Analytical calculation of proton linear energy transfer in voxelized geometries including secondary protons.

PubMed

Sanchez-Parcerisa, D; Cortés-Giraldo, M A; Dolney, D; Kondrla, M; Fager, M; Carabe, A

2016-02-21

In order to integrate radiobiological modelling with clinical treatment planning for proton radiotherapy, we extended our in-house treatment planning system FoCa with a 3D analytical algorithm to calculate linear energy transfer (LET) in voxelized patient geometries. Both active scanning and passive scattering delivery modalities are supported. The analytical calculation is much faster than the Monte-Carlo (MC) method and it can be implemented in the inverse treatment planning optimization suite, allowing us to create LET-based objectives in inverse planning. The LET was calculated by combining a 1D analytical approach including a novel correction for secondary protons with pencil-beam type LET-kernels. Then, these LET kernels were inserted into the proton-convolution-superposition algorithm in FoCa. The analytical LET distributions were benchmarked against MC simulations carried out in Geant4. A cohort of simple phantom and patient plans representing a wide variety of sites (prostate, lung, brain, head and neck) was selected. The calculation algorithm was able to reproduce the MC LET to within 6% (1 standard deviation) for low-LET areas (under 1.7 keV μm(-1)) and within 22% for the high-LET areas above that threshold. The dose and LET distributions can be further extended, using radiobiological models, to include radiobiological effectiveness (RBE) calculations in the treatment planning system. This implementation also allows for radiobiological optimization of treatments by including RBE-weighted dose constraints in the inverse treatment planning process.

Analytical Method Used to Calculate Pile Foundations with the Widening Up on a Horizontal Static Impact

NASA Astrophysics Data System (ADS)

Kupchikova, N. V.; Kurbatskiy, E. N.

2017-11-01

This paper presents a methodology for the analytical research solutions for the work pile foundations with surface broadening and inclined side faces in the ground array, based on the properties of Fourier transform of finite functions. The comparative analysis of the calculation results using the suggested method for prismatic piles, piles with surface broadening prismatic with precast piles and end walls with precast wedges on the surface is described.

Mathematical model of polyethylene pipe bending stress state

NASA Astrophysics Data System (ADS)

Serebrennikov, Anatoly; Serebrennikov, Daniil

2018-03-01

Introduction of new machines and new technologies of polyethylene pipeline installation is usually based on the polyethylene pipe flexibility. It is necessary that existing bending stresses do not lead to an irreversible polyethylene pipe deformation and to violation of its strength characteristics. Derivation of the mathematical model which allows calculating analytically the bending stress level of polyethylene pipes with consideration of nonlinear characteristics is presented below. All analytical calculations made with the mathematical model are experimentally proved and confirmed.

A Meta-Analytic Study Concerning the Effect of Computer-Based Teaching on Academic Success in Turkey

ERIC Educational Resources Information Center

Batdi, Veli

2015-01-01

This research aims to investigate the effect of computer-based teaching (CBT) on students' academic success. The research used a meta-analytic method to reach a general conclusion by statistically calculating the results of a number of independent studies. In total, 78 studies (62 master's theses, 4 PhD theses, and 12 articles) concerning this…

Probabilistic assessment methodology for continuous-type petroleum accumulations

USGS Publications Warehouse

Crovelli, R.A.

2003-01-01

The analytic resource assessment method, called ACCESS (Analytic Cell-based Continuous Energy Spreadsheet System), was developed to calculate estimates of petroleum resources for the geologic assessment model, called FORSPAN, in continuous-type petroleum accumulations. The ACCESS method is based upon mathematical equations derived from probability theory in the form of a computer spreadsheet system. ?? 2003 Elsevier B.V. All rights reserved.

Analytical modeling and feasibility study of a multi-GPU cloud-based server (MGCS) framework for non-voxel-based dose calculations.

PubMed

Neylon, J; Min, Y; Kupelian, P; Low, D A; Santhanam, A

2017-04-01

In this paper, a multi-GPU cloud-based server (MGCS) framework is presented for dose calculations, exploring the feasibility of remote computing power for parallelization and acceleration of computationally and time intensive radiotherapy tasks in moving toward online adaptive therapies. An analytical model was developed to estimate theoretical MGCS performance acceleration and intelligently determine workload distribution. Numerical studies were performed with a computing setup of 14 GPUs distributed over 4 servers interconnected by a 1 Gigabits per second (Gbps) network. Inter-process communication methods were optimized to facilitate resource distribution and minimize data transfers over the server interconnect. The analytically predicted computation time predicted matched experimentally observations within 1-5 %. MGCS performance approached a theoretical limit of acceleration proportional to the number of GPUs utilized when computational tasks far outweighed memory operations. The MGCS implementation reproduced ground-truth dose computations with negligible differences, by distributing the work among several processes and implemented optimization strategies. The results showed that a cloud-based computation engine was a feasible solution for enabling clinics to make use of fast dose calculations for advanced treatment planning and adaptive radiotherapy. The cloud-based system was able to exceed the performance of a local machine even for optimized calculations, and provided significant acceleration for computationally intensive tasks. Such a framework can provide access to advanced technology and computational methods to many clinics, providing an avenue for standardization across institutions without the requirements of purchasing, maintaining, and continually updating hardware.

Determination of the distribution constants of aromatic compounds and steroids in biphasic micellar phosphonium ionic liquid/aqueous buffer systems by capillary electrokinetic chromatography.

