maturing, we are researching to integrate the binocular 3D technology into the Web, creating a stereoscopic 3D browser that will provide users with a brand new experience of human-computer interaction. In this paper, we propose a novel approach to apply stereoscopy technologies to the CSS3 3D Transforms. Under our model, each element can create or participate in a stereoscopic 3D rendering context, in which 3D Transforms such as scaling, translation and rotation, can be applied and be perceived in a truly 3D space. We first discuss the underlying principles of stereoscopy. After that we discuss how these principles can be applied to the Web. A stereoscopic 3D browser with backward compatibility is also created for demonstration purposes. We take advantage of the open-source WebKit project, integrating the 3D display ability into the rendering engine of the web browser. For each 3D web page, our 3D browser will create two slightly different images, each representing the left-eye view and right-eye view, both to be combined on the 3D display to generate the illusion of depth. And as the result turns out, elements can be manipulated in a truly 3D space.

Interactive 3D segmentation of the prostate in magnetic resonance images using shape and local appearance similarity analysis

NASA Astrophysics Data System (ADS)

Shahedi, Maysam; Fenster, Aaron; Cool, Derek W.; Romagnoli, Cesare; Ward, Aaron D.

2013-03-01

3D segmentation of the prostate in medical images is useful to prostate cancer diagnosis and therapy guidance, but is time-consuming to perform manually. Clinical translation of computer-assisted segmentation algorithms for this purpose requires a comprehensive and complementary set of evaluation metrics that are informative to the clinical end user. We have developed an interactive 3D prostate segmentation method for 1.5T and 3.0T T2-weighted magnetic resonance imaging (T2W MRI) acquired using an endorectal coil. We evaluated our method against manual segmentations of 36 3D images using complementary boundary-based (mean absolute distance; MAD), regional overlap (Dice similarity coefficient; DSC) and volume difference (ΔV) metrics. Our technique is based on inter-subject prostate shape and local boundary appearance similarity. In the training phase, we calculated a point distribution model (PDM) and a set of local mean intensity patches centered on the prostate border to capture shape and appearance variability. To segment an unseen image, we defined a set of rays - one corresponding to each of the mean intensity patches computed in training - emanating from the prostate centre. We used a radial-based search strategy and translated each mean intensity patch along its corresponding ray, selecting as a candidate the boundary point with the highest normalized cross correlation along each ray. These boundary points were then regularized using the PDM. For the whole gland, we measured a mean+/-std MAD of 2.5+/-0.7 mm, DSC of 80+/-4%, and ΔV of 1.1+/-8.8 cc. We also provided an anatomic breakdown of these metrics within the prostatic base, mid-gland, and apex.

Characterization of Unsteady Flow Structures Around Tandem Cylinders for Component Interaction Studies in Airframe Noise

NASA Technical Reports Server (NTRS)

Jenkins, Luther N.; Khorrami, Mehdi R.; Choudhari, Meelan M.; McGinley, Catherine B.

2005-01-01

A joint computational and experimental study has been performed at NASA Langley Research Center to investigate the unsteady flow generated by the components of an aircraft landing gear system. Because the flow field surrounding a full landing gear is so complex, the study was conducted on a simplified geometry consisting of two cylinders in tandem arrangement to isolate and characterize the pertinent flow phenomena. This paper focuses on the experimental effort where surface pressures, 2-D Particle Image Velocimetry, and hot-wire anemometry were used to document the flow interaction around the two cylinders at a Reynolds Number of 1.66 x 10(exp 5), based on cylinder diameter, and cylinder spacing-todiameter ratios, L/D, of 1.435 and 3.70. Transition strips were applied to the forward cylinder to produce a turbulent boundary layer upstream of the flow separation. For these flow conditions and L/D ratios, surface pressures on both the forward and rear cylinders show the effects of L/D on flow symmetry, base pressure, and the location of flow separation and attachment. Mean velocities and instantaneous vorticity obtained from the PIV data are used to examine the flow structure between and aft of the cylinders. Shedding frequencies and spectra obtained using hot-wire anemometry are presented. These results are compared with unsteady, Reynolds-Averaged Navier-Stokes (URANS) computations for the same configuration in a companion paper by Khorrami, Choudhari, Jenkins, and McGinley (2005). The experimental dataset produced in this study provides information to better understand the mechanisms associated with component interaction noise, develop and validate time-accurate computer methods used to calculate the unsteady flow field, and assist in modeling of the radiated noise from landing gears.

Visualization and Tracking of Parallel CFD Simulations

NASA Technical Reports Server (NTRS)

Vaziri, Arsi; Kremenetsky, Mark

1995-01-01

We describe a system for interactive visualization and tracking of a 3-D unsteady computational fluid dynamics (CFD) simulation on a parallel computer. CM/AVS, a distributed, parallel implementation of a visualization environment (AVS) runs on the CM-5 parallel supercomputer. A CFD solver is run as a CM/AVS module on the CM-5. Data communication between the solver, other parallel visualization modules, and a graphics workstation, which is running AVS, are handled by CM/AVS. Partitioning of the visualization task, between CM-5 and the workstation, can be done interactively in the visual programming environment provided by AVS. Flow solver parameters can also be altered by programmable interactive widgets. This system partially removes the requirement of storing large solution files at frequent time steps, a characteristic of the traditional 'simulate (yields) store (yields) visualize' post-processing approach.

Design and Evaluation of Fusion Approach for Combining Brain and Gaze Inputs for Target Selection

PubMed Central

Évain, Andéol; Argelaguet, Ferran; Casiez, Géry; Roussel, Nicolas; Lécuyer, Anatole

2016-01-01

Gaze-based interfaces and Brain-Computer Interfaces (BCIs) allow for hands-free human–computer interaction. In this paper, we investigate the combination of gaze and BCIs. We propose a novel selection technique for 2D target acquisition based on input fusion. This new approach combines the probabilistic models for each input, in order to better estimate the intent of the user. We evaluated its performance against the existing gaze and brain–computer interaction techniques. Twelve participants took part in our study, in which they had to search and select 2D targets with each of the evaluated techniques. Our fusion-based hybrid interaction technique was found to be more reliable than the previous gaze and BCI hybrid interaction techniques for 10 participants over 12, while being 29% faster on average. However, similarly to what has been observed in hybrid gaze-and-speech interaction, gaze-only interaction technique still provides the best performance. Our results should encourage the use of input fusion, as opposed to sequential interaction, in order to design better hybrid interfaces. PMID:27774048

Thermodynamics of Nucleic Acid ‘Shape Readout’ by an Aminosugar†

PubMed Central

Xi, Hongjuan; Davis, Erik; Ranjan, Nihar; Xue, Liang; Hyde-Volpe, David; Arya, Dev P.

2012-01-01

Recognition of nucleic acids is important for our understanding of nucleic acid structure as well as for our understanding of nucleic acid-protein interactions. In addition to the direct readout mechanisms of nucleic acids such as H-bonding, shape recognition of nucleic acids is being increasingly recognized to play an equally important role in DNA recognition. Competition Dialysis, UV, Flourescent Intercalator displacement (FID), Computational Docking, and calorimetry studies were conducted to study the interaction of neomycin with a variety of nucleic acid conformations (shapes). At pH 5.5, these results suggest: (1) Neomycin binds three RNA structures (16S A site rRNA, poly(rA)•poly(rA), and poly(rA)•poly(rU)) with high affinities, Ka~107M−1. (2) The binding of neomycin to A-form GC-rich oligomer d(A2G15C15T2)2 has comparable affinity to RNA structures. (3) The binding of neomycin to DNA•RNA hybrids shows a three-fold variance attributable to their structural differences (poly(dA) •poly(rU), Ka=9.4×106M−1 and poly(rA)•poly(dT), Ka=3.1×106M−1). (4) The interaction of neomycin with DNA triplex poly(dA)•2poly(dT) yields a binding affinity of Ka=2.4×105M−1. (5) Poly(dA-dT)2 showed the lowest association constant for all nucleic acids studied (Ka=<105). (6) Neomycin binds to G-quadruplexes with Ka~104-105M−1. (7) Computational studies show that the decrease in major groove width in the B to A transition correlates with increasing neomycin affinity. Neomycin’s affinity for various nucleic acid structures can be ranked as follows, RNAs and GC-rich d(A2G15C15T2)2 structures > poly(dA)•poly(rU) > poly(rA)•poly(dT) > T•A-T triplex , G-quadruplexes, B-form AT-rich or GC-rich DNA sequences. The results illustrate the first example of a small molecule based ‘shape readout’ of different nucleic acid conformations. PMID:21863895

An Interactive Computer Aided Design and Analysis Package.

DTIC Science & Technology

1986-03-01

Al-A167 114 AN INTERACTIVE COMPUTER AIDED DESIGN MUD ANAILYSIS 1/𔃼 PACKAGE(U) NAVAL POSTGRADUATE SCHOOL NONTEREY CA T L EUALD "AR 86 UNCLSSIFIED F... SCHOOL Monterey, California DTIC .LECTE MAYOS THESIS AN INTERACTIVE COMPUTER AIDED DESIGN AND ANALYSIS PACKAGE by Terrence L. Ewald March 1986 jThesis...ORGANIZATION Naval Postgraduate School (if dAp90h81111) Naval Postgraduate School . 62A 6C. ADDRESS (0ty. State, and ZIP Code) 7b. ADDRESS (City State. and

The Application of Modeling and Simulation to the Behavioral Deficit of Autism

NASA Technical Reports Server (NTRS)

Anton, John J.

2010-01-01

This abstract describes a research effort to apply technological advances in virtual reality simulation and computer-based games to create behavioral modification programs for individuals with Autism Spectrum Disorder (ASD). The research investigates virtual social skills training within a 3D game environment to diminish the impact of ASD social impairments and to increase learning capacity for optimal intellectual capability. Individuals with autism will encounter prototypical social contexts via computer interface and will interact with 3D avatars with predefined roles within a game-like environment. Incremental learning objectives will combine to form a collaborative social environment. A secondary goal of the effort is to begin the research and development of virtual reality exercises aimed at triggering the release of neurotransmitters to promote critical aspects of synaptic maturation at an early age to change the course of the disease.

Mpeg2 codec HD improvements with medical and robotic imaging benefits

NASA Astrophysics Data System (ADS)

Picard, Wayne F. J.

2010-02-01

In this report, we propose an efficient scheme to use High Definition Television (HDTV) in a console or notebook format as a computer terminal in addition to their role as TV display unit. In the proposed scheme, we assume that the main computer is situated at a remote location. The computer raster in the remote server is compressed using an HD E- >Mpeg2 encoder and transmitted to the terminal at home. The built-in E->Mpeg2 decoder in the terminal decompresses the compressed bit stream, and displays the raster. The terminal will be fitted with a mouse and keyboard, through which the interaction with the remote computer server can be performed via a communications back channel. The terminal in a notebook format can thus be used as a high resolution computer and multimedia device. We will consider developments such as the required HD enhanced Mpeg2 resolution (E->Mpeg2) and its medical ramifications due to improvements on compressed image quality with 2D to 3D conversion (Mpeg3) and using the compressed Discrete Cosine Transform coefficients in the reality compression of vision and control of medical robotic surgeons.

Numerical simulation of swept-wing flows

NASA Technical Reports Server (NTRS)

Reed, Helen L.

1991-01-01

Efforts of the last six months to computationally model the transition process characteristics of flow over swept wings are described. Specifically, the crossflow instability and crossflow/Tollmien-Schlichting wave interactions are analyzed through the numerical solution of the full 3D Navier-Stokes equations including unsteadiness, curvature, and sweep. This approach is chosen because of the complexity of the problem and because it appears that linear stability theory is insufficient to explain the discrepancies between different experiments and between theory and experiment. The leading edge region of a swept wing is considered in a 3D spatial simulation with random disturbances as the initial conditions.

Developing 3D morphologies for simulating building energy demand in urban microclimates

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

New, Joshua Ryan; Omitaomu, Olufemi A.; Allen, Melissa R.

In order to simulate the effect of interactions between urban morphology and microclimate on demand for heating and cooling in buildings, we utilize source elevation data to create 3D building geometries at the neighborhood and city scale. Additionally, we use urban morphology concepts to design virtual morphologies for simulation scenarios in an undeveloped land parcel. Using these morphologies, we compute building-energy parameters such as the density for each surface and the frontal area index for each of the buildings to be able to effectively model the microclimate for the urban area.

Synthesis of novel anthraquinones: Molecular structure, molecular chemical reactivity descriptors and interactions with DNA as antibiotic and anti-cancer drugs

NASA Astrophysics Data System (ADS)

Al-Otaibi, Jamelah S.; EL Gogary, Tarek M.

2017-02-01

Anthraquinones are well-known anticancer drugs. Anthraquinones anticancer drugs carry out their cytotoxic activities through their interaction with DNA, and inhibition of topoisomerase II activity. Anthraquinones (AQ5 and AQ5H) were synthesized and studied with 1,5-DAAQ by computational and experimental tools. The purpose of this study is to shade more light on mechanism of interaction between anthraquinone DNA affinic agents and different types of DNA. This study will lead to gain of information useful for drug design and development. Molecular structures were optimized using DFT B3LYP/6-31 + G(d). Depending on intramolecular hydrogen bonding interactions four conformers of AQ5 were detected within the range of about 42 kcal/mol. Molecular reactivity of the anthraquinone compounds was explored using global and condensed descriptors (electrophilicity and Fukui functions). NMR and UV-VIS electronic absorption spectra of anthraquinones/DNA were investigated at the physiological pH. The interaction of the anthraquinones (AQ5 and AQ5H) were studied with different DNA namely, calf thymus DNA, (Poly[dA].Poly[dT]) and (Poly[dG].Poly[dC]). UV-VIS electronic absorption spectral data were employed to measure the affinity constants of drug/DNA binding using Scatchard analysis. NMR study confirms qualitatively the drug/DNA interaction in terms of peak shift and broadening.

Data Visualization and Animation Lab (DVAL) overview

NASA Technical Reports Server (NTRS)

Stacy, Kathy; Vonofenheim, Bill

1994-01-01

The general capabilities of the Langley Research Center Data Visualization and Animation Laboratory is described. These capabilities include digital image processing, 3-D interactive computer graphics, data visualization and analysis, video-rate acquisition and processing of video images, photo-realistic modeling and animation, video report generation, and color hardcopies. A specialized video image processing system is also discussed.

L2 Immersion in 3D Virtual Worlds: The Next Thing to Being There?