PubMed

Lokajová, Jana; Railila, Annika; King, Alistair W T; Wiedmer, Susanne K

2013-09-20

The distribution constants of some analytes, closely connected to the petrochemical industry, between an aqueous phase and a phosphonium ionic liquid phase, were determined by ionic liquid micellar electrokinetic chromatography (MEKC). The phosphonium ionic liquids studied were the water-soluble tributyl(tetradecyl)phosphonium with chloride or acetate as the counter ion. The retention factors were calculated and used for determination of the distribution constants. For calculating the retention factors the electrophoretic mobilities of the ionic liquids were required, thus, we adopted the iterative process, based on a homologous series of alkyl benzoates. Calculation of the distribution constants required information on the phase-ratio of the systems. For this the critical micelle concentrations (CMC) of the ionic liquids were needed. The CMCs were calculated using a method based on PeakMaster simulations, using the electrophoretic mobilities of system peaks. The resulting distribution constants for the neutral analytes between the ionic liquid and the aqueous (buffer) phase were compared with octanol-water partitioning coefficients. The results indicate that there are other factors affecting the distribution of analytes between phases, than just simple hydrophobic interactions. Copyright © 2013 Elsevier B.V. All rights reserved.

No Impact of the Analytical Method Used for Determining Cystatin C on Estimating Glomerular Filtration Rate in Children.

PubMed

Alberer, Martin; Hoefele, Julia; Benz, Marcus R; Bökenkamp, Arend; Weber, Lutz T

2017-01-01

Measurement of inulin clearance is considered to be the gold standard for determining kidney function in children, but this method is time consuming and expensive. The glomerular filtration rate (GFR) is on the other hand easier to calculate by using various creatinine- and/or cystatin C (Cys C)-based formulas. However, for the determination of serum creatinine (Scr) and Cys C, different and non-interchangeable analytical methods exist. Given the fact that different analytical methods for the determination of creatinine and Cys C were used in order to validate existing GFR formulas, clinicians should be aware of the type used in their local laboratory. In this study, we compared GFR results calculated on the basis of different GFR formulas and either used Scr and Cys C values as determined by the analytical method originally employed for validation or values obtained by an alternative analytical method to evaluate any possible effects on the performance. Cys C values determined by means of an immunoturbidimetric assay were used for calculating the GFR using equations in which this analytical method had originally been used for validation. Additionally, these same values were then used in other GFR formulas that had originally been validated using a nephelometric immunoassay for determining Cys C. The effect of using either the compatible or the possibly incompatible analytical method for determining Cys C in the calculation of GFR was assessed in comparison with the GFR measured by creatinine clearance (CrCl). Unexpectedly, using GFR equations that employed Cys C values derived from a possibly incompatible analytical method did not result in a significant difference concerning the classification of patients as having normal or reduced GFR compared to the classification obtained on the basis of CrCl. Sensitivity and specificity were adequate. On the other hand, formulas using Cys C values derived from a compatible analytical method partly showed insufficient performance when compared to CrCl. Although clinicians should be aware of applying a GFR formula that is compatible with the locally used analytical method for determining Cys C and creatinine, other factors might be more crucial for the calculation of correct GFR values.

Solar neutrino masses and mixing from bilinear R-parity broken supersymmetry: Analytical versus numerical results

NASA Astrophysics Data System (ADS)

Díaz, M.; Hirsch, M.; Porod, W.; Romão, J.; Valle, J.

2003-07-01

We give an analytical calculation of solar neutrino masses and mixing at one-loop order within bilinear R-parity breaking supersymmetry, and compare our results to the exact numerical calculation. Our method is based on a systematic perturbative expansion of R-parity violating vertices to leading order. We find in general quite good agreement between the approximate and full numerical calculations, but the approximate expressions are much simpler to implement. Our formalism works especially well for the case of the large mixing angle Mikheyev-Smirnov-Wolfenstein solution, now strongly favored by the recent KamLAND reactor neutrino data.

Analytic continuation of quantum Monte Carlo data by stochastic analytical inference.

PubMed

Fuchs, Sebastian; Pruschke, Thomas; Jarrell, Mark

2010-05-01

We present an algorithm for the analytic continuation of imaginary-time quantum Monte Carlo data which is strictly based on principles of Bayesian statistical inference. Within this framework we are able to obtain an explicit expression for the calculation of a weighted average over possible energy spectra, which can be evaluated by standard Monte Carlo simulations, yielding as by-product also the distribution function as function of the regularization parameter. Our algorithm thus avoids the usual ad hoc assumptions introduced in similar algorithms to fix the regularization parameter. We apply the algorithm to imaginary-time quantum Monte Carlo data and compare the resulting energy spectra with those from a standard maximum-entropy calculation.

FastChem: An ultra-fast equilibrium chemistry

NASA Astrophysics Data System (ADS)

Kitzmann, Daniel; Stock, Joachim

2018-04-01

FastChem is an equilibrium chemistry code that calculates the chemical composition of the gas phase for given temperatures and pressures. Written in C++, it is based on a semi-analytic approach, and is optimized for extremely fast and accurate calculations.

TU-H-CAMPUS-IeP1-05: A Framework for the Analytic Calculation of Patient-Specific Dose Distribution Due to CBCT Scan for IGRT

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

Youn, H; Jeon, H; Nam, J

Purpose: To investigate the feasibility of an analytic framework to estimate patients’ absorbed dose distribution owing to daily cone-beam CT scan for image-guided radiation treatment. Methods: To compute total absorbed dose distribution, we separated the framework into primary and scattered dose calculations. Using the source parameters such as voltage, current, and bowtie filtration, for the primary dose calculation, we simulated the forward projection from the source to each voxel of an imaging object including some inhomogeneous inserts. Then we calculated the primary absorbed dose at each voxel based on the absorption probability deduced from the HU values and Beer’s law.more » In sequence, all voxels constructing the phantom were regarded as secondary sources to radiate scattered photons for scattered dose calculation. Details of forward projection were identical to that of the previous step. The secondary source intensities were given by using scatter-to- primary ratios provided by NIST. In addition, we compared the analytically calculated dose distribution with their Monte Carlo simulation results. Results: The suggested framework for absorbed dose estimation successfully provided the primary and secondary dose distributions of the phantom. Moreover, our analytic dose calculations and Monte Carlo calculations were well agreed each other even near the inhomogeneous inserts. Conclusion: This work indicated that our framework can be an effective monitor to estimate a patient’s exposure owing to cone-beam CT scan for image-guided radiation treatment. Therefore, we expected that the patient’s over-exposure during IGRT might be prevented by our framework.« less

Monitoring Cosmic Radiation Risk: Comparisons between Observations and Predictive Codes for Naval Aviation

DTIC Science & Technology

2009-01-01

proton PARMA PHITS -based Analytical Radiation Model in the Atmosphere PCAIRE Predictive Code for Aircrew Radiation Exposure PHITS Particle and...radiation transport code utilized is called PARMA ( PHITS based Analytical Radiation Model in the Atmosphere) [36]. The particle fluxes calculated from the...same dose equivalent coefficient regulations from the ICRP-60 regulations. As a result, the transport codes utilized by EXPACS ( PHITS ) and CARI-6

Monitoring Cosmic Radiation Risk: Comparisons Between Observations and Predictive Codes for Naval Aviation

DTIC Science & Technology

2009-07-05

proton PARMA PHITS -based Analytical Radiation Model in the Atmosphere PCAIRE Predictive Code for Aircrew Radiation Exposure PHITS Particle and Heavy...transport code utilized is called PARMA ( PHITS based Analytical Radiation Model in the Atmosphere) [36]. The particle fluxes calculated from the input...dose equivalent coefficient regulations from the ICRP-60 regulations. As a result, the transport codes utilized by EXPACS ( PHITS ) and CARI-6 (PARMA

Uncertainty Estimation for the Determination of Ni, Pb and Al in Natural Water Samples by SPE-ICP-OES

NASA Astrophysics Data System (ADS)

Ghorbani, A.; Farahani, M. Mahmoodi; Rabbani, M.; Aflaki, F.; Waqifhosain, Syed

2008-01-01

In this paper we propose uncertainty estimation for the analytical results we obtained from determination of Ni, Pb and Al by solidphase extraction and inductively coupled plasma optical emission spectrometry (SPE-ICP-OES). The procedure is based on the retention of analytes in the form of 8-hydroxyquinoline (8-HQ) complexes on a mini column of XAD-4 resin and subsequent elution with nitric acid. The influence of various analytical parameters including the amount of solid phase, pH, elution factors (concentration and volume of eluting solution), volume of sample solution, and amount of ligand on the extraction efficiency of analytes was investigated. To estimate the uncertainty of analytical result obtained, we propose assessing trueness by employing spiked sample. Two types of bias are calculated in the assessment of trueness: a proportional bias and a constant bias. We applied Nested design for calculating proportional bias and Youden method to calculate the constant bias. The results we obtained for proportional bias are calculated from spiked samples. In this case, the concentration found is plotted against the concentration added and the slop of standard addition curve is an estimate of the method recovery. Estimated method of average recovery in Karaj river water is: (1.004±0.0085) for Ni, (0.999±0.010) for Pb and (0.987±0.008) for Al.

An Analytic Tool to Investigate the Effect of Binder on the Sensitivity of HMX-Based Plastic Bonded Explosives in the Skid Test

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

Hayden, D. W.

This project will develop an analytical tool to calculate performance of HMX based PBXs in the skid test. The skid-test is used as a means to measure sensitivity for large charges in handling situations. Each series of skid tests requires dozens of drops of large billets. It is proposed that the reaction (or lack of one) of PBXs in the skid test is governed by the mechanical properties of the binder. If true, one might be able to develop an analytical tool to estimate skid test behavior for new PBX formulations. Others over the past 50 years have tried tomore » develop similar models. This project will research and summarize the works of others and couple the work of 3 into an analytical tool that can be run on a PC to calculate drop height of HMX based PBXs. Detonation due to dropping a billet is argued to be a dynamic thermal event. To avoid detonation, the heat created due to friction at impact, must be conducted into the charge or the target faster than the chemical kinetics can create additional energy. The methodology will involve numerically solving the Frank-Kamenetskii equation in one dimension. The analytical problem needs to be bounded in terms of how much heat is introduced to the billet and for how long. Assuming an inelastic collision with no rebound, the billet will be in contact with the target for a short duration determined by the equations of motion. For the purposes of the calculations, it will be assumed that if a detonation is to occur, it will transpire within that time. The surface temperature will be raised according to the friction created using the equations of motion of dropping the billet on a rigid surface. The study will connect the works of Charles Anderson, Alan Randolph, Larry Hatler, Alfonse Popolato, and Charles Mader into a single PC based analytic tool. Anderson's equations of motion will be used to calculate the temperature rise upon impact, the time this temperature is maintained (contact time) will be obtained from the work of Hatler et. al., and the reactive temperature rise will be obtained from Mader's work. Finally, the assessment of when a detonation occurs will be derived from Bowden and Yoffe's thermal explosion theory (hot spot).« less