ERIC Educational Resources Information Center

Paillat, Edith

2014-01-01

Second Life is one of the many three-dimensional virtual environments accessible through a computer and a fast broadband connection. Thousands of participants connect to this platform to interact virtually with the world, join international communities of practice and, for some, role play groups. Unlike online role play games however, Second Life…

Language Learning Effects through the Integration of Synchronous Online Communication: The Case of Video Communication and Second Life

ERIC Educational Resources Information Center

Canto, Silvia; Jauregi Ondarra, Kristi

2017-01-01

This article attempts to shed some light on the possible learning benefits for language acquisition and intercultural development of authentic social interaction with expert peers through computer mediated communication (CMC) tools. The environments used in this study are video communication and the 3D virtual world "Second Life." For…

PACS-based interface for 3D anatomical structure visualization and surgical planning

NASA Astrophysics Data System (ADS)

Koehl, Christophe; Soler, Luc; Marescaux, Jacques

2002-05-01

The interpretation of radiological image is routine but it remains a rather difficult task for physicians. It requires complex mental processes, that permit translation from 2D slices into 3D localization and volume determination of visible diseases. An easier and more extensive visualization and exploitation of medical images can be reached through the use of computer-based systems that provide real help from patient admission to post-operative followup. In this way, we have developed a 3D visualization interface linked to a PACS database that allows manipulation and interaction on virtual organs delineated from CT-scan or MRI. This software provides the 3D real-time surface rendering of anatomical structures, an accurate evaluation of volumes and distances and the improvement of radiological image analysis and exam annotation through a negatoscope tool. It also provides a tool for surgical planning allowing the positioning of an interactive laparoscopic instrument and the organ resection. The software system could revolutionize the field of computerized imaging technology. Indeed, it provides a handy and portable tool for pre-operative and intra-operative analysis of anatomy and pathology in various medical fields. This constitutes the first step of the future development of augmented reality and surgical simulation systems.

3D Plenoptic PIV Measurements of a Shock Wave Boundary Layer Interaction

NASA Astrophysics Data System (ADS)

Thurow, Brian; Bolton, Johnathan; Arora, Nishul; Alvi, Farrukh

2016-11-01

Plenoptic particle image velocimetry (PIV) is a relatively new technique that uses the computational refocusing capability of a single plenoptic camera and volume illumination with a double-pulsed light source to measure the instantaneous 3D/3C velocity field of a flow field seeded with particles. In this work, plenoptic PIV is used to perform volumetric velocity field measurements of a shock-wave turbulent boundary layer interaction (SBLI). Experiments were performed in a Mach 2.0 flow with the SBLI produced by an unswept fin at 15°angle of attack. The measurement volume was 38 x 25 x 32 mm3 and illuminated with a 400 mJ/pulse Nd:YAG laser with 1.7 microsecond inter-pulse time. Conventional planar PIV measurements along two planes within the volume are used for comparison. 3D visualizations of the fin generated shock and subsequent SBLI are presented. The growth of the shock foot and separation region with increasing distance from the fin tip is observed and agrees with observations made using planar PIV. Instantaneous images depict 3D fluctuations in the position of the shock foot from one image to the next. The authors acknowledge the support of the Air Force Office of Scientific Research.

Investigation of anticancer properties of caffeinated complexes via computational chemistry methods

NASA Astrophysics Data System (ADS)

Sayin, Koray; Üngördü, Ayhan

2018-03-01

Computational investigations were performed for 1,3,7-trimethylpurine-2,6-dione, 3,7-dimethylpurine-2,6-dione, their Ru(II) and Os(III) complexes. B3LYP/6-311 ++G(d,p)(LANL2DZ) level was used in numerical calculations. Geometric parameters, IR spectrum, 1H-, 13C and 15N NMR spectrum were examined in detail. Additionally, contour diagram of frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP) maps, MEP contour and some quantum chemical descriptors were used in the determination of reactivity rankings and active sites. The electron density on the surface was similar to each other in studied complexes. Quantum chemical descriptors were investigated and the anticancer activity of complexes were more than cisplatin and their ligands. Additionally, molecular docking calculations were performed in water between related complexes and a protein (ID: 3WZE). The most interact complex was found as Os complex. The interaction energy was calculated as 342.9 kJ/mol.

Computed secondary-particle energy spectra following nonelastic neutron interactions with C-12 for E(n) between 15 and 60 MeV: Comparisons of results from two calculational methods

NASA Astrophysics Data System (ADS)

Dickens, J. K.

1991-04-01

The organic scintillation detector response code SCINFUL has been used to compute secondary-particle energy spectra, d(sigma)/dE, following nonelastic neutron interactions with C-12 for incident neutron energies between 15 and 60 MeV. The resulting spectra are compared with published similar spectra computed by Brenner and Prael who used an intranuclear cascade code, including alpha clustering, a particle pickup mechanism, and a theoretical approach to sequential decay via intermediate particle-unstable states. The similarities of and the differences between the results of the two approaches are discussed.

Role of orbital filling on nonlinear ionic Raman scattering in perovskite titanates

NASA Astrophysics Data System (ADS)

Gu, Mingqiang; Rondinelli, James M.

2017-01-01

The linear and nonlinear phononic interactions between an optically excited infrared (IR) or hyper-Raman mode and a driven Raman mode are computed for the d0 (CaTiO3) and d1 (LaTiO3) titanates within a first-principles density functional framework. We calculate the potential energy surface expanded in terms of the Ag or B1 g mode amplitudes coupled to the Au or the B3 u mode and determine the coupling coefficients for these multimode interactions. We find that the linear-quadratic coupling dominates the anharmonicities over the quadratic-quadratic interaction in the perovskite titanates. The IR and Raman modes both modify the electronic structure with the former being more significant but occurring on a different time scale; furthermore, the coupled-mode interactions lead to sizable perturbations to the valence bandwidth (˜100 meV ) and band gap (˜50 meV). By comparing the coupling coefficients of undoped CaTiO3 and LaTiO3 to those for electron-doped (CaTiO3) and hole-doped (LaTiO3) titanates, we isolate the role of orbital filling in the nonlinear coupling process. We find that with increasing occupancy of the d manifold, the linear-quadratic interaction decreases by approximately 30% with minor changes induced by the cation chemistry (that mainly affect the phonon mode frequencies) or by electron correlation. We identify the importance of the Ti-O bond stiffness, which depends on the orbital filling, in governing the lattice anharmonicitiy. This microscopic understanding can be used to increase the nonlinear coupling coefficient to facilitate more facile access of nonequilibrium structures and properties through ionic Raman scattering processes.

Virtual reality and 3D visualizations in heart surgery education.

PubMed

Friedl, Reinhard; Preisack, Melitta B; Klas, Wolfgang; Rose, Thomas; Stracke, Sylvia; Quast, Klaus J; Hannekum, Andreas; Gödje, Oliver

2002-01-01

Computer assisted teaching plays an increasing role in surgical education. The presented paper describes the development of virtual reality (VR) and 3D visualizations for educational purposes concerning aortocoronary bypass grafting and their prototypical implementation into a database-driven and internet-based educational system in heart surgery. A multimedia storyboard has been written and digital video has been encoded. Understanding of these videos was not always satisfying; therefore, additional 3D and VR visualizations have been modelled as VRML, QuickTime, QuickTime Virtual Reality and MPEG-1 applications. An authoring process in terms of integration and orchestration of different multimedia components to educational units has been started. A virtual model of the heart has been designed. It is highly interactive and the user is able to rotate it, move it, zoom in for details or even fly through. It can be explored during the cardiac cycle and a transparency mode demonstrates coronary arteries, movement of the heart valves, and simultaneous blood-flow. Myocardial ischemia and the effect of an IMA-Graft on myocardial perfusion is simulated. Coronary artery stenoses and bypass-grafts can be interactively added. 3D models of anastomotique techniques and closed thrombendarterectomy have been developed. Different visualizations have been prototypically implemented into a teaching application about operative techniques. Interactive virtual reality and 3D teaching applications can be used and distributed via the World Wide Web and have the power to describe surgical anatomy and principles of surgical techniques, where temporal and spatial events play an important role, in a way superior to traditional teaching methods.

Deformable three-dimensional model architecture for interactive augmented reality in minimally invasive surgery.

PubMed

Vemuri, Anant S; Wu, Jungle Chi-Hsiang; Liu, Kai-Che; Wu, Hurng-Sheng

2012-12-01

Surgical procedures have undergone considerable advancement during the last few decades. More recently, the availability of some imaging methods intraoperatively has added a new dimension to minimally invasive techniques. Augmented reality in surgery has been a topic of intense interest and research. Augmented reality involves usage of computer vision algorithms on video from endoscopic cameras or cameras mounted in the operating room to provide the surgeon additional information that he or she otherwise would have to recognize intuitively. One of the techniques combines a virtual preoperative model of the patient with the endoscope camera using natural or artificial landmarks to provide an augmented reality view in the operating room. The authors' approach is to provide this with the least number of changes to the operating room. Software architecture is presented to provide interactive adjustment in the registration of a three-dimensional (3D) model and endoscope video. Augmented reality including adrenalectomy, ureteropelvic junction obstruction, and retrocaval ureter and pancreas was used to perform 12 surgeries. The general feedback from the surgeons has been very positive not only in terms of deciding the positions for inserting points but also in knowing the least change in anatomy. The approach involves providing a deformable 3D model architecture and its application to the operating room. A 3D model with a deformable structure is needed to show the shape change of soft tissue during the surgery. The software architecture to provide interactive adjustment in registration of the 3D model and endoscope video with adjustability of every 3D model is presented.

Immune systems are not just for making you feel better: they are for controlling autonomous robots

NASA Astrophysics Data System (ADS)

Rosenblum, Mark

2005-05-01

The typical algorithm for robot autonomous navigation in off-road complex environments involves building a 3D map of the robot's surrounding environment using a 3D sensing modality such as stereo vision or active laser scanning, and generating an instantaneous plan to navigate around hazards. Although there has been steady progress using these methods, these systems suffer from several limitations that cannot be overcome with 3D sensing and planning alone. Geometric sensing alone has no ability to distinguish between compressible and non-compressible materials. As a result, these systems have difficulty in heavily vegetated environments and require sensitivity adjustments across different terrain types. On the planning side, these systems have no ability to learn from their mistakes and avoid problematic environmental situations on subsequent encounters. We have implemented an adaptive terrain classification system based on the Artificial Immune System (AIS) computational model, which is loosely based on the biological immune system, that combines various forms of imaging sensor inputs to produce a "feature labeled" image of the scene categorizing areas as benign or detrimental for autonomous robot navigation. Because of the qualities of the AIS computation model, the resulting system will be able to learn and adapt on its own through interaction with the environment by modifying its interpretation of the sensor data. The feature labeled results from the AIS analysis are inserted into a map and can then be used by a planner to generate a safe route to a goal point. The coupling of diverse visual cues with the malleable AIS computational model will lead to autonomous robotic ground vehicles that require less human intervention for deployment in novel environments and more robust operation as a result of the system's ability to improve its performance through interaction with the environment.

Terascale direct numerical simulations of turbulent combustion using S3D

NASA Astrophysics Data System (ADS)

Chen, J. H.; Choudhary, A.; de Supinski, B.; DeVries, M.; Hawkes, E. R.; Klasky, S.; Liao, W. K.; Ma, K. L.; Mellor-Crummey, J.; Podhorszki, N.; Sankaran, R.; Shende, S.; Yoo, C. S.

2009-01-01

Computational science is paramount to the understanding of underlying processes in internal combustion engines of the future that will utilize non-petroleum-based alternative fuels, including carbon-neutral biofuels, and burn in new combustion regimes that will attain high efficiency while minimizing emissions of particulates and nitrogen oxides. Next-generation engines will likely operate at higher pressures, with greater amounts of dilution and utilize alternative fuels that exhibit a wide range of chemical and physical properties. Therefore, there is a significant role for high-fidelity simulations, direct numerical simulations (DNS), specifically designed to capture key turbulence-chemistry interactions in these relatively uncharted combustion regimes, and in particular, that can discriminate the effects of differences in fuel properties. In DNS, all of the relevant turbulence and flame scales are resolved numerically using high-order accurate numerical algorithms. As a consequence terascale DNS are computationally intensive, require massive amounts of computing power and generate tens of terabytes of data. Recent results from terascale DNS of turbulent flames are presented here, illustrating its role in elucidating flame stabilization mechanisms in a lifted turbulent hydrogen/air jet flame in a hot air coflow, and the flame structure of a fuel-lean turbulent premixed jet flame. Computing at this scale requires close collaborations between computer and combustion scientists to provide optimized scaleable algorithms and software for terascale simulations, efficient collective parallel I/O, tools for volume visualization of multiscale, multivariate data and automating the combustion workflow. The enabling computer science, applied to combustion science, is also required in many other terascale physics and engineering simulations. In particular, performance monitoring is used to identify the performance of key kernels in the DNS code, S3D and especially memory intensive loops in the code. Through the careful application of loop transformations, data reuse in cache is exploited thereby reducing memory bandwidth needs, and hence, improving S3D's nodal performance. To enhance collective parallel I/O in S3D, an MPI-I/O caching design is used to construct a two-stage write-behind method for improving the performance of write-only operations. The simulations generate tens of terabytes of data requiring analysis. Interactive exploration of the simulation data is enabled by multivariate time-varying volume visualization. The visualization highlights spatial and temporal correlations between multiple reactive scalar fields using an intuitive user interface based on parallel coordinates and time histogram. Finally, an automated combustion workflow is designed using Kepler to manage large-scale data movement, data morphing, and archival and to provide a graphical display of run-time diagnostics.

SimRNAweb: a web server for RNA 3D structure modeling with optional restraints.

PubMed

Magnus, Marcin; Boniecki, Michał J; Dawson, Wayne; Bujnicki, Janusz M

2016-07-08

RNA function in many biological processes depends on the formation of three-dimensional (3D) structures. However, RNA structure is difficult to determine experimentally, which has prompted the development of predictive computational methods. Here, we introduce a user-friendly online interface for modeling RNA 3D structures using SimRNA, a method that uses a coarse-grained representation of RNA molecules, utilizes the Monte Carlo method to sample the conformational space, and relies on a statistical potential to describe the interactions in the folding process. SimRNAweb makes SimRNA accessible to users who do not normally use high performance computational facilities or are unfamiliar with using the command line tools. The simplest input consists of an RNA sequence to fold RNA de novo. Alternatively, a user can provide a 3D structure in the PDB format, for instance a preliminary model built with some other technique, to jump-start the modeling close to the expected final outcome. The user can optionally provide secondary structure and distance restraints, and can freeze a part of the starting 3D structure. SimRNAweb can be used to model single RNA sequences and RNA-RNA complexes (up to 52 chains). The webserver is available at http://genesilico.pl/SimRNAweb. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

A Flexible Computational Framework Using R and Map-Reduce for Permutation Tests of Massive Genetic Analysis of Complex Traits.

PubMed

Mahjani, Behrang; Toor, Salman; Nettelblad, Carl; Holmgren, Sverker

2017-01-01

In quantitative trait locus (QTL) mapping significance of putative QTL is often determined using permutation testing. The computational needs to calculate the significance level are immense, 10 4 up to 10 8 or even more permutations can be needed. We have previously introduced the PruneDIRECT algorithm for multiple QTL scan with epistatic interactions. This algorithm has specific strengths for permutation testing. Here, we present a flexible, parallel computing framework for identifying multiple interacting QTL using the PruneDIRECT algorithm which uses the map-reduce model as implemented in Hadoop. The framework is implemented in R, a widely used software tool among geneticists. This enables users to rearrange algorithmic steps to adapt genetic models, search algorithms, and parallelization steps to their needs in a flexible way. Our work underlines the maturity of accessing distributed parallel computing for computationally demanding bioinformatics applications through building workflows within existing scientific environments. We investigate the PruneDIRECT algorithm, comparing its performance to exhaustive search and DIRECT algorithm using our framework on a public cloud resource. We find that PruneDIRECT is vastly superior for permutation testing, and perform 2 ×10 5 permutations for a 2D QTL problem in 15 hours, using 100 cloud processes. We show that our framework scales out almost linearly for a 3D QTL search.

What can we learn from in-soil imaging of a live plant: X-ray Computed Tomography and 3D numerical simulation of root-soil system

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

Yang, Xiaofan; Varga, Tamas; Liu, Chongxuan

Plant roots play a critical role in plant-soil-microbe interactions that occur in the rhizosphere, as well as processes with important implications to farming, forest management and climate change. X-ray computed tomography (XCT) has been proven to be an effective tool for non-invasive root imaging and analysis. A combination of XCT, open-source software, and our own code was used to noninvasively image a prairie dropseed (Sporobolus heterolepis) specimen, segment the root data to obtain a 3D image of the root structure at 31µm resolution, and extract quantitative information (root volume and surface area) from the 3D data, respectively. Based on themore » mesh generated from the root structure, computational fluid dynamics (CFD) simulations were applied to numerically investigate the root-soil-groundwater system. The plant root conductivity, soil hydraulic conductivity and transpiration rate were shown to control the groundwater distribution. The flow variability and soil water distributions under different scenarios were investigated. Parameterizations were evaluated to show their impacts on the average conductivity. The pore-scale modeling approach provides realistic simulations of rhizosphere flow processes and provides useful information that can be linked to upscaled models.« less

3D ultrasound computer tomography: update from a clinical study

NASA Astrophysics Data System (ADS)

Hopp, T.; Zapf, M.; Kretzek, E.; Henrich, J.; Tukalo, A.; Gemmeke, H.; Kaiser, C.; Knaudt, J.; Ruiter, N. V.

2016-04-01

Ultrasound Computer Tomography (USCT) is a promising new imaging method for breast cancer diagnosis. We developed a 3D USCT system and tested it in a pilot study with encouraging results: 3D USCT was able to depict two carcinomas, which were present in contrast enhanced MRI volumes serving as ground truth. To overcome severe differences in the breast shape, an image registration was applied. We analyzed the correlation between average sound speed in the breast and the breast density estimated from segmented MRIs and found a positive correlation with R=0.70. Based on the results of the pilot study we now carry out a successive clinical study with 200 patients. For this we integrated our reconstruction methods and image post-processing into a comprehensive workflow. It includes a dedicated DICOM viewer for interactive assessment of fused USCT images. A new preview mode now allows intuitive and faster patient positioning. We updated the USCT system to decrease the data acquisition time by approximately factor two and to increase the penetration depth of the breast into the USCT aperture by 1 cm. Furthermore the compute-intensive reflectivity reconstruction was considerably accelerated, now allowing a sub-millimeter volume reconstruction in approximately 16 minutes. The updates made it possible to successfully image first patients in our ongoing clinical study.

An Overview of the NCC Spray/Monte-Carlo-PDF Computations

NASA Technical Reports Server (NTRS)

Raju, M. S.; Liu, Nan-Suey (Technical Monitor)

2000-01-01

This paper advances the state-of-the-art in spray computations with some of our recent contributions involving scalar Monte Carlo PDF (Probability Density Function), unstructured grids and parallel computing. It provides a complete overview of the scalar Monte Carlo PDF and Lagrangian spray computer codes developed for application with unstructured grids and parallel computing. Detailed comparisons for the case of a reacting non-swirling spray clearly highlight the important role that chemistry/turbulence interactions play in the modeling of reacting sprays. The results from the PDF and non-PDF methods were found to be markedly different and the PDF solution is closer to the reported experimental data. The PDF computations predict that some of the combustion occurs in a predominantly premixed-flame environment and the rest in a predominantly diffusion-flame environment. However, the non-PDF solution predicts wrongly for the combustion to occur in a vaporization-controlled regime. Near the premixed flame, the Monte Carlo particle temperature distribution shows two distinct peaks: one centered around the flame temperature and the other around the surrounding-gas temperature. Near the diffusion flame, the Monte Carlo particle temperature distribution shows a single peak. In both cases, the computed PDF's shape and strength are found to vary substantially depending upon the proximity to the flame surface. The results bring to the fore some of the deficiencies associated with the use of assumed-shape PDF methods in spray computations. Finally, we end the paper by demonstrating the computational viability of the present solution procedure for its use in 3D combustor calculations by summarizing the results of a 3D test case with periodic boundary conditions. For the 3D case, the parallel performance of all the three solvers (CFD, PDF, and spray) has been found to be good when the computations were performed on a 24-processor SGI Origin work-station.

Coffee Consumption and Coronary Artery Calcium Score: Cross-Sectional Results of ELSA-Brasil (Brazilian Longitudinal Study of Adult Health).

PubMed

Miranda, Andreia M; Steluti, Josiane; Goulart, Alessandra C; Benseñor, Isabela M; Lotufo, Paulo A; Marchioni, Dirce M

2018-03-24

Available evidence for the relationship between coffee intake and subclinical atherosclerosis is limited and inconsistent. This study aimed to evaluate the association between coffee consumption and coronary artery calcium (CAC) in ELSA-Brasil (Brazilian Longitudinal Study of Adult Health). This cross-sectional study is based on baseline data from participants of the ELSA-Brasil cohort. Only participants living in São Paulo, Brazil, who underwent a CAC measurement (n=4426) were included. Coffee consumption was collected using a food frequency questionnaire. CAC was detected with computed tomography and expressed as Agatston units. CAC was further categorized as an Agatson score ≥100 (CAC ≥100). In multiple logistic regression analysis considering intake of coffee and smoking status interaction, significant inverse associations were observed between coffee consumption (>3 cups/d) and CAC≥100 (odds ratio [OR]: 0.85 [95% confidence interval, 0.58-1.24] for ≤1 cup/d; OR: 0.73 [95% confidence interval, 0.51-1.05] for 1-3 cups/d; OR: 0.33 [95% confidence interval, 0.17-0.65] for >3 cups/d). Moreover, there was a statistically significant interaction effect for coffee consumption and smoking status ( P =0.028 for interaction). After stratification by smoking status, the analysis revealed a lower OR of coronary calcification in never smokers drinking >3 cups/d (OR: 0.37 [95% confidence interval, 0.15-0.91]), whereas among current and former smokers, the intake of coffee was not significantly associated with coronary calcification. Habitual consumption of >3 cups/d of coffee decreased odds of subclinical atherosclerosis among never smokers. The consumption of coffee could exert a potential beneficial effect against coronary calcification, particularly in nonsmokers. © 2018 The Authors. Published on behalf of the American Heart Association, Inc., by Wiley.

Multiple particle tracking in 3-D+t microscopy: method and application to the tracking of endocytosed quantum dots.

PubMed

Genovesio, Auguste; Liedl, Tim; Emiliani, Valentina; Parak, Wolfgang J; Coppey-Moisan, Maité; Olivo-Marin, Jean-Christophe

2006-05-01

We propose a method to detect and track multiple moving biological spot-like particles showing different kinds of dynamics in image sequences acquired through multidimensional fluorescence microscopy. It enables the extraction and analysis of information such as number, position, speed, movement, and diffusion phases of, e.g., endosomal particles. The method consists of several stages. After a detection stage performed by a three-dimensional (3-D) undecimated wavelet transform, we compute, for each detected spot, several predictions of its future state in the next frame. This is accomplished thanks to an interacting multiple model (IMM) algorithm which includes several models corresponding to different biologically realistic movement types. Tracks are constructed, thereafter, by a data association algorithm based on the maximization of the likelihood of each IMM. The last stage consists of updating the IMM filters in order to compute final estimations for the present image and to improve predictions for the next image. The performances of the method are validated on synthetic image data and used to characterize the 3-D movement of endocytic vesicles containing quantum dots.

Accessible bioprinting: adaptation of a low-cost 3D-printer for precise cell placement and stem cell differentiation.

PubMed

Reid, John A; Mollica, Peter A; Johnson, Garett D; Ogle, Roy C; Bruno, Robert D; Sachs, Patrick C

2016-06-07

The precision and repeatability offered by computer-aided design and computer-numerically controlled techniques in biofabrication processes is quickly becoming an industry standard. However, many hurdles still exist before these techniques can be used in research laboratories for cellular and molecular biology applications. Extrusion-based bioprinting systems have been characterized by high development costs, injector clogging, difficulty achieving small cell number deposits, decreased cell viability, and altered cell function post-printing. To circumvent the high-price barrier to entry of conventional bioprinters, we designed and 3D printed components for the adaptation of an inexpensive 'off-the-shelf' commercially available 3D printer. We also demonstrate via goal based computer simulations that the needle geometries of conventional commercially standardized, 'luer-lock' syringe-needle systems cause many of the issues plaguing conventional bioprinters. To address these performance limitations we optimized flow within several microneedle geometries, which revealed a short tapered injector design with minimal cylindrical needle length was ideal to minimize cell strain and accretion. We then experimentally quantified these geometries using pulled glass microcapillary pipettes and our modified, low-cost 3D printer. This systems performance validated our models exhibiting: reduced clogging, single cell print resolution, and maintenance of cell viability without the use of a sacrificial vehicle. Using this system we show the successful printing of human induced pluripotent stem cells (hiPSCs) into Geltrex and note their retention of a pluripotent state 7 d post printing. We also show embryoid body differentiation of hiPSC by injection into differentiation conducive environments, wherein we observed continuous growth, emergence of various evaginations, and post-printing gene expression indicative of the presence of all three germ layers. These data demonstrate an accessible open-source 3D bioprinter capable of serving the needs of any laboratory interested in 3D cellular interactions and tissue engineering.

Virtual screening using combinatorial cyclic peptide libraries reveals protein interfaces readily targetable by cyclic peptides.

PubMed

Duffy, Fergal J; O'Donovan, Darragh; Devocelle, Marc; Moran, Niamh; O'Connell, David J; Shields, Denis C

2015-03-23

Protein-protein and protein-peptide interactions are responsible for the vast majority of biological functions in vivo, but targeting these interactions with small molecules has historically been difficult. What is required are efficient combined computational and experimental screening methods to choose among a number of potential protein interfaces worthy of targeting lead macrocyclic compounds for further investigation. To achieve this, we have generated combinatorial 3D virtual libraries of short disulfide-bonded peptides and compared them to pharmacophore models of important protein-protein and protein-peptide structures, including short linear motifs (SLiMs), protein-binding peptides, and turn structures at protein-protein interfaces, built from 3D models available in the Protein Data Bank. We prepared a total of 372 reference pharmacophores, which were matched against 108,659 multiconformer cyclic peptides. After normalization to exclude nonspecific cyclic peptides, the top hits notably are enriched for mimetics of turn structures, including a turn at the interaction surface of human α thrombin, and also feature several protein-binding peptides. The top cyclic peptide hits also cover the critical "hot spot" interaction sites predicted from the interaction crystal structure. We have validated our method by testing cyclic peptides predicted to inhibit thrombin, a key protein in the blood coagulation pathway of important therapeutic interest, identifying a cyclic peptide inhibitor with lead-like activity. We conclude that protein interfaces most readily targetable by cyclic peptides and related macrocyclic drugs may be identified computationally among a set of candidate interfaces, accelerating the choice of interfaces against which lead compounds may be screened.

Interaction of Carthamus tinctorius lignan arctigenin with the binding site of tryptophan-degrading enzyme indoleamine 2,3-dioxygenase☆

PubMed Central

Temml, Veronika; Kuehnl, Susanne; Schuster, Daniela; Schwaiger, Stefan; Stuppner, Hermann; Fuchs, Dietmar

2013-01-01

Mediterranean Carthamus tinctorius (Safflower) is used for treatment of inflammatory conditions and neuropsychiatric disorders. Recently C. tinctorius lignans arctigenin and trachelogenin but not matairesinol were described to interfere with the activity of tryptophan-degrading enzyme indoleamine 2,3-dioxygenase (IDO) in peripheral blood mononuclear cells in vitro. We examined a potential direct influence of compounds on IDO enzyme activity applying computational calculations based on 3D geometry of the compounds. The interaction pattern analysis and force field-based minimization was performed within LigandScout 3.03, the docking simulation with MOE 2011.10 using the X-ray crystal structure of IDO. Results confirm the possibility of an intense interaction of arctigenin and trachelogenin with the binding site of the enzyme, while matairesinol had no such effect. PMID:24251110

Sparse PDF Volumes for Consistent Multi-Resolution Volume Rendering

PubMed Central

Sicat, Ronell; Krüger, Jens; Möller, Torsten; Hadwiger, Markus

2015-01-01

This paper presents a new multi-resolution volume representation called sparse pdf volumes, which enables consistent multi-resolution volume rendering based on probability density functions (pdfs) of voxel neighborhoods. These pdfs are defined in the 4D domain jointly comprising the 3D volume and its 1D intensity range. Crucially, the computation of sparse pdf volumes exploits data coherence in 4D, resulting in a sparse representation with surprisingly low storage requirements. At run time, we dynamically apply transfer functions to the pdfs using simple and fast convolutions. Whereas standard low-pass filtering and down-sampling incur visible differences between resolution levels, the use of pdfs facilitates consistent results independent of the resolution level used. We describe the efficient out-of-core computation of large-scale sparse pdf volumes, using a novel iterative simplification procedure of a mixture of 4D Gaussians. Finally, our data structure is optimized to facilitate interactive multi-resolution volume rendering on GPUs. PMID:26146475

Coupled 2-dimensional cascade theory for noise an d unsteady aerodynamics of blade row interaction in turbofans. Volume 2: Documentation for computer code CUP2D

NASA Technical Reports Server (NTRS)

Hanson, Donald B.