Free iterative-complement-interaction calculations of the hydrogen molecule

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

Kurokawa, Yusaku; Nakashima, Hiroyuki; Nakatsuji, Hiroshi

2005-12-15

The free iterative-complement-interaction (ICI) method based on the scaled Schroedinger equation proposed previously has been applied to the calculations of very accurate wave functions of the hydrogen molecule in an analytical expansion form. All the variables were determined with the variational principle by calculating the necessary integrals analytically. The initial wave function and the scaling function were changes to see the effects on the convergence speed of the ICI calculations. The free ICI wave functions that were generated automatically were different from the existing wave functions, and this difference was shown to be physically important. The best wave function reportedmore » in this paper seems to be the best worldwide in the literature from the variational point of view. The quality of the wave function was examined by calculating the nuclear and electron cusps.« less

Depression among Latinos in the United States: A Meta-Analytic Review

ERIC Educational Resources Information Center

Menselson, Tamar; Rehkopf, David H.; Kubzansky, Laura D.

2008-01-01

The authors conducted a meta-analytic review to assess the prevalence of major depressive disorder and depressive symptoms among Latinos compared with non-Latino Whites in the United States using community-based data. Random-effects estimates were calculated for 8 studies meeting inclusion criteria that reported lifetime prevalence of major…

On the calculation of resonances by analytic continuation of eigenvalues from the stabilization graph

NASA Astrophysics Data System (ADS)

Haritan, Idan; Moiseyev, Nimrod

2017-07-01

Resonances play a major role in a large variety of fields in physics and chemistry. Accordingly, there is a growing interest in methods designed to calculate them. Recently, Landau et al. proposed a new approach to analytically dilate a single eigenvalue from the stabilization graph into the complex plane. This approach, termed Resonances Via Padé (RVP), utilizes the Padé approximant and is based on a unique analysis of the stabilization graph. Yet, analytic continuation of eigenvalues from the stabilization graph into the complex plane is not a new idea. In 1975, Jordan suggested an analytic continuation method based on the branch point structure of the stabilization graph. The method was later modified by McCurdy and McNutt, and it is still being used today. We refer to this method as the Truncated Characteristic Polynomial (TCP) method. In this manuscript, we perform an in-depth comparison between the RVP and the TCP methods. We demonstrate that while both methods are important and complementary, the advantage of one method over the other is problem-dependent. Illustrative examples are provided in the manuscript.

Safe bunker designing for the 18 MV Varian 2100 Clinac: a comparison between Monte Carlo simulation based upon data and new protocol recommendations.

PubMed

Beigi, Manije; Afarande, Fatemeh; Ghiasi, Hosein

2016-01-01

The aim of this study was to compare two bunkers designed by only protocols recommendations and Monte Carlo (MC) based upon data derived for an 18 MV Varian 2100Clinac accelerator. High energy radiation therapy is associated with fast and thermal photoneutrons. Adequate shielding against the contaminant neutron has been recommended by IAEA and NCRP new protocols. The latest protocols released by the IAEA (safety report No. 47) and NCRP report No. 151 were used for the bunker designing calculations. MC method based upon data was also derived. Two bunkers using protocols and MC upon data were designed and discussed. From designed door's thickness, the door designed by the MC simulation and Wu-McGinley analytical method was closer in both BPE and lead thickness. In the case of the primary and secondary barriers, MC simulation resulted in 440.11 mm for the ordinary concrete, total concrete thickness of 1709 mm was required. Calculating the same parameters value with the recommended analytical methods resulted in 1762 mm for the required thickness using 445 mm as recommended by TVL for the concrete. Additionally, for the secondary barrier the thickness of 752.05 mm was obtained. Our results showed MC simulation and the followed protocols recommendations in dose calculation are in good agreement in the radiation contamination dose calculation. Difference between the two analytical and MC simulation methods revealed that the application of only one method for the bunker design may lead to underestimation or overestimation in dose and shielding calculations.

Net analyte signal-based simultaneous determination of ethanol and water by quartz crystal nanobalance sensor.

PubMed

Mirmohseni, A; Abdollahi, H; Rostamizadeh, K

2007-02-28

Net analyte signal (NAS)-based method called HLA/GO was applied for the selectively determination of binary mixture of ethanol and water by quartz crystal nanobalance (QCN) sensor. A full factorial design was applied for the formation of calibration and prediction sets in the concentration ranges 5.5-22.2 microg mL(-1) for ethanol and 7.01-28.07 microg mL(-1) for water. An optimal time range was selected by procedure which was based on the calculation of the net analyte signal regression plot in any considered time window for each test sample. A moving window strategy was used for searching the region with maximum linearity of NAS regression plot (minimum error indicator) and minimum of PRESS value. On the base of obtained results, the differences on the adsorption profiles in the time range between 1 and 600 s were used to determine mixtures of both compounds by HLA/GO method. The calculation of the net analytical signal using HLA/GO method allows determination of several figures of merit like selectivity, sensitivity, analytical sensitivity and limit of detection, for each component. To check the ability of the proposed method in the selection of linear regions of adsorption profile, a test for detecting non-linear regions of adsorption profile data in the presence of methanol was also described. The results showed that the method was successfully applied for the determination of ethanol and water.