1994-01-01

A two dimensional linear aeroacoustic theory for rotor/stator interaction with unsteady coupling was derived and explored in Volume 1 of this report. Computer program CUP2D has been written in FORTRAN embodying the theoretical equations. This volume (Volume 2) describes the structure of the code, installation and running, preparation of the input file, and interpretation of the output. A sample case is provided with printouts of the input and output. The source code is included with comments linking it closely to the theoretical equations in Volume 1.

Web tools for large-scale 3D biological images and atlases

PubMed Central

2012-01-01

Background Large-scale volumetric biomedical image data of three or more dimensions are a significant challenge for distributed browsing and visualisation. Many images now exceed 10GB which for most users is too large to handle in terms of computer RAM and network bandwidth. This is aggravated when users need to access tens or hundreds of such images from an archive. Here we solve the problem for 2D section views through archive data delivering compressed tiled images enabling users to browse through very-large volume data in the context of a standard web-browser. The system provides an interactive visualisation for grey-level and colour 3D images including multiple image layers and spatial-data overlay. Results The standard Internet Imaging Protocol (IIP) has been extended to enable arbitrary 2D sectioning of 3D data as well a multi-layered images and indexed overlays. The extended protocol is termed IIP3D and we have implemented a matching server to deliver the protocol and a series of Ajax/Javascript client codes that will run in an Internet browser. We have tested the server software on a low-cost linux-based server for image volumes up to 135GB and 64 simultaneous users. The section views are delivered with response times independent of scale and orientation. The exemplar client provided multi-layer image views with user-controlled colour-filtering and overlays. Conclusions Interactive browsing of arbitrary sections through large biomedical-image volumes is made possible by use of an extended internet protocol and efficient server-based image tiling. The tools open the possibility of enabling fast access to large image archives without the requirement of whole image download and client computers with very large memory configurations. The system was demonstrated using a range of medical and biomedical image data extending up to 135GB for a single image volume. PMID:22676296

Exploration of enzyme-ligand interactions in CYP2D6 & 3A4 homology models and crystal structures using a novel computational approach.

PubMed

Kjellander, Britta; Masimirembwa, Collen M; Zamora, Ismael

2007-01-01

New crystal structures of human CYP2D6 and CYP3A4 have recently been reported, and in this study, we wanted to compare them with previously used homology models with respect to predictions of site of metabolism and ligand-enzyme interactions. The data set consisted of a family of synthetic opioid analgesics with the aim to cover both CYP2D6 and CYP3A4, as most of these compounds are metabolized by both isoforms. The program MetaSite was used for the site of metabolism predictions, and the results were validated by experimental assessment of the major metabolites formed with recombinant CYP450s. This was made on a selection of 14 compounds in the data set. The prediction rates for MetaSite were 79-100% except for the CYP3A4 homology model, which picked the correct site in half of the cases. Despite differences in orientation of some important amino acids in the active sites, the MetaSite-predicted sites were the same for the different structures, with the exception of the CYP3A4 homology model. Further exploration of interactions with ligands was done by docking substrates/inhibitors in the different structures with the docking program GLUE. To address the challenge in interpreting patterns of enzyme-ligand interactions for the large number of different docking poses, a new computational tool to handle the results from the dockings was developed, in which the output highlights the relative importance of amino acids in CYP450-substrate/inhibitor interactions. The method is based on calculations of the interaction energies for each pose with the surrounding amino acids. For the CYP3A4 structures, this method was compared with consensus principal component analysis (CPCA), a commonly used method for structural comparison to evaluate the usefulness of the new method. The results from the two methods were comparable with each other, and the highlighted amino acids resemble those that were identified to have a different orientation in the compared structures. The new method has clear advantages over CPCA in that it is far simpler to interpret and there is no need for protein alignment. The methodology enables structural comparison but also gives insights on important amino acid substrate/inhibitor interactions and can therefore be very useful when suggesting modifications of new chemical entities to improve their metabolic profiles.

A medical application integrating remote 3D visualization tools to access picture archiving and communication system on mobile devices.

PubMed

He, Longjun; Ming, Xing; Liu, Qian

2014-04-01

With computing capability and display size growing, the mobile device has been used as a tool to help clinicians view patient information and medical images anywhere and anytime. However, for direct interactive 3D visualization, which plays an important role in radiological diagnosis, the mobile device cannot provide a satisfactory quality of experience for radiologists. This paper developed a medical system that can get medical images from the picture archiving and communication system on the mobile device over the wireless network. In the proposed application, the mobile device got patient information and medical images through a proxy server connecting to the PACS server. Meanwhile, the proxy server integrated a range of 3D visualization techniques, including maximum intensity projection, multi-planar reconstruction and direct volume rendering, to providing shape, brightness, depth and location information generated from the original sectional images for radiologists. Furthermore, an algorithm that changes remote render parameters automatically to adapt to the network status was employed to improve the quality of experience. Finally, performance issues regarding the remote 3D visualization of the medical images over the wireless network of the proposed application were also discussed. The results demonstrated that this proposed medical application could provide a smooth interactive experience in the WLAN and 3G networks.

PHREEQCI; a graphical user interface for the geochemical computer program PHREEQC

USGS Publications Warehouse

Charlton, Scott R.; Macklin, Clifford L.; Parkhurst, David L.

1997-01-01

PhreeqcI is a Windows-based graphical user interface for the geochemical computer program PHREEQC. PhreeqcI provides the capability to generate and edit input data files, run simulations, and view text files containing simulation results, all within the framework of a single interface. PHREEQC is a multipurpose geochemical program that can perform speciation, inverse, reaction-path, and 1D advective reaction-transport modeling. Interactive access to all of the capabilities of PHREEQC is available with PhreeqcI. The interface is written in Visual Basic and will run on personal computers under the Windows(3.1), Windows95, and WindowsNT operating systems.

3D streamers simulation in a pin to plane configuration using massively parallel computing

NASA Astrophysics Data System (ADS)

Plewa, J.-M.; Eichwald, O.; Ducasse, O.; Dessante, P.; Jacobs, C.; Renon, N.; Yousfi, M.

2018-03-01

This paper concerns the 3D simulation of corona discharge using high performance computing (HPC) managed with the message passing interface (MPI) library. In the field of finite volume methods applied on non-adaptive mesh grids and in the case of a specific 3D dynamic benchmark test devoted to streamer studies, the great efficiency of the iterative R&B SOR and BiCGSTAB methods versus the direct MUMPS method was clearly demonstrated in solving the Poisson equation using HPC resources. The optimization of the parallelization and the resulting scalability was undertaken as a function of the HPC architecture for a number of mesh cells ranging from 8 to 512 million and a number of cores ranging from 20 to 1600. The R&B SOR method remains at least about four times faster than the BiCGSTAB method and requires significantly less memory for all tested situations. The R&B SOR method was then implemented in a 3D MPI parallelized code that solves the classical first order model of an atmospheric pressure corona discharge in air. The 3D code capabilities were tested by following the development of one, two and four coplanar streamers generated by initial plasma spots for 6 ns. The preliminary results obtained allowed us to follow in detail the formation of the tree structure of a corona discharge and the effects of the mutual interactions between the streamers in terms of streamer velocity, trajectory and diameter. The computing time for 64 million of mesh cells distributed over 1000 cores using the MPI procedures is about 30 min ns-1, regardless of the number of streamers.

The use of PC based VR in clinical medicine: the VREPAR projects.

PubMed

Riva, G; Bacchetta, M; Baruffi, M; Borgomainerio, E; Defrance, C; Gatti, F; Galimberti, C; Fontaneto, S; Marchi, S; Molinari, E; Nugues, P; Rinaldi, S; Rovetta, A; Ferretti, G S; Tonci, A; Wann, J; Vincelli, F

1999-01-01

Virtual reality (VR) is an emerging technology that alters the way individuals interact with computers: a 3D computer-generated environment in which a person can move about and interact as if he actually was inside it. Given to the high computational power required to create virtual environments, these are usually developed on expensive high-end workstations. However, the significant advances in PC hardware that have been made over the last three years, are making PC-based VR a possible solution for clinical assessment and therapy. VREPAR - Virtual Reality Environments for Psychoneurophysiological Assessment and Rehabilitation - are two European Community funded projects (Telematics for health - HC 1053/HC 1055 - http://www.psicologia.net) that are trying to develop a modular PC-based virtual reality system for the medical market. The paper describes the rationale of the developed modules and the preliminary results obtained.

Virtual reality in anxiety disorders: the past and the future.

PubMed

Gorini, Alessandra; Riva, Giuseppe

2008-02-01

One of the most effective treatments of anxiety is exposure therapy: a person is exposed to specific feared situations or objects that trigger anxiety. This exposure process may be done through actual exposure, with visualization, by imagination or using virtual reality (VR), that provides users with computer simulated environments with and within which they can interact. VR is made possible by the capability of computers to synthesize a 3D graphical environment from numerical data. Furthermore, because input devices sense the subject's reactions and motions, the computer can modify the synthetic environment accordingly, creating the illusion of interacting with, and thus being immersed within the environment. Starting from 1995, different experimental studies have been conducted in order to investigate the effect of VR exposure in the treatment of subclinical fears and anxiety disorders. This review will discuss their outcome and provide guidelines for the use of VR exposure for the treatment of anxious patients.

Lattice Boltzmann Method for 3-D Flows with Curved Boundary

NASA Technical Reports Server (NTRS)

Mei, Renwei; Shyy, Wei; Yu, Dazhi; Luo, Li-Shi

2002-01-01

In this work, we investigate two issues that are important to computational efficiency and reliability in fluid dynamics applications of the lattice, Boltzmann equation (LBE): (1) Computational stability and accuracy of different lattice Boltzmann models and (2) the treatment of the boundary conditions on curved solid boundaries and their 3-D implementations. Three athermal 3-D LBE models (D3QI5, D3Ql9, and D3Q27) are studied and compared in terms of efficiency, accuracy, and robustness. The boundary treatment recently developed by Filippova and Hanel and Met et al. in 2-D is extended to and implemented for 3-D. The convergence, stability, and computational efficiency of the 3-D LBE models with the boundary treatment for curved boundaries were tested in simulations of four 3-D flows: (1) Fully developed flows in a square duct, (2) flow in a 3-D lid-driven cavity, (3) fully developed flows in a circular pipe, and (4) a uniform flow over a sphere. We found that while the fifteen-velocity 3-D (D3Ql5) model is more prone to numerical instability and the D3Q27 is more computationally intensive, the 63Q19 model provides a balance between computational reliability and efficiency. Through numerical simulations, we demonstrated that the boundary treatment for 3-D arbitrary curved geometry has second-order accuracy and possesses satisfactory stability characteristics.

The Design of Hand Gestures for Human-Computer Interaction: Lessons from Sign Language Interpreters

PubMed Central

Rempel, David; Camilleri, Matt J.; Lee, David L.

2015-01-01

The design and selection of 3D modeled hand gestures for human-computer interaction should follow principles of natural language combined with the need to optimize gesture contrast and recognition. The selection should also consider the discomfort and fatigue associated with distinct hand postures and motions, especially for common commands. Sign language interpreters have extensive and unique experience forming hand gestures and many suffer from hand pain while gesturing. Professional sign language interpreters (N=24) rated discomfort for hand gestures associated with 47 characters and words and 33 hand postures. Clear associations of discomfort with hand postures were identified. In a nominal logistic regression model, high discomfort was associated with gestures requiring a flexed wrist, discordant adjacent fingers, or extended fingers. These and other findings should be considered in the design of hand gestures to optimize the relationship between human cognitive and physical processes and computer gesture recognition systems for human-computer input. PMID:26028955

First Human Brain Imaging by the jPET-D4 Prototype With a Pre-Computed System Matrix

NASA Astrophysics Data System (ADS)

Yamaya, Taiga; Yoshida, Eiji; Obi, Takashi; Ito, Hiroshi; Yoshikawa, Kyosan; Murayama, Hideo

2008-10-01

The jPET-D4 is a novel brain PET scanner which aims to achieve not only high spatial resolution but also high scanner sensitivity by using 4-layer depth-of-interaction (DOI) information. The dimensions of a system matrix for the jPET-D4 are 3.3 billion (lines-of-response) times 5 million (image elements) when a standard field-of-view (FOV) of 25 cm diameter is sampled with a (1.5 mm)3 voxel . The size of the system matrix is estimated as 117 petabytes (PB) with the accuracy of 8 bytes per element. An on-the-fly calculation is usually used to deal with such a huge system matrix. However we cannot avoid extension of the calculation time when we improve the accuracy of system modeling. In this work, we implemented an alternative approach based on pre-calculation of the system matrix. A histogram-based 3D OS-EM algorithm was implemented on a desktop workstation with 32 GB memory installed. The 117 PB system matrix was compressed under the limited amount of computer memory by (1) eliminating zero elements, (2) applying the DOI compression (DOIC) method and (3) applying rotational symmetry and an axial shift property of the crystal arrangement. Spanning, which degrades axial resolution, was not applied. The system modeling and the DOIC method, which had been validated in 2D image reconstruction, were expanded into 3D implementation. In particular, a new system model including the DOIC transformation was introduced to suppress resolution loss caused by the DOIC method. Experimental results showed that the jPET-D4 has almost uniform spatial resolution of better than 3 mm over the FOV. Finally the first human brain images were obtained with the jPET-D4.

The use of computed tomographic three-dimensional reconstructions to develop instructional models for equine pelvic ultrasonography.

PubMed

Whitcomb, Mary Beth; Doval, John; Peters, Jason

2011-01-01

Ultrasonography has gained increased utility to diagnose pelvic fractures in horses; however, internal pelvic contours can be difficult to appreciate from external palpable landmarks. We developed three-dimensional (3D) simulations of the pelvic ultrasonographic examination to assist with translation of pelvic contours into two-dimensional (2D) images. Contiguous 1mm transverse computed tomography (CT) images were acquired through an equine femur and hemipelvis using a single slice helical scanner. 3D surface models were created using a DICOM reader and imported into a 3D modeling and animation program. The bone models were combined with a purchased 3D horse model and the skin made translucent to visualize pelvic surface contours. 3D models of ultrasound transducers were made from reference photos, and a thin sector shape was created to depict the ultrasound beam. Ultrasonographic examinations were simulated by moving transducers on the skin surface and rectally to produce images of pelvic structures. Camera angles were manipulated to best illustrate the transducer-beam-bone interface. Fractures were created in multiple configurations. Animations were exported as QuickTime movie files for use in presentations coupled with corresponding ultrasound videoclips. 3D models provide a link between ultrasonographic technique and image generation by depicting the interaction of the transducer, ultrasound beam, and structure of interest. The horse model was important to facilitate understanding of the location of pelvic structures relative to the skin surface. While CT acquisition time was brief, manipulation within the 3D software program was time intensive. Results were worthwhile from an instructional standpoint based on user feedback. © 2011 Veterinary Radiology & Ultrasound.

The SCEC/UseIT Intern Program: Creating Open-Source Visualization Software Using Diverse Resources

NASA Astrophysics Data System (ADS)

Francoeur, H.; Callaghan, S.; Perry, S.; Jordan, T.

2004-12-01

The Southern California Earthquake Center undergraduate IT intern program (SCEC UseIT) conducts IT research to benefit collaborative earth science research. Through this program, interns have developed real-time, interactive, 3D visualization software using open-source tools. Dubbed LA3D, a distribution of this software is now in use by the seismic community. LA3D enables the user to interactively view Southern California datasets and models of importance to earthquake scientists, such as faults, earthquakes, fault blocks, digital elevation models, and seismic hazard maps. LA3D is now being extended to support visualizations anywhere on the planet. The new software, called SCEC-VIDEO (Virtual Interactive Display of Earth Objects), makes use of a modular, plugin-based software architecture which supports easy development and integration of new data sets. Currently SCEC-VIDEO is in beta testing, with a full open-source release slated for the future. Both LA3D and SCEC-VIDEO were developed using a wide variety of software technologies. These, which included relational databases, web services, software management technologies, and 3-D graphics in Java, were necessary to integrate the heterogeneous array of data sources which comprise our software. Currently the interns are working to integrate new technologies and larger data sets to increase software functionality and value. In addition, both LA3D and SCEC-VIDEO allow the user to script and create movies. Thus program interns with computer science backgrounds have been writing software while interns with other interests, such as cinema, geology, and education, have been making movies that have proved of great use in scientific talks, media interviews, and education. Thus, SCEC UseIT incorporates a wide variety of scientific and human resources to create products of value to the scientific and outreach communities. The program plans to continue with its interdisciplinary approach, increasing the relevance of the software and expanding its use in the scientific community.

Simulation-Guided 3D Nanomanufacturing via Focused Electron Beam Induced Deposition

DOE PAGES

Fowlkes, Jason D.; Winkler, Robert; Lewis, Brett B.; ...

2016-06-10

Focused electron beam induced deposition (FEBID) is one of the few techniques that enables direct-write synthesis of free-standing 3D nanostructures. While the fabrication of simple architectures such as vertical or curving nanowires has been achieved by simple trial and error, processing complex 3D structures is not tractable with this approach. This is due, inpart, to the dynamic interplay between electron–solid interactions and the transient spatial distribution of absorbed precursor molecules on the solid surface. Here, we demonstrate the ability to controllably deposit 3D lattice structures at the micro/nanoscale, which have received recent interest owing to superior mechanical and optical properties.more » Moreover, a hybrid Monte Carlo–continuum simulation is briefly overviewed, and subsequently FEBID experiments and simulations are directly compared. Finally, a 3D computer-aided design (CAD) program is introduced, which generates the beam parameters necessary for FEBID by both simulation and experiment. In using this approach, we demonstrate the fabrication of various 3D lattice structures using Pt-, Au-, and W-based precursors.« less

3D Printing of Biomolecular Models for Research and Pedagogy

PubMed Central

Da Veiga Beltrame, Eduardo; Tyrwhitt-Drake, James; Roy, Ian; Shalaby, Raed; Suckale, Jakob; Pomeranz Krummel, Daniel

2017-01-01

The construction of physical three-dimensional (3D) models of biomolecules can uniquely contribute to the study of the structure-function relationship. 3D structures are most often perceived using the two-dimensional and exclusively visual medium of the computer screen. Converting digital 3D molecular data into real objects enables information to be perceived through an expanded range of human senses, including direct stereoscopic vision, touch, and interaction. Such tangible models facilitate new insights, enable hypothesis testing, and serve as psychological or sensory anchors for conceptual information about the functions of biomolecules. Recent advances in consumer 3D printing technology enable, for the first time, the cost-effective fabrication of high-quality and scientifically accurate models of biomolecules in a variety of molecular representations. However, the optimization of the virtual model and its printing parameters is difficult and time consuming without detailed guidance. Here, we provide a guide on the digital design and physical fabrication of biomolecule models for research and pedagogy using open source or low-cost software and low-cost 3D printers that use fused filament fabrication technology. PMID:28362403

A patient-specific aortic valve model based on moving resistive immersed implicit surfaces.

PubMed

Fedele, Marco; Faggiano, Elena; Dedè, Luca; Quarteroni, Alfio

2017-10-01

In this paper, we propose a full computational framework to simulate the hemodynamics in the aorta including the valve. Closed and open valve surfaces, as well as the lumen aorta, are reconstructed directly from medical images using new ad hoc algorithms, allowing a patient-specific simulation. The fluid dynamics problem that accounts from the movement of the valve is solved by a new 3D-0D fluid-structure interaction model in which the valve surface is implicitly represented through level set functions, yielding, in the Navier-Stokes equations, a resistive penalization term enforcing the blood to adhere to the valve leaflets. The dynamics of the valve between its closed and open position is modeled using a reduced geometric 0D model. At the discrete level, a finite element formulation is used and the SUPG stabilization is extended to include the resistive term in the Navier-Stokes equations. Then, after time discretization, the 3D fluid and 0D valve models are coupled through a staggered approach. This computational framework, applied to a patient-specific geometry and data, allows to simulate the movement of the valve, the sharp pressure jump occurring across the leaflets, and the blood flow pattern inside the aorta.

Electron interaction with phosphate cytidine oligomer dCpdC: base-centered radical anions and their electronic spectra.

PubMed

Gu, Jiande; Wang, Jing; Leszczynski, Jerzy

2014-01-30

Computational chemistry approach was applied to explore the nature of electron attachment to cytosine-rich DNA single strands. An oligomer dinucleoside phosphate deoxycytidylyl-3',5'-deoxycytidine (dCpdC) was selected as a model system for investigations by density functional theory. Electron distribution patterns for the radical anions of dCpdC in aqueous solution were explored. The excess electron may reside on the nucleobase at the 5' position (dC(•-)pdC) or at the 3' position (dCpdC(•-)). From comparison with electron attachment to the cytosine related DNA fragments, the electron affinity for the formation of the cytosine-centered radical anion in DNA is estimated to be around 2.2 eV. Electron attachment to cytosine sites in DNA single strands might cause perturbations of local structural characteristics. Visible absorption spectroscopy may be applied to validate computational results and determine experimentally the existence of the base-centered radical anion. The time-dependent DFT study shows the absorption around 550-600 nm for the cytosine-centered radical anions of DNA oligomers. This indicates that if such species are detected experimentally they would be characterized by a distinctive color.

[A new concept in digestive surgery: the computer assisted surgical procedure, from virtual reality to telemanipulation].

PubMed

Marescaux, J; Clément, J M; Nord, M; Russier, Y; Tassetti, V; Mutter, D; Cotin, S; Ayache, N

1997-11-01

Surgical simulation increasingly appears to be an essential aspect of tomorrow's surgery. The development of a hepatic surgery simulator is an advanced concept calling for a new writing system which will transform the medical world: virtual reality. Virtual reality extends the perception of our five senses by representing more than the real state of things by the means of computer sciences and robotics. It consists of three concepts: immersion, navigation and interaction. Three reasons have led us to develop this simulator: the first is to provide the surgeon with a comprehensive visualisation of the organ. The second reason is to allow for planning and surgical simulation that could be compared with the detailed flight-plan for a commercial jet pilot. The third lies in the fact that virtual reality is an integrated part of the concept of computer assisted surgical procedure. The project consists of a sophisticated simulator which has to include five requirements: visual fidelity, interactivity, physical properties, physiological properties, sensory input and output. In this report we will describe how to get a realistic 3D model of the liver from bi-dimensional 2D medical images for anatomical and surgical training. The introduction of a tumor and the consequent planning and virtual resection is also described, as are force feedback and real-time interaction.

Simulation-Based Approach for Site-Specific Optimization of Hydrokinetic Turbine Arrays

NASA Astrophysics Data System (ADS)

Sotiropoulos, F.; Chawdhary, S.; Yang, X.; Khosronejad, A.; Angelidis, D.

2014-12-01

A simulation-based approach has been developed to enable site-specific optimization of tidal and current turbine arrays in real-life waterways. The computational code is based on the St. Anthony Falls Laboratory Virtual StreamLab (VSL3D), which is able to carry out high-fidelity simulations of turbulent flow and sediment transport processes in rivers and streams taking into account the arbitrary geometrical complexity characterizing natural waterways. The computational framework can be used either in turbine-resolving mode, to take into account all geometrical details of the turbine, or with the turbines parameterized as actuator disks or actuator lines. Locally refined grids are employed to dramatically increase the resolution of the simulation and enable efficient simulations of multi-turbine arrays. Turbine/sediment interactions are simulated using the coupled hydro-morphodynamic module of VSL3D. The predictive capabilities of the resulting computational framework will be demonstrated by applying it to simulate turbulent flow past a tri-frame configuration of hydrokinetic turbines in a rigid-bed turbulent open channel flow as well as turbines mounted on mobile bed open channels to investigate turbine/sediment interactions. The utility of the simulation-based approach for guiding the optimal development of turbine arrays in real-life waterways will also be discussed and demonstrated. This work was supported by NSF grant IIP-1318201. Simulations were carried out at the Minnesota Supercomputing Institute.

Automatic testing and assessment of neuroanatomy using a digital brain atlas: method and development of computer- and mobile-based applications.

PubMed

Nowinski, Wieslaw L; Thirunavuukarasuu, Arumugam; Ananthasubramaniam, Anand; Chua, Beng Choon; Qian, Guoyu; Nowinska, Natalia G; Marchenko, Yevgen; Volkau, Ihar

2009-10-01

Preparation of tests and student's assessment by the instructor are time consuming. We address these two tasks in neuroanatomy education by employing a digital media application with a three-dimensional (3D), interactive, fully segmented, and labeled brain atlas. The anatomical and vascular models in the atlas are linked to Terminologia Anatomica. Because the cerebral models are fully segmented and labeled, our approach enables automatic and random atlas-derived generation of questions to test location and naming of cerebral structures. This is done in four steps: test individualization by the instructor, test taking by the students at their convenience, automatic student assessment by the application, and communication of the individual assessment to the instructor. A computer-based application with an interactive 3D atlas and a preliminary mobile-based application were developed to realize this approach. The application works in two test modes: instructor and student. In the instructor mode, the instructor customizes the test by setting the scope of testing and student performance criteria, which takes a few seconds. In the student mode, the student is tested and automatically assessed. Self-testing is also feasible at any time and pace. Our approach is automatic both with respect to test generation and student assessment. It is also objective, rapid, and customizable. We believe that this approach is novel from computer-based, mobile-based, and atlas-assisted standpoints.

Applying Open Source Game Engine for Building Visual Simulation Training System of Fire Fighting

NASA Astrophysics Data System (ADS)

Yuan, Diping; Jin, Xuesheng; Zhang, Jin; Han, Dong

There's a growing need for fire departments to adopt a safe and fair method of training to ensure that the firefighting commander is in a position to manage a fire incident. Visual simulation training systems, with their ability to replicate and interact with virtual fire scenarios through the use of computer graphics or VR, become an effective and efficient method for fire ground education. This paper describes the system architecture and functions of a visual simulated training system of fire fighting on oil storage, which adopting Delat3D, a open source game and simulation engine, to provide realistic 3D views. It presents that using open source technology provides not only the commercial-level 3D effects but also a great reduction of cost.

Appropriate description of intermolecular interactions in the methane hydrates: an assessment of DFT methods.

PubMed

Liu, Yuan; Zhao, Jijun; Li, Fengyu; Chen, Zhongfang

2013-01-15

Accurate description of hydrogen-bonding energies between water molecules and van der Waals interactions between guest molecules and host water cages is crucial for study of methane hydrates (MHs). Using high-level ab initio MP2 and CCSD(T) results as the reference, we carefully assessed the performance of a variety of exchange-correlation functionals and various basis sets in describing the noncovalent interactions in MH. The functionals under investigation include the conventional GGA, meta-GGA, and hybrid functionals (PBE, PW91, TPSS, TPSSh, B3LYP, and X3LYP), long-range corrected functionals (ωB97X, ωB97, LC-ωPBE, CAM-B3LYP, and LC-TPSS), the newly developed Minnesota class functionals (M06-L, M06-HF, M06, and M06-2X), and the dispersion-corrected density functional theory (DFT) (DFT-D) methods (B97-D, ωB97X-D, PBE-TS, PBE-Grimme, and PW91-OBS). We found that the conventional functionals are not suitable for MH, notably, the widely used B3LYP functional even predicts repulsive interaction between CH(4) and (H(2)O)(6) cluster. M06-2X is the best among the M06-Class functionals. The ωB97X-D outperforms the other DFT-D methods and is recommended for accurate first-principles calculations of MH. B97-D is also acceptable as a compromise of computational cost and precision. Considering both accuracy and efficiency, B97-D, ωB97X-D, and M06-2X functional with 6-311++G(2d,2p) basis set without basis set superposition error (BSSE) correction are recommended. Though a fairly large basis set (e.g., aug-cc-pVTZ) and BSSE correction are necessary for a reliable MP2 calculation, DFT methods are less sensitive to the basis set and BSSE correction if the basis set is sufficient (e.g., 6-311++G(2d,2p)). These assessments provide useful guidance for choosing appropriate methodology of first-principles simulation of MH and related systems. © 2012 Wiley Periodicals, Inc. Copyright © 2012 Wiley Periodicals, Inc.

Interactive reconstructions of cranial 3D implants under MeVisLab as an alternative to commercial planning software.