Analytical Study of 90Sr Betavoltaic Nuclear Battery Performance Based on p-n Junction Silicon

NASA Astrophysics Data System (ADS)

Rahastama, Swastya; Waris, Abdul

2016-08-01

Previously, an analytical calculation of 63Ni p-n junction betavoltaic battery has been published. As the basic approach, we reproduced the analytical simulation of 63Ni betavoltaic battery and then compared it to previous results using the same design of the battery. Furthermore, we calculated its maximum power output and radiation- electricity conversion efficiency using semiconductor analysis method.Then, the same method were applied to calculate and analyse the performance of 90Sr betavoltaic battery. The aim of this project is to compare the analytical perfomance results of 90Sr betavoltaic battery to 63Ni betavoltaic battery and the source activity influences to performance. Since it has a higher power density, 90Sr betavoltaic battery yields more power than 63Ni betavoltaic battery but less radiation-electricity conversion efficiency. However, beta particles emitted from 90Sr source could travel further inside the silicon corresponding to stopping range of beta particles, thus the 90Sr betavoltaic battery could be designed thicker than 63Ni betavoltaic battery to achieve higher conversion efficiency.

Wind flow characteristics in the wakes of large wind turbines. Volume 1: Analytical model development

NASA Technical Reports Server (NTRS)

Eberle, W. R.

1981-01-01

A computer program to calculate the wake downwind of a wind turbine was developed. Turbine wake characteristics are useful for determining optimum arrays for wind turbine farms. The analytical model is based on the characteristics of a turbulent coflowing jet with modification for the effects of atmospheric turbulence. The program calculates overall wake characteristics, wind profiles, and power recovery for a wind turbine directly in the wake of another turbine, as functions of distance downwind of the turbine. The calculation procedure is described in detail, and sample results are presented to illustrate the general behavior of the wake and the effects of principal input parameters.

VOFTools - A software package of calculation tools for volume of fluid methods using general convex grids

NASA Astrophysics Data System (ADS)

López, J.; Hernández, J.; Gómez, P.; Faura, F.

2018-02-01

The VOFTools library includes efficient analytical and geometrical routines for (1) area/volume computation, (2) truncation operations that typically arise in VOF (volume of fluid) methods, (3) area/volume conservation enforcement (VCE) in PLIC (piecewise linear interface calculation) reconstruction and(4) computation of the distance from a given point to the reconstructed interface. The computation of a polyhedron volume uses an efficient formula based on a quadrilateral decomposition and a 2D projection of each polyhedron face. The analytical VCE method is based on coupling an interpolation procedure to bracket the solution with an improved final calculation step based on the above volume computation formula. Although the library was originally created to help develop highly accurate advection and reconstruction schemes in the context of VOF methods, it may have more general applications. To assess the performance of the supplied routines, different tests, which are provided in FORTRAN and C, were implemented for several 2D and 3D geometries.

Spin–orbit DFT with Analytic Gradients and Applications to Heavy Element Compounds

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

Zhang, Zhiyong

We have implemented the unrestricted DFT approach with one-electron spin–orbit operators in the massively parallel NWChem program. Also implemented is the analytic gradient in the DFT approach with spin–orbit interactions. The current capabilities include single-point calculations and geometry optimization. Vibrational frequencies can be calculated numerically from the analytically calculated gradients. The implementation is based on the spin–orbit interaction operator derived from the effective core potential approach. The exchange functionals used in the implementation are functionals derived for non-spin–orbit calculations, including GGA as well as hybrid functionals. Spin–orbit Hartree–Fock calculations can also be carried out. We have applied the spin–orbit DFTmore » methods to the Uranyl aqua complexes. We have optimized the structures and calculated the vibrational frequencies of both (UO2 2+)aq and (UO2 +)aq with and without spin–orbit effects. The effects of the spin–orbit interaction on the structures and frequencies of these two complexes are discussed. We also carried out calculations for Th2, and several low-lying electronic states are calculated. Our results indicate that, for open-shell systems, there are significant effects due to the spin–orbit effects and the electronic configurations with and without spin–orbit interactions could change due to the occupation of orbitals of larger spin–orbit interactions.« less

Energy Efficiency of Induction Motors Running Off Frequency Converters with Pulse-Width Voltage Modulation{sup 1}

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

Shvetsov, N. K., E-mail: elmash@em.ispu.ru

2016-11-15

The results of calculations of the increase in losses in an induction motor with frequency control and different forms of the supply voltage are presented. The calculations were performed by an analytic method based on harmonic analysis of the supply voltage as well as numerical calculation of the electromagnetic processes by the finite-element method.

Properties of solid and gaseous hydrogen, based upon anisotropic pair interactions

NASA Technical Reports Server (NTRS)

Etters, R. D.; Danilowicz, R.; England, W.

1975-01-01

Properties of H2 are studied on the basis of an analytic anisotropic potential deduced from atomic orbital and perturbation calculations. The low-pressure solid results are based on a spherical average of the anisotropic potential. The ground state energy and the pressure-volume relation are calculated. The metal-insulator phase transition pressure is predicted. Second virial coefficients are calculated for H2 and D2, as is the difference in second virial coefficients between ortho and para H2 and D2.

Dimensional transitions in thermodynamic properties of ideal Maxwell-Boltzmann gases

NASA Astrophysics Data System (ADS)

Aydin, Alhun; Sisman, Altug

2015-04-01

An ideal Maxwell-Boltzmann gas confined in various rectangular nanodomains is considered under quantum size effects. Thermodynamic quantities are calculated from their relations with the partition function, which consists of triple infinite summations over momentum states in each direction. To obtain analytical expressions, summations are converted to integrals for macrosystems by a continuum approximation, which fails at the nanoscale. To avoid both the numerical calculation of summations and the failure of their integral approximations at the nanoscale, a method which gives an analytical expression for a single particle partition function (SPPF) is proposed. It is shown that a dimensional transition in momentum space occurs at a certain magnitude of confinement. Therefore, to represent the SPPF by lower-dimensional analytical expressions becomes possible, rather than numerical calculation of summations. Considering rectangular domains with different aspect ratios, a comparison of the results of derived expressions with those of summation forms of the SPPF is made. It is shown that analytical expressions for the SPPF give very precise results with maximum relative errors of around 1%, 2% and 3% at exactly the transition point for single, double and triple transitions, respectively. Based on dimensional transitions, expressions for free energy, entropy, internal energy, chemical potential, heat capacity and pressure are given analytically valid for any scale.