PubMed

Egger, Jan; Gall, Markus; Tax, Alois; Ücal, Muammer; Zefferer, Ulrike; Li, Xing; von Campe, Gord; Schäfer, Ute; Schmalstieg, Dieter; Chen, Xiaojun

2017-01-01

In this publication, the interactive planning and reconstruction of cranial 3D Implants under the medical prototyping platform MeVisLab as alternative to commercial planning software is introduced. In doing so, a MeVisLab prototype consisting of a customized data-flow network and an own C++ module was set up. As a result, the Computer-Aided Design (CAD) software prototype guides a user through the whole workflow to generate an implant. Therefore, the workflow begins with loading and mirroring the patients head for an initial curvature of the implant. Then, the user can perform an additional Laplacian smoothing, followed by a Delaunay triangulation. The result is an aesthetic looking and well-fitting 3D implant, which can be stored in a CAD file format, e.g. STereoLithography (STL), for 3D printing. The 3D printed implant can finally be used for an in-depth pre-surgical evaluation or even as a real implant for the patient. In a nutshell, our research and development shows that a customized MeVisLab software prototype can be used as an alternative to complex commercial planning software, which may also not be available in every clinic. Finally, not to conform ourselves directly to available commercial software and look for other options that might improve the workflow.

Interactive 3-D graphics workstations in stereotaxy: clinical requirements, algorithms, and solutions

NASA Astrophysics Data System (ADS)

Ehricke, Hans-Heino; Daiber, Gerhard; Sonntag, Ralf; Strasser, Wolfgang; Lochner, Mathias; Rudi, Lothar S.; Lorenz, Walter J.

1992-09-01

In stereotactic treatment planning the spatial relationships between a variety of objects has to be taken into account in order to avoid destruction of vital brain structures and rupture of vasculature. The visualization of these highly complex relations may be supported by 3-D computer graphics methods. In this context the three-dimensional display of the intracranial vascular tree and additional objects, such as neuroanatomy, pathology, stereotactic devices, or isodose surfaces, is of high clinical value. We report an advanced rendering method for a depth-enhanced maximum intensity projection from magnetic resonance angiography (MRA) and a walk-through approach to the analysis of MRA volume data. Furthermore, various methods for a multiple-object 3-D rendering in stereotaxy are discussed. The development of advanced applications in medical imaging can hardly be successful if image acquisition problems are disregarded. We put particular emphasis on the use of conventional MRI and MRA for stereotactic guidance. The problem of MR distortion is discussed and a novel three- dimensional approach to the quantification and correction of the distortion patterns is presented. Our results suggest that the sole use of MR for stereotactic guidance is highly practical. The true three-dimensionality of the acquired datasets opens up new perspectives to stereotactic treatment planning. For the first time it is possible now to integrate all the necessary information into 3-D scenes, thus enabling an interactive 3-D planning.

Interactive reconstructions of cranial 3D implants under MeVisLab as an alternative to commercial planning software

PubMed Central

Egger, Jan; Gall, Markus; Tax, Alois; Ücal, Muammer; Zefferer, Ulrike; Li, Xing; von Campe, Gord; Schäfer, Ute; Schmalstieg, Dieter; Chen, Xiaojun

2017-01-01

In this publication, the interactive planning and reconstruction of cranial 3D Implants under the medical prototyping platform MeVisLab as alternative to commercial planning software is introduced. In doing so, a MeVisLab prototype consisting of a customized data-flow network and an own C++ module was set up. As a result, the Computer-Aided Design (CAD) software prototype guides a user through the whole workflow to generate an implant. Therefore, the workflow begins with loading and mirroring the patients head for an initial curvature of the implant. Then, the user can perform an additional Laplacian smoothing, followed by a Delaunay triangulation. The result is an aesthetic looking and well-fitting 3D implant, which can be stored in a CAD file format, e.g. STereoLithography (STL), for 3D printing. The 3D printed implant can finally be used for an in-depth pre-surgical evaluation or even as a real implant for the patient. In a nutshell, our research and development shows that a customized MeVisLab software prototype can be used as an alternative to complex commercial planning software, which may also not be available in every clinic. Finally, not to conform ourselves directly to available commercial software and look for other options that might improve the workflow. PMID:28264062

Painting models

NASA Astrophysics Data System (ADS)

Baart, F.; Donchyts, G.; van Dam, A.; Plieger, M.

2015-12-01

The emergence of interactive art has blurred the line between electronic, computer graphics and art. Here we apply this art form to numerical models. Here we show how the transformation of a numerical model into an interactive painting can both provide insights and solve real world problems. The cases that are used as an example include forensic reconstructions, dredging optimization, barrier design. The system can be fed using any source of time varying vector fields, such as hydrodynamic models. The cases used here, the Indian Ocean (HYCOM), the Wadden Sea (Delft3D Curvilinear), San Francisco Bay (3Di subgrid and Delft3D Flexible Mesh), show that the method used is suitable for different time and spatial scales. High resolution numerical models become interactive paintings by exchanging their velocity fields with a high resolution (>=1M cells) image based flow visualization that runs in a html5 compatible web browser. The image based flow visualization combines three images into a new image: the current image, a drawing, and a uv + mask field. The advection scheme that computes the resultant image is executed in the graphics card using WebGL, allowing for 1M grid cells at 60Hz performance on mediocre graphic cards. The software is provided as open source software. By using different sources for a drawing one can gain insight into several aspects of the velocity fields. These aspects include not only the commonly represented magnitude and direction, but also divergence, topology and turbulence .

A Computational Study of Chalcogen-containing H2 X…YF and (CH3 )2 X…YF (X=O, S, Se; Y=F, Cl, H) and Pnicogen-containing H3 X'…YF and (CH3 )3 X'…YF (X'=N, P, As) Complexes.

PubMed

McDowell, Sean A C; Buckingham, A David

2018-04-20

A computational study was undertaken for the model complexes H 2 X…YF and (CH 3 ) 2 X…YF (X=O, S, Se; Y=F, Cl, H), and H 3 X'…YF and (CH 3 ) 3 X'…YF (X'=N, P, As), at the MP2/6-311++G(d,p) level of theory. For H 2 X…YF and H 3 X'…YF, noncovalent interactions dominate the binding in order of increasing YF dipole moment, except for H 3 As…F 2 , and possibly H 3 As…ClF. However, for the methyl-substituted complexes (CH 3 ) 2 X…YF and (CH 3 ) 3 X'…YF the binding is especially strong for the complexes containing F 2 , implying significant chemical bonding between the interacting molecules. The relative stability of these complexes can be rationalized by the difference in the electronegativity of the X or X' and Y atoms. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Integrating Intracellular Dynamics Using CompuCell3D and Bionetsolver: Applications to Multiscale Modelling of Cancer Cell Growth and Invasion

PubMed Central

Andasari, Vivi; Roper, Ryan T.; Swat, Maciej H.; Chaplain, Mark A. J.

2012-01-01

In this paper we present a multiscale, individual-based simulation environment that integrates CompuCell3D for lattice-based modelling on the cellular level and Bionetsolver for intracellular modelling. CompuCell3D or CC3D provides an implementation of the lattice-based Cellular Potts Model or CPM (also known as the Glazier-Graner-Hogeweg or GGH model) and a Monte Carlo method based on the metropolis algorithm for system evolution. The integration of CC3D for cellular systems with Bionetsolver for subcellular systems enables us to develop a multiscale mathematical model and to study the evolution of cell behaviour due to the dynamics inside of the cells, capturing aspects of cell behaviour and interaction that is not possible using continuum approaches. We then apply this multiscale modelling technique to a model of cancer growth and invasion, based on a previously published model of Ramis-Conde et al. (2008) where individual cell behaviour is driven by a molecular network describing the dynamics of E-cadherin and -catenin. In this model, which we refer to as the centre-based model, an alternative individual-based modelling technique was used, namely, a lattice-free approach. In many respects, the GGH or CPM methodology and the approach of the centre-based model have the same overall goal, that is to mimic behaviours and interactions of biological cells. Although the mathematical foundations and computational implementations of the two approaches are very different, the results of the presented simulations are compatible with each other, suggesting that by using individual-based approaches we can formulate a natural way of describing complex multi-cell, multiscale models. The ability to easily reproduce results of one modelling approach using an alternative approach is also essential from a model cross-validation standpoint and also helps to identify any modelling artefacts specific to a given computational approach. PMID:22461894

Crystallographic and computational study of a network composed of [ZnCl4]2- anions and triply protonated 4'-functionalized terpyridine cations.

PubMed

Granifo, Juan; Suárez, Sebastián; Boubeta, Fernando; Baggio, Ricardo

2017-12-01

We report herein the synthesis, crystallographic analysis and a study of the noncovalent interactions observed in the new 4'-substituted terpyridine-based derivative bis[4'-(isoquinolin-2-ium-4-yl)-2,2':6',2''-terpyridine-1,1''-diium] tris[tetrachloridozincate(II)] monohydrate, (C 24 H 19 N 4 ) 2 [ZnCl 4 ] 3 ·H 2 O or (ITPH 3 ) 2 [ZnCl 4 ] 3 ·H 2 O, where (ITPH 3 ) 3+ is the triply protonated cation derived from 4'-(isoquinolin-4-yl)-2,2':6',2''-terpyridine (ITP) [Granifo et al. (2016). Acta Cryst. C72, 932-938]. The (ITPH 3 ) 3+ cation presents a number of interesting similarities and differences compared with its neutral ITP relative, mainly in the role fulfilled in the packing arrangement by the profuse set of D-H...A [D (donor) = C, N or O; A (acceptor) = O or Cl], π-π and anion...π noncovalent interactions present. We discuss these interactions in two different complementary ways, viz. using a point-to-point approach in the light of Bader's theory of Atoms In Molecules (AIM), analyzing the individual significance of each interaction, and in a more `global' analysis, making use of the Hirshfeld surfaces and the associated enrichment ratio (ER) approach, evaluating the surprisingly large co-operative effect of the superabundant weaker contacts.

Automatic Testing and Assessment of Neuroanatomy Using a Digital Brain Atlas: Method and Development of Computer- and Mobile-Based Applications

ERIC Educational Resources Information Center

Nowinski, Wieslaw L.; Thirunavuukarasuu, Arumugam; Ananthasubramaniam, Anand; Chua, Beng Choon; Qian, Guoyu; Nowinska, Natalia G.; Marchenko, Yevgen; Volkau, Ihar

2009-01-01

Preparation of tests and student's assessment by the instructor are time consuming. We address these two tasks in neuroanatomy education by employing a digital media application with a three-dimensional (3D), interactive, fully segmented, and labeled brain atlas. The anatomical and vascular models in the atlas are linked to "Terminologia…

A Learning Game for Youth Financial Literacy Education in the Teen Grid of Second Life Three-Dimensional Virtual Environment

ERIC Educational Resources Information Center

Liu, Chang; Franklin, Teresa; Shelor, Roger; Ozercan, Sertac; Reuter, Jarrod; Ye, En; Moriarty, Scott

2011-01-01

Game-like three-dimensional (3D) virtual worlds have become popular venues for youth to explore and interact with friends. To bring vital financial literacy education to them in places they frequent, a multi-disciplinary team of computer scientists, educators, and financial experts developed a youth-oriented financial literacy education game in…

Interactive High-Relief Reconstruction for Organic and Double-Sided Objects from a Photo.

PubMed

Yeh, Chih-Kuo; Huang, Shi-Yang; Jayaraman, Pradeep Kumar; Fu, Chi-Wing; Lee, Tong-Yee

2017-07-01

We introduce an interactive user-driven method to reconstruct high-relief 3D geometry from a single photo. Particularly, we consider two novel but challenging reconstruction issues: i) common non-rigid objects whose shapes are organic rather than polyhedral/symmetric, and ii) double-sided structures, where front and back sides of some curvy object parts are revealed simultaneously on image. To address these issues, we develop a three-stage computational pipeline. First, we construct a 2.5D model from the input image by user-driven segmentation, automatic layering, and region completion, handling three common types of occlusion. Second, users can interactively mark-up slope and curvature cues on the image to guide our constrained optimization model to inflate and lift up the image layers. We provide real-time preview of the inflated geometry to allow interactive editing. Third, we stitch and optimize the inflated layers to produce a high-relief 3D model. Compared to previous work, we can generate high-relief geometry with large viewing angles, handle complex organic objects with multiple occluded regions and varying shape profiles, and reconstruct objects with double-sided structures. Lastly, we demonstrate the applicability of our method on a wide variety of input images with human, animals, flowers, etc.

A scalable nonlinear fluid-structure interaction solver based on a Schwarz preconditioner with isogeometric unstructured coarse spaces in 3D

NASA Astrophysics Data System (ADS)

Kong, Fande; Cai, Xiao-Chuan

2017-07-01

Nonlinear fluid-structure interaction (FSI) problems on unstructured meshes in 3D appear in many applications in science and engineering, such as vibration analysis of aircrafts and patient-specific diagnosis of cardiovascular diseases. In this work, we develop a highly scalable, parallel algorithmic and software framework for FSI problems consisting of a nonlinear fluid system and a nonlinear solid system, that are coupled monolithically. The FSI system is discretized by a stabilized finite element method in space and a fully implicit backward difference scheme in time. To solve the large, sparse system of nonlinear algebraic equations at each time step, we propose an inexact Newton-Krylov method together with a multilevel, smoothed Schwarz preconditioner with isogeometric coarse meshes generated by a geometry preserving coarsening algorithm. Here "geometry" includes the boundary of the computational domain and the wet interface between the fluid and the solid. We show numerically that the proposed algorithm and implementation are highly scalable in terms of the number of linear and nonlinear iterations and the total compute time on a supercomputer with more than 10,000 processor cores for several problems with hundreds of millions of unknowns.

A tesselation-based model for intensity estimation and laser plasma interactions calculations in three dimensions

NASA Astrophysics Data System (ADS)

Colaïtis, A.; Chapman, T.; Strozzi, D.; Divol, L.; Michel, P.

2018-03-01

A three-dimensional laser propagation model for computation of laser-plasma interactions is presented. It is focused on indirect drive geometries in inertial confinement fusion and formulated for use at large temporal and spatial scales. A modified tesselation-based estimator and a relaxation scheme are used to estimate the intensity distribution in plasma from geometrical optics rays. Comparisons with reference solutions show that this approach is well-suited to reproduce realistic 3D intensity field distributions of beams smoothed by phase plates. It is shown that the method requires a reduced number of rays compared to traditional rigid-scale intensity estimation. Using this field estimator, we have implemented laser refraction, inverse-bremsstrahlung absorption, and steady-state crossed-beam energy transfer with a linear kinetic model in the numerical code Vampire. Probe beam amplification and laser spot shapes are compared with experimental results and pf3d paraxial simulations. These results are promising for the efficient and accurate computation of laser intensity distributions in holhraums, which is of importance for determining the capsule implosion shape and risks of laser-plasma instabilities such as hot electron generation and backscatter in multi-beam configurations.