Separation of very hydrophobic analytes by micellar electrokinetic chromatography IV. Modeling of the effective electrophoretic mobility from carbon number equivalents and octanol-water partition coefficients.

PubMed

Huhn, Carolin; Pyell, Ute

2008-07-11

It is investigated whether those relationships derived within an optimization scheme developed previously to optimize separations in micellar electrokinetic chromatography can be used to model effective electrophoretic mobilities of analytes strongly differing in their properties (polarity and type of interaction with the pseudostationary phase). The modeling is based on two parameter sets: (i) carbon number equivalents or octanol-water partition coefficients as analyte descriptors and (ii) four coefficients describing properties of the separation electrolyte (based on retention data for a homologous series of alkyl phenyl ketones used as reference analytes). The applicability of the proposed model is validated comparing experimental and calculated effective electrophoretic mobilities. The results demonstrate that the model can effectively be used to predict effective electrophoretic mobilities of neutral analytes from the determined carbon number equivalents or from octanol-water partition coefficients provided that the solvation parameters of the analytes of interest are similar to those of the reference analytes.

Spiral trajectory design: a flexible numerical algorithm and base analytical equations.

PubMed

Pipe, James G; Zwart, Nicholas R

2014-01-01

Spiral-based trajectories for magnetic resonance imaging can be advantageous, but are often cumbersome to design or create. This work presents a flexible numerical algorithm for designing trajectories based on explicit definition of radial undersampling, and also gives several analytical expressions for charactering the base (critically sampled) class of these trajectories. Expressions for the gradient waveform, based on slew and amplitude limits, are developed such that a desired pitch in the spiral k-space trajectory is followed. The source code for this algorithm, written in C, is publicly available. Analytical expressions approximating the spiral trajectory (ignoring the radial component) are given to characterize measurement time, gradient heating, maximum gradient amplitude, and off-resonance phase for slew-limited and gradient amplitude-limited cases. Several numerically calculated trajectories are illustrated, and base Archimedean spirals are compared with analytically obtained results. Several different waveforms illustrate that the desired slew and amplitude limits are reached, as are the desired undersampling patterns, using the numerical method. For base Archimedean spirals, the results of the numerical and analytical approaches are in good agreement. A versatile numerical algorithm was developed, and was written in publicly available code. Approximate analytical formulas are given that help characterize spiral trajectories. Copyright © 2013 Wiley Periodicals, Inc.

Offner stretcher aberrations revisited to compensate material dispersion

NASA Astrophysics Data System (ADS)

Vyhlídka, Štěpán; Kramer, Daniel; Meadows, Alexander; Rus, Bedřich

2018-05-01

We present simple analytical formulae for the calculation of the spectral phase and residual angular dispersion of an ultrashort pulse propagating through the Offner stretcher. Based on these formulae, we show that the radii of curvature of both convex and concave mirrors in the Offner triplet can be adapted to tune the fourth order dispersion term of the spectral phase of the pulse. As an example, a single-grating Offner stretcher design suitable for the suppression of material dispersion in the Ti:Sa PALS laser system is proposed. The results obtained by numerical raytracing well match those calculated from the analytical formulae.

Safe bunker designing for the 18 MV Varian 2100 Clinac: a comparison between Monte Carlo simulation based upon data and new protocol recommendations

PubMed Central

Beigi, Manije; Afarande, Fatemeh; Ghiasi, Hosein

2016-01-01

Aim The aim of this study was to compare two bunkers designed by only protocols recommendations and Monte Carlo (MC) based upon data derived for an 18 MV Varian 2100Clinac accelerator. Background High energy radiation therapy is associated with fast and thermal photoneutrons. Adequate shielding against the contaminant neutron has been recommended by IAEA and NCRP new protocols. Materials and methods The latest protocols released by the IAEA (safety report No. 47) and NCRP report No. 151 were used for the bunker designing calculations. MC method based upon data was also derived. Two bunkers using protocols and MC upon data were designed and discussed. Results From designed door's thickness, the door designed by the MC simulation and Wu–McGinley analytical method was closer in both BPE and lead thickness. In the case of the primary and secondary barriers, MC simulation resulted in 440.11 mm for the ordinary concrete, total concrete thickness of 1709 mm was required. Calculating the same parameters value with the recommended analytical methods resulted in 1762 mm for the required thickness using 445 mm as recommended by TVL for the concrete. Additionally, for the secondary barrier the thickness of 752.05 mm was obtained. Conclusion Our results showed MC simulation and the followed protocols recommendations in dose calculation are in good agreement in the radiation contamination dose calculation. Difference between the two analytical and MC simulation methods revealed that the application of only one method for the bunker design may lead to underestimation or overestimation in dose and shielding calculations. PMID:26900357

New interactive CESAR

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

Fox, P.B.; Yatabe, M.

1987-01-01

The Nuclear Criticality Safety Analytical Methods Resource Center announces the availability of a new interactive version of CESAR, a critical experiments storage and retrieval program available on the Nuclear Criticality Information System (NCIS) data base at Lawrence Livermore National Laboratory. The original version of CESAR did not include interactive search capabilities. The CESAR data base was developed to provide a convenient, readily accessible means of storing and retrieving code input data for the SCALE criticality safety analytical sequences and the codes comprising those sequences. The data base includes data for both cross-section preparation and criticality safety calculations.