A scalable nonlinear fluid–structure interaction solver based on a Schwarz preconditioner with isogeometric unstructured coarse spaces in 3D

DOE PAGES

Kong, Fande; Cai, Xiao-Chuan

2017-03-24

Nonlinear fluid-structure interaction (FSI) problems on unstructured meshes in 3D appear many applications in science and engineering, such as vibration analysis of aircrafts and patient-specific diagnosis of cardiovascular diseases. In this work, we develop a highly scalable, parallel algorithmic and software framework for FSI problems consisting of a nonlinear fluid system and a nonlinear solid system, that are coupled monolithically. The FSI system is discretized by a stabilized finite element method in space and a fully implicit backward difference scheme in time. To solve the large, sparse system of nonlinear algebraic equations at each time step, we propose an inexactmore » Newton-Krylov method together with a multilevel, smoothed Schwarz preconditioner with isogeometric coarse meshes generated by a geometry preserving coarsening algorithm. Here ''geometry'' includes the boundary of the computational domain and the wet interface between the fluid and the solid. We show numerically that the proposed algorithm and implementation are highly scalable in terms of the number of linear and nonlinear iterations and the total compute time on a supercomputer with more than 10,000 processor cores for several problems with hundreds of millions of unknowns.« less

Distributed medical services within the ATM-based Berlin regional test bed

NASA Astrophysics Data System (ADS)

Thiel, Andreas; Bernarding, Johannes; Krauss, Manfred; Schulz, Sandra; Tolxdorff, Thomas

1996-05-01

The ATM-based Metropolitan Area Network (MAN) of Berlin connects two university hospitals (Benjamin Franklin University Hospital and Charite) with the computer resources of the Technical University of Berlin (TUB). Distributed new medical services have been implemented and will be evaluated within the highspeed MAN of Berlin. The network with its data transmission rates of up to 155 Mbit/s renders these medical services externally available to practicing physicians. Resource and application sharing is demonstrated by the use of two software systems. The first software system is an interactive 3D reconstruction tool (3D- Medbild), based on a client-server mechanism. This structure allows the use of high- performance computers at the TUB from the low-level workstations in the hospitals. A second software system, RAMSES, utilizes a tissue database of Magnetic Resonance Images. For the remote control of the software, the developed applications use standards such as DICOM 3.0 and features of the World Wide Web. Data security concepts are being tested and integrated for the needs of the sensitive medical data. The highspeed network is the necessary prerequisite for the clinical evaluation of data in a joint teleconference. The transmission of digitized real-time sequences such as video and ultrasound and the interactive manipulation of data are made possible by Multi Media tools.

Virtual Character Animation Based on Affordable Motion Capture and Reconfigurable Tangible Interfaces.

PubMed

Lamberti, Fabrizio; Paravati, Gianluca; Gatteschi, Valentina; Cannavo, Alberto; Montuschi, Paolo

2018-05-01

Software for computer animation is generally characterized by a steep learning curve, due to the entanglement of both sophisticated techniques and interaction methods required to control 3D geometries. This paper proposes a tool designed to support computer animation production processes by leveraging the affordances offered by articulated tangible user interfaces and motion capture retargeting solutions. To this aim, orientations of an instrumented prop are recorded together with animator's motion in the 3D space and used to quickly pose characters in the virtual environment. High-level functionalities of the animation software are made accessible via a speech interface, thus letting the user control the animation pipeline via voice commands while focusing on his or her hands and body motion. The proposed solution exploits both off-the-shelf hardware components (like the Lego Mindstorms EV3 bricks and the Microsoft Kinect, used for building the tangible device and tracking animator's skeleton) and free open-source software (like the Blender animation tool), thus representing an interesting solution also for beginners approaching the world of digital animation for the first time. Experimental results in different usage scenarios show the benefits offered by the designed interaction strategy with respect to a mouse & keyboard-based interface both for expert and non-expert users.

Hybrid parallel computing architecture for multiview phase shifting

NASA Astrophysics Data System (ADS)

Zhong, Kai; Li, Zhongwei; Zhou, Xiaohui; Shi, Yusheng; Wang, Congjun

2014-11-01

The multiview phase-shifting method shows its powerful capability in achieving high resolution three-dimensional (3-D) shape measurement. Unfortunately, this ability results in very high computation costs and 3-D computations have to be processed offline. To realize real-time 3-D shape measurement, a hybrid parallel computing architecture is proposed for multiview phase shifting. In this architecture, the central processing unit can co-operate with the graphic processing unit (GPU) to achieve hybrid parallel computing. The high computation cost procedures, including lens distortion rectification, phase computation, correspondence, and 3-D reconstruction, are implemented in GPU, and a three-layer kernel function model is designed to simultaneously realize coarse-grained and fine-grained paralleling computing. Experimental results verify that the developed system can perform 50 fps (frame per second) real-time 3-D measurement with 260 K 3-D points per frame. A speedup of up to 180 times is obtained for the performance of the proposed technique using a NVIDIA GT560Ti graphics card rather than a sequential C in a 3.4 GHZ Inter Core i7 3770.

COLLABORATIVE RESEARCH AND DEVELOPMENT (CR&D) Delivery Order 0034: Aircraft Coatings Modeling and Simulation

DTIC Science & Technology

2008-03-01

bonded potentials used. The interactions between the beads were described using 6-12 Lennard - Jones (LJ) potential (Equation (1)) with a 2.5 d cutoff...in Lennard - Jones potential for the non-bonded interactions is at 1.12 d in line with the second peak. The remainder of the g(r)chain-chain has...Simulator). 40 Lennard - Jones and Coulombic interactions for pairs of organic atoms were computed using a switching function with inner and outer cutoffs of

JET2 Viewer: a database of predicted multiple, possibly overlapping, protein-protein interaction sites for PDB structures.

PubMed

Ripoche, Hugues; Laine, Elodie; Ceres, Nicoletta; Carbone, Alessandra

2017-01-04

The database JET2 Viewer, openly accessible at http://www.jet2viewer.upmc.fr/, reports putative protein binding sites for all three-dimensional (3D) structures available in the Protein Data Bank (PDB). This knowledge base was generated by applying the computational method JET 2 at large-scale on more than 20 000 chains. JET 2 strategy yields very precise predictions of interacting surfaces and unravels their evolutionary process and complexity. JET2 Viewer provides an online intelligent display, including interactive 3D visualization of the binding sites mapped onto PDB structures and suitable files recording JET 2 analyses. Predictions were evaluated on more than 15 000 experimentally characterized protein interfaces. This is, to our knowledge, the largest evaluation of a protein binding site prediction method. The overall performance of JET 2 on all interfaces are: Sen = 52.52, PPV = 51.24, Spe = 80.05, Acc = 75.89. The data can be used to foster new strategies for protein-protein interactions modulation and interaction surface redesign. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

Binding free energy predictions of farnesoid X receptor (FXR) agonists using a linear interaction energy (LIE) approach with reliability estimation: application to the D3R Grand Challenge 2

NASA Astrophysics Data System (ADS)

Rifai, Eko Aditya; van Dijk, Marc; Vermeulen, Nico P. E.; Geerke, Daan P.

2018-01-01

Computational protein binding affinity prediction can play an important role in drug research but performing efficient and accurate binding free energy calculations is still challenging. In the context of phase 2 of the Drug Design Data Resource (D3R) Grand Challenge 2 we used our automated eTOX ALLIES approach to apply the (iterative) linear interaction energy (LIE) method and we evaluated its performance in predicting binding affinities for farnesoid X receptor (FXR) agonists. Efficiency was obtained by our pre-calibrated LIE models and molecular dynamics (MD) simulations at the nanosecond scale, while predictive accuracy was obtained for a small subset of compounds. Using our recently introduced reliability estimation metrics, we could classify predictions with higher confidence by featuring an applicability domain (AD) analysis in combination with protein-ligand interaction profiling. The outcomes of and agreement between our AD and interaction-profile analyses to distinguish and rationalize the performance of our predictions highlighted the relevance of sufficiently exploring protein-ligand interactions during training and it demonstrated the possibility to quantitatively and efficiently evaluate if this is achieved by using simulation data only.

Simple model of hydrophobic hydration.

PubMed

Lukšič, Miha; Urbic, Tomaz; Hribar-Lee, Barbara; Dill, Ken A

2012-05-31

Water is an unusual liquid in its solvation properties. Here, we model the process of transferring a nonpolar solute into water. Our goal was to capture the physical balance between water's hydrogen bonding and van der Waals interactions in a model that is simple enough to be nearly analytical and not heavily computational. We develop a 2-dimensional Mercedes-Benz-like model of water with which we compute the free energy, enthalpy, entropy, and the heat capacity of transfer as a function of temperature, pressure, and solute size. As validation, we find that this model gives the same trends as Monte Carlo simulations of the underlying 2D model and gives qualitative agreement with experiments. The advantages of this model are that it gives simple insights and that computational time is negligible. It may provide a useful starting point for developing more efficient and more realistic 3D models of aqueous solvation.

Diffraction of seismic waves from 3-D canyons and alluvial basins modeled using the Fast Multipole-accelerated BEM

NASA Astrophysics Data System (ADS)

Chaillat, S.; Bonnet, M.; Semblat, J.

2007-12-01

Seismic wave propagation and amplification in complex media is a major issue in the field of seismology. To compute seismic wave propagation in complex geological structures such as in alluvial basins, various numerical methods have been proposed. The main advantage of the Boundary Element Method (BEM) is that only the domain boundaries (and possibly interfaces) are discretized, leading to a reduction of the number of degrees of freedom. The main drawback of the standard BEM is that the governing matrix is full and non- symmetric, which gives rise to high computational and memory costs. In other areas where the BEM is used (electromagnetism, acoustics), considerable speedup of solution time and decrease of memory requirements have been achieved through the development, over the last decade, of the Fast Multipole Method (FMM). The goal of the FMM is to speed up the matrix-vector product computation needed at each iteration of the GMRES iterative solver. Moreover, the governing matrix is never explicitly formed, which leads to a storage requirement well below the memory necessary for holding the complete matrix. The FMM-accelerated BEM therefore achieves substantial savings in both CPU time and memory. In this work, the FMM is extended to the 3-D frequency-domain elastodynamics and applied to the computation of seismic wave propagation in 3-D. The efficiency of the present FMM-BEM is demonstrated on seismology- oriented examples. First, the diffraction of a plane wave or a point source by a 3-D canyon is studied. The influence of the size of the meshed part of the free surface is studied, and computations are performed for non- dimensional frequencies higher than those considered in other studies (thanks to the use of the FM-BEM), with which comparisons are made whenever possible. The method is also applied to analyze the diffraction of a plane wave or a point source by a 3-D alluvial basin. A parametrical study is performed on the effect of the shape of the basin and the interaction of the wavefield with the basin edges is analyzed.

Skin-Friction Measurements in a 3-D, Supersonic Shock-Wave/Boundary-Layer Interaction

NASA Technical Reports Server (NTRS)

Wideman, J. K.; Brown, J. L.; Miles, J. B.; Ozcan, O.

1994-01-01

The experimental documentation of a three-dimensional shock-wave/boundary-layer interaction in a nominal Mach 3 cylinder, aligned with the free-stream flow, and 20 deg. half-angle conical flare offset 1.27 cm from the cylinder centerline. Surface oil flow, laser light sheet illumination, and schlieren were used to document the flow topology. The data includes surface-pressure and skin-friction measurements. A laser interferometric skin friction data. Included in the skin-friction data are measurements within separated regions and three-dimensional measurements in highly-swept regions. The skin-friction data will be particularly valuable in turbulence modeling and computational fluid dynamics validation.

A Rocket Engine Design Expert System

NASA Technical Reports Server (NTRS)

Davidian, Kenneth J.

1989-01-01

The overall structure and capabilities of an expert system designed to evaluate rocket engine performance are described. The expert system incorporates a JANNAF standard reference computer code to determine rocket engine performance and a state of the art finite element computer code to calculate the interactions between propellant injection, energy release in the combustion chamber, and regenerative cooling heat transfer. Rule-of-thumb heuristics were incorporated for the H2-O2 coaxial injector design, including a minimum gap size constraint on the total number of injector elements. One dimensional equilibrium chemistry was used in the energy release analysis of the combustion chamber. A 3-D conduction and/or 1-D advection analysis is used to predict heat transfer and coolant channel wall temperature distributions, in addition to coolant temperature and pressure drop. Inputting values to describe the geometry and state properties of the entire system is done directly from the computer keyboard. Graphical display of all output results from the computer code analyses is facilitated by menu selection of up to five dependent variables per plot.

A modern approach to storing of 3D geometry of objects in machine engineering industry

NASA Astrophysics Data System (ADS)

Sokolova, E. A.; Aslanov, G. A.; Sokolov, A. A.

2017-02-01

3D graphics is a kind of computer graphics which has absorbed a lot from the vector and raster computer graphics. It is used in interior design projects, architectural projects, advertising, while creating educational computer programs, movies, visual images of parts and products in engineering, etc. 3D computer graphics allows one to create 3D scenes along with simulation of light conditions and setting up standpoints.

Non-Ballistic Vapor-Driven Ejecta

NASA Technical Reports Server (NTRS)

Wrobel, K. E.; Schultz, P. H.; Heineck, J. T.

2004-01-01

Impact-induced vaporization is a key component of early-time cratering mechanics. Previous experimental [1,2] and computational [e.g., 3] studies focused on the generation and expansion of vapor clouds in an attempt to better understand vaporization in hypervelocity impacts. Presented here is a new experimental approach to the study of impact-induced vaporization. The three-dimensional particle image velocimetry (3D PIV) system captures interactions between expanding vapor phases and fine particulates. Particles ejected early in the cratering process may be entrained in expanding gas phases generated at impact, altering their otherwise ballistic path of flight. 3D PIV allows identifying the presence of such non-ballistic ejecta from very early times in the cratering process.

Development of the mouse cochlea database (MCD).

PubMed

Santi, Peter A; Rapson, Ian; Voie, Arne

2008-09-01

The mouse cochlea database (MCD) provides an interactive, image database of the mouse cochlea for learning its anatomy and data mining of its resources. The MCD website is hosted on a centrally maintained, high-speed server at the following URL: (http://mousecochlea.umn.edu). The MCD contains two types of image resources, serial 2D image stacks and 3D reconstructions of cochlear structures. Complete image stacks of the cochlea from two different mouse strains were obtained using orthogonal plane fluorescence optical microscopy (OPFOS). 2D images of the cochlea are presented on the MCD website as: viewable images within a stack, 2D atlas of the cochlea, orthogonal sections, and direct volume renderings combined with isosurface reconstructions. In order to assess cochlear structures quantitatively, "true" cross-sections of the scala media along the length of the basilar membrane were generated by virtual resectioning of a cochlea orthogonal to a cochlear structure, such as the centroid of the basilar membrane or the scala media. 3D images are presented on the MCD website as: direct volume renderings, movies, interactive QuickTime VRs, flythrough, and isosurface 3D reconstructions of different cochlear structures. 3D computer models can also be used for solid model fabrication by rapid prototyping and models from different cochleas can be combined to produce an average 3D model. The MCD is the first comprehensive image resource on the mouse cochlea and is a new paradigm for understanding the anatomy of the cochlea, and establishing morphometric parameters of cochlear structures in normal and mutant mice.

Visualization of Unsteady Computational Fluid Dynamics

NASA Technical Reports Server (NTRS)

Haimes, Robert

1997-01-01

The current compute environment that most researchers are using for the calculation of 3D unsteady Computational Fluid Dynamic (CFD) results is a super-computer class machine. The Massively Parallel Processors (MPP's) such as the 160 node IBM SP2 at NAS and clusters of workstations acting as a single MPP (like NAS's SGI Power-Challenge array and the J90 cluster) provide the required computation bandwidth for CFD calculations of transient problems. If we follow the traditional computational analysis steps for CFD (and we wish to construct an interactive visualizer) we need to be aware of the following: (1) Disk space requirements. A single snap-shot must contain at least the values (primitive variables) stored at the appropriate locations within the mesh. For most simple 3D Euler solvers that means 5 floating point words. Navier-Stokes solutions with turbulence models may contain 7 state-variables. (2) Disk speed vs. Computational speeds. The time required to read the complete solution of a saved time frame from disk is now longer than the compute time for a set number of iterations from an explicit solver. Depending, on the hardware and solver an iteration of an implicit code may also take less time than reading the solution from disk. If one examines the performance improvements in the last decade or two, it is easy to see that depending on disk performance (vs. CPU improvement) may not be the best method for enhancing interactivity. (3) Cluster and Parallel Machine I/O problems. Disk access time is much worse within current parallel machines and cluster of workstations that are acting in concert to solve a single problem. In this case we are not trying to read the volume of data, but are running the solver and the solver outputs the solution. These traditional network interfaces must be used for the file system. (4) Numerics of particle traces. Most visualization tools can work upon a single snap shot of the data but some visualization tools for transient problems require dealing with time.

Visualizing 3D data obtained from microscopy on the Internet.

PubMed

Pittet, J J; Henn, C; Engel, A; Heymann, J B

1999-01-01

The Internet is a powerful communication medium increasingly exploited by business and science alike, especially in structural biology and bioinformatics. The traditional presentation of static two-dimensional images of real-world objects on the limited medium of paper can now be shown interactively in three dimensions. Many facets of this new capability have already been developed, particularly in the form of VRML (virtual reality modeling language), but there is a need to extend this capability for visualizing scientific data. Here we introduce a real-time isosurfacing node for VRML, based on the marching cube approach, allowing interactive isosurfacing. A second node does three-dimensional (3D) texture-based volume-rendering for a variety of representations. The use of computers in the microscopic and structural biosciences is extensive, and many scientific file formats exist. To overcome the problem of accessing such data from VRML and other tools, we implemented extensions to SGI's IFL (image format library). IFL is a file format abstraction layer defining communication between a program and a data file. These technologies are developed in support of the BioImage project, aiming to establish a database prototype for multidimensional microscopic data with the ability to view the data within a 3D interactive environment. Copyright 1999 Academic Press.

STARS: A general-purpose finite element computer program for analysis of engineering structures

NASA Technical Reports Server (NTRS)

Gupta, K. K.

1984-01-01

STARS (Structural Analysis Routines) is primarily an interactive, graphics-oriented, finite-element computer program for analyzing the static, stability, free vibration, and dynamic responses of damped and undamped structures, including rotating systems. The element library consists of one-dimensional (1-D) line elements, two-dimensional (2-D) triangular and quadrilateral shell elements, and three-dimensional (3-D) tetrahedral and hexahedral solid elements. These elements enable the solution of structural problems that include truss, beam, space frame, plane, plate, shell, and solid structures, or any combination thereof. Zero, finite, and interdependent deflection boundary conditions can be implemented by the program. The associated dynamic response analysis capability provides for initial deformation and velocity inputs, whereas the transient excitation may be either forces or accelerations. An effective in-core or out-of-core solution strategy is automatically employed by the program, depending on the size of the problem. Data input may be at random within a data set, and the program offers certain automatic data-generation features. Input data are formatted as an optimal combination of free and fixed formats. Interactive graphics capabilities enable convenient display of nodal deformations, mode shapes, and element stresses.

An overview of 3D software visualization.

PubMed

Teyseyre, Alfredo R; Campo, Marcelo R

2009-01-01

Software visualization studies techniques and methods for graphically representing different aspects of software. Its main goal is to enhance, simplify and clarify the mental representation a software engineer has of a computer system. During many years, visualization in 2D space has been actively studied, but in the last decade, researchers have begun to explore new 3D representations for visualizing software. In this article, we present an overview of current research in the area, describing several major aspects like: visual representations, interaction issues, evaluation methods and development tools. We also perform a survey of some representative tools to support different tasks, i.e., software maintenance and comprehension, requirements validation and algorithm animation for educational purposes, among others. Finally, we conclude identifying future research directions.

An efficient implementation of 3D high-resolution imaging for large-scale seismic data with GPU/CPU heterogeneous parallel computing

NASA Astrophysics Data System (ADS)

Xu, Jincheng; Liu, Wei; Wang, Jin; Liu, Linong; Zhang, Jianfeng

2018-02-01

De-absorption pre-stack time migration (QPSTM) compensates for the absorption and dispersion of seismic waves by introducing an effective Q parameter, thereby making it an effective tool for 3D, high-resolution imaging of seismic data. Although the optimal aperture obtained via stationary-phase migration reduces the computational cost of 3D QPSTM and yields 3D stationary-phase QPSTM, the associated computational efficiency is still the main problem in the processing of 3D, high-resolution images for real large-scale seismic data. In the current paper, we proposed a division method for large-scale, 3D seismic data to optimize the performance of stationary-phase QPSTM on clusters of graphics processing units (GPU). Then, we designed an imaging point parallel strategy to achieve an optimal parallel computing performance. Afterward, we adopted an asynchronous double buffering scheme for multi-stream to perform the GPU/CPU parallel computing. Moreover, several key optimization strategies of computation and storage based on the compute unified device architecture (CUDA) were adopted to accelerate the 3D stationary-phase QPSTM algorithm. Compared with the initial GPU code, the implementation of the key optimization steps, including thread optimization, shared memory optimization, register optimization and special function units (SFU), greatly improved the efficiency. A numerical example employing real large-scale, 3D seismic data showed that our scheme is nearly 80 times faster than the CPU-QPSTM algorithm. Our GPU/CPU heterogeneous parallel computing framework significant reduces the computational cost and facilitates 3D high-resolution imaging for large-scale seismic data.

CFD Study of Turbo-Ramjet Interactions in Hypersonic Airbreathing Propulsion System

NASA Technical Reports Server (NTRS)

Chang, Ing; Hunter, Louis G.

1996-01-01

Advanced airbreathing propulsion systems used in Mach 4-6 mission scenarios, usually involve turbo-ramjet configurations. As the engines transition from turbojet to ramjet, there is an operational envelope where both engines operate simultaneously. In the first phase of our study, an over/under nozzle configuration was analyzed. The two plumes from the turbojet and ramjet interact at the end of a common 2-D cowl, where they both reach an approximate Mach 3.0 condition and then jointly expand to Mach 3.6 at the common nozzle exit plane. For the problem analyzed, the turbojet engine operates at a higher nozzle pressure ratio than the ramjet, causes the turbojet plume overpowers the ramjet plume, deflecting it approximately 12 degrees downward and in turn the turbojet plume is deflected 6 degrees upward. In the process, shocks were formed at the deflections and a shear layer formed at the confluence of the two jets. This particular case was experimentally tested and the data were used to compare with a computational fluid dynamics (CFD) study using the PARC2D code. The CFD results were in good agreement with both static pressure distributions on the cowl separator and on nozzle walls. The thrust coefficients were also in reasonable agreement. In addition, inviscid relationships were developed around the confluence point, where the two exhaust jets meet, and these results compared favorably with the CFD results. In the second phase of our study, a 3-D CFD solution was generated to compare with the 2-D solution. The major difference between the 2-D and 3-D solutions was the interaction of the shock waves, generated by the plume interactions, on the sidewall. When a shock wave interacts with a sidewall and sidewall boundary layer, it is called a glancing shock sidewall interaction. These interactions entrain boundary layer flow down the shockline into a vortical flow pattern. The 3-D plots show the streamlines being entrained down the shockline. The pressure of the flow also decreases slightly as the sidewall is approached. Other difference between the 2-D and 3-D solutions were a lowering of the nozzle thrust coefficient value from 0.9850 (2-D) to 0.9807 (3-D), where the experimental value was 0.9790. In the third phase of our study, a different turbo-ramjet configuration was analyzed. The confluence of a supersonic turbojet and a subsonic ramjet in the turbine based combined-cycle (TBCC) propulsion system was studied by a 2-D CFD code. In the analysis, Mach 1.4 primary turbojet was mixed with the subsonic ramjet secondary flow in an ejector mode operation. Reasonable agreements were obtained with the supplied I-D TBCC solutions. For low downstream backpressure, the Fabri choke condition (Break-Point condition) was observed in the secondary flow within mixing zone. For sufficient high downstream backpressure, the Fabri choke no longer exist, the ramjet flow was reduced and the ejector flow became backpressure dependent. Highly non-uniform flow at ejector exit were observed, indicated that for smooth downstream combustion, the mixing of the two streams probably required some physical devices.

Journey to the centre of the cell: Virtual reality immersion into scientific data.

PubMed

Johnston, Angus P R; Rae, James; Ariotti, Nicholas; Bailey, Benjamin; Lilja, Andrew; Webb, Robyn; Ferguson, Charles; Maher, Sheryl; Davis, Thomas P; Webb, Richard I; McGhee, John; Parton, Robert G

2018-02-01

Visualization of scientific data is crucial not only for scientific discovery but also to communicate science and medicine to both experts and a general audience. Until recently, we have been limited to visualizing the three-dimensional (3D) world of biology in 2 dimensions. Renderings of 3D cells are still traditionally displayed using two-dimensional (2D) media, such as on a computer screen or paper. However, the advent of consumer grade virtual reality (VR) headsets such as Oculus Rift and HTC Vive means it is now possible to visualize and interact with scientific data in a 3D virtual world. In addition, new microscopic methods provide an unprecedented opportunity to obtain new 3D data sets. In this perspective article, we highlight how we have used cutting edge imaging techniques to build a 3D virtual model of a cell from serial block-face scanning electron microscope (SBEM) imaging data. This model allows scientists, students and members of the public to explore and interact with a "real" cell. Early testing of this immersive environment indicates a significant improvement in students' understanding of cellular processes and points to a new future of learning and public engagement. In addition, we speculate that VR can become a new tool for researchers studying cellular architecture and processes by populating VR models with molecular data. © 2017 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Interactive electromagnetic launcher simulation

NASA Astrophysics Data System (ADS)

Young, F. J.; Howland, H. R.; Hughes, W. F.; Fikse, D. A.

1982-01-01

The mathematical model, usage, and documentation of an interactive computer simulation for an electromagnetic launcher is presented. The launcher is modeled as an electrical circuit. Three slight variations of the program permit studies of a launcher with (1) rail skin effects, (2) rail skin effects and approximated storage coil skin effects, or (3) neither of these effects. Usage of the program as currently implemented on the Westinghouse R&D Univac 1106 is described, with a sample session shown. The implementation of the program permits rapid scoping of the effects of parameter changes.

MEGADOCK-Web: an integrated database of high-throughput structure-based protein-protein interaction predictions.

PubMed

Hayashi, Takanori; Matsuzaki, Yuri; Yanagisawa, Keisuke; Ohue, Masahito; Akiyama, Yutaka

2018-05-08

Protein-protein interactions (PPIs) play several roles in living cells, and computational PPI prediction is a major focus of many researchers. The three-dimensional (3D) structure and binding surface are important for the design of PPI inhibitors. Therefore, rigid body protein-protein docking calculations for two protein structures are expected to allow elucidation of PPIs different from known complexes in terms of 3D structures because known PPI information is not explicitly required. We have developed rapid PPI prediction software based on protein-protein docking, called MEGADOCK. In order to fully utilize the benefits of computational PPI predictions, it is necessary to construct a comprehensive database to gather prediction results and their predicted 3D complex structures and to make them easily accessible. Although several databases exist that provide predicted PPIs, the previous databases do not contain a sufficient number of entries for the purpose of discovering novel PPIs. In this study, we constructed an integrated database of MEGADOCK PPI predictions, named MEGADOCK-Web. MEGADOCK-Web provides more than 10 times the number of PPI predictions than previous databases and enables users to conduct PPI predictions that cannot be found in conventional PPI prediction databases. In MEGADOCK-Web, there are 7528 protein chains and 28,331,628 predicted PPIs from all possible combinations of those proteins. Each protein structure is annotated with PDB ID, chain ID, UniProt AC, related KEGG pathway IDs, and known PPI pairs. Additionally, MEGADOCK-Web provides four powerful functions: 1) searching precalculated PPI predictions, 2) providing annotations for each predicted protein pair with an experimentally known PPI, 3) visualizing candidates that may interact with the query protein on biochemical pathways, and 4) visualizing predicted complex structures through a 3D molecular viewer. MEGADOCK-Web provides a huge amount of comprehensive PPI predictions based on docking calculations with biochemical pathways and enables users to easily and quickly assess PPI feasibilities by archiving PPI predictions. MEGADOCK-Web also promotes the discovery of new PPIs and protein functions and is freely available for use at http://www.bi.cs.titech.ac.jp/megadock-web/ .

4D blood flow mapping using SPIM-microPIV in the developing zebrafish heart

NASA Astrophysics Data System (ADS)

Zickus, Vytautas; Taylor, Jonathan M.

2018-02-01

Fluid-structure interaction in the developing heart is an active area of research in developmental biology. However, investigation of heart dynamics is mostly limited to computational uid dynamics simulations using heart wall structure information only, or single plane blood ow information - so there is a need for 3D + time resolved data to fully understand cardiac function. We present an imaging platform combining selective plane illumination microscopy (SPIM) with micro particle image velocimetry (μPIV) to enable 3D-resolved flow mapping in a microscopic environment, free from many of the sources of error and bias present in traditional epi uorescence-based μPIV systems. By using our new system in conjunction with optical heart beat synchronization, we demonstrate the ability obtain non-invasive 3D + time resolved blood flow measurements in the heart of a living zebrafish embryo.