Radial secondary electron dose profiles and biological effects in light-ion beams based on analytical and Monte Carlo calculations using distorted wave cross sections.

PubMed

Wiklund, Kristin; Olivera, Gustavo H; Brahme, Anders; Lind, Bengt K

2008-07-01

To speed up dose calculation, an analytical pencil-beam method has been developed to calculate the mean radial dose distributions due to secondary electrons that are set in motion by light ions in water. For comparison, radial dose profiles calculated using a Monte Carlo technique have also been determined. An accurate comparison of the resulting radial dose profiles of the Bragg peak for (1)H(+), (4)He(2+) and (6)Li(3+) ions has been performed. The double differential cross sections for secondary electron production were calculated using the continuous distorted wave-eikonal initial state method (CDW-EIS). For the secondary electrons that are generated, the radial dose distribution for the analytical case is based on the generalized Gaussian pencil-beam method and the central axis depth-dose distributions are calculated using the Monte Carlo code PENELOPE. In the Monte Carlo case, the PENELOPE code was used to calculate the whole radial dose profile based on CDW data. The present pencil-beam and Monte Carlo calculations agree well at all radii. A radial dose profile that is shallower at small radii and steeper at large radii than the conventional 1/r(2) is clearly seen with both the Monte Carlo and pencil-beam methods. As expected, since the projectile velocities are the same, the dose profiles of Bragg-peak ions of 0.5 MeV (1)H(+), 2 MeV (4)He(2+) and 3 MeV (6)Li(3+) are almost the same, with about 30% more delta electrons in the sub keV range from (4)He(2+)and (6)Li(3+) compared to (1)H(+). A similar behavior is also seen for 1 MeV (1)H(+), 4 MeV (4)He(2+) and 6 MeV (6)Li(3+), all classically expected to have the same secondary electron cross sections. The results are promising and indicate a fast and accurate way of calculating the mean radial dose profile.

Review of Thawing Time Prediction Models Depending
on Process Conditions and Product Characteristics

PubMed Central

Kluza, Franciszek; Spiess, Walter E. L.; Kozłowicz, Katarzyna

2016-01-01

Summary Determining thawing times of frozen foods is a challenging problem as the thermophysical properties of the product change during thawing. A number of calculation models and solutions have been developed. The proposed solutions range from relatively simple analytical equations based on a number of assumptions to a group of empirical approaches that sometimes require complex calculations. In this paper analytical, empirical and graphical models are presented and critically reviewed. The conditions of solution, limitations and possible applications of the models are discussed. The graphical and semi--graphical models are derived from numerical methods. Using the numerical methods is not always possible as running calculations takes time, whereas the specialized software and equipment are not always cheap. For these reasons, the application of analytical-empirical models is more useful for engineering. It is demonstrated that there is no simple, accurate and feasible analytical method for thawing time prediction. Consequently, simplified methods are needed for thawing time estimation of agricultural and food products. The review reveals the need for further improvement of the existing solutions or development of new ones that will enable accurate determination of thawing time within a wide range of practical conditions of heat transfer during processing. PMID:27904387

Time and frequency domain characteristics of detrending-operation-based scaling analysis: Exact DFA and DMA frequency responses

NASA Astrophysics Data System (ADS)

Kiyono, Ken; Tsujimoto, Yutaka

2016-07-01

We develop a general framework to study the time and frequency domain characteristics of detrending-operation-based scaling analysis methods, such as detrended fluctuation analysis (DFA) and detrending moving average (DMA) analysis. In this framework, using either the time or frequency domain approach, the frequency responses of detrending operations are calculated analytically. Although the frequency domain approach based on conventional linear analysis techniques is only applicable to linear detrending operations, the time domain approach presented here is applicable to both linear and nonlinear detrending operations. Furthermore, using the relationship between the time and frequency domain representations of the frequency responses, the frequency domain characteristics of nonlinear detrending operations can be obtained. Based on the calculated frequency responses, it is possible to establish a direct connection between the root-mean-square deviation of the detrending-operation-based scaling analysis and the power spectrum for linear stochastic processes. Here, by applying our methods to DFA and DMA, including higher-order cases, exact frequency responses are calculated. In addition, we analytically investigate the cutoff frequencies of DFA and DMA detrending operations and show that these frequencies are not optimally adjusted to coincide with the corresponding time scale.

Time and frequency domain characteristics of detrending-operation-based scaling analysis: Exact DFA and DMA frequency responses.

PubMed

Kiyono, Ken; Tsujimoto, Yutaka

2016-07-01

We develop a general framework to study the time and frequency domain characteristics of detrending-operation-based scaling analysis methods, such as detrended fluctuation analysis (DFA) and detrending moving average (DMA) analysis. In this framework, using either the time or frequency domain approach, the frequency responses of detrending operations are calculated analytically. Although the frequency domain approach based on conventional linear analysis techniques is only applicable to linear detrending operations, the time domain approach presented here is applicable to both linear and nonlinear detrending operations. Furthermore, using the relationship between the time and frequency domain representations of the frequency responses, the frequency domain characteristics of nonlinear detrending operations can be obtained. Based on the calculated frequency responses, it is possible to establish a direct connection between the root-mean-square deviation of the detrending-operation-based scaling analysis and the power spectrum for linear stochastic processes. Here, by applying our methods to DFA and DMA, including higher-order cases, exact frequency responses are calculated. In addition, we analytically investigate the cutoff frequencies of DFA and DMA detrending operations and show that these frequencies are not optimally adjusted to coincide with the corresponding time scale.

Poster - Thur Eve - 68: Evaluation and analytical comparison of different 2D and 3D treatment planning systems using dosimetry in anthropomorphic phantom.

PubMed

Khosravi, H R; Nodehi, Mr Golrokh; Asnaashari, Kh; Mahdavi, S R; Shirazi, A R; Gholami, S

2012-07-01

The aim of this study was to evaluate and analytically compare different calculation algorithms applied in our country radiotherapy centers base on the methodology developed by IAEA for treatment planning systems (TPS) commissioning (IAEA TEC-DOC 1583). Thorax anthropomorphic phantom (002LFC CIRS inc.), was used to measure 7 tests that simulate the whole chain of external beam TPS. The dose were measured with ion chambers and the deviation between measured and TPS calculated dose was reported. This methodology, which employs the same phantom and the same setup test cases, was tested in 4 different hospitals which were using 5 different algorithms/ inhomogeneity correction methods implemented in different TPS. The algorithms in this study were divided into two groups including correction based and model based algorithms. A total of 84 clinical test case datasets for different energies and calculation algorithms were produced, which amounts of differences in inhomogeneity points with low density (lung) and high density (bone) was decreased meaningfully with advanced algorithms. The number of deviations outside agreement criteria was increased with the beam energy and decreased with advancement of the TPS calculation algorithm. Large deviations were seen in some correction based algorithms, so sophisticated algorithms, would be preferred in clinical practices, especially for calculation in inhomogeneous media. Use of model based algorithms with lateral transport calculation, is recommended. Some systematic errors which were revealed during this study, is showing necessity of performing periodic audits on TPS in radiotherapy centers. © 2012 American Association of Physicists in Medicine.

Creating analytically divergence-free velocity fields from grid-based data

NASA Astrophysics Data System (ADS)

Ravu, Bharath; Rudman, Murray; Metcalfe, Guy; Lester, Daniel R.; Khakhar, Devang V.

2016-10-01

We present a method, based on B-splines, to calculate a C2 continuous analytic vector potential from discrete 3D velocity data on a regular grid. A continuous analytically divergence-free velocity field can then be obtained from the curl of the potential. This field can be used to robustly and accurately integrate particle trajectories in incompressible flow fields. Based on the method of Finn and Chacon (2005) [10] this new method ensures that the analytic velocity field matches the grid values almost everywhere, with errors that are two to four orders of magnitude lower than those of existing methods. We demonstrate its application to three different problems (each in a different coordinate system) and provide details of the specifics required in each case. We show how the additional accuracy of the method results in qualitatively and quantitatively superior trajectories that results in more accurate identification of Lagrangian coherent structures.

Proxy-SU(3) symmetry in heavy deformed nuclei

NASA Astrophysics Data System (ADS)

Bonatsos, Dennis; Assimakis, I. E.; Minkov, N.; Martinou, Andriana; Cakirli, R. B.; Casten, R. F.; Blaum, K.

2017-06-01

Background: Microscopic calculations of heavy nuclei face considerable difficulties due to the sizes of the matrices that need to be solved. Various approximation schemes have been invoked, for example by truncating the spaces, imposing seniority limits, or appealing to various symmetry schemes such as pseudo-SU(3). This paper proposes a new symmetry scheme also based on SU(3). This proxy-SU(3) can be applied to well-deformed nuclei, is simple to use, and can yield analytic predictions. Purpose: To present the new scheme and its microscopic motivation, and to test it using a Nilsson model calculation with the original shell model orbits and with the new proxy set. Method: We invoke an approximate, analytic, treatment of the Nilsson model, that allows the above vetting and yet is also transparent in understanding the approximations involved in the new proxy-SU(3). Results: It is found that the new scheme yields a Nilsson diagram for well-deformed nuclei that is very close to the original Nilsson diagram. The specific levels of approximation in the new scheme are also shown, for each major shell. Conclusions: The new proxy-SU(3) scheme is a good approximation to the full set of orbits in a major shell. Being able to replace a complex shell model calculation with a symmetry-based description now opens up the possibility to predict many properties of nuclei analytically and often in a parameter-free way. The new scheme works best for heavier nuclei, precisely where full microscopic calculations are most challenged. Some cases in which the new scheme can be used, often analytically, to make specific predictions, are shown in a subsequent paper.

Analytical one-dimensional model for laser-induced ultrasound in planar optically absorbing layer.

PubMed

Svanström, Erika; Linder, Tomas; Löfqvist, Torbjörn

2014-03-01

Ultrasound generated by means of laser-based photoacoustic principles are in common use today and applications can be found both in biomedical diagnostics, non-destructive testing and materials characterisation. For certain measurement applications it could be beneficial to shape the generated ultrasound regarding spectral properties and temporal profile. To address this, we studied the generation and propagation of laser-induced ultrasound in a planar, layered structure. We derived an analytical expression for the induced pressure wave, including different physical and optical properties of each layer. A Laplace transform approach was employed in analytically solving the resulting set of photoacoustic wave equations. The results correspond to simulations and were compared to experimental results. To enable the comparison between recorded voltage from the experiments and the calculated pressure we employed a system identification procedure based on physical properties of the ultrasonic transducer to convert the calculated acoustic pressure to voltages. We found reasonable agreement between experimentally obtained voltages and the voltages determined from the calculated acoustic pressure, for the samples studied. The system identification procedure was found to be unstable, however, possibly from violations of material isotropy assumptions by film adhesives and coatings in the experiment. The presented analytical model can serve as a basis when addressing the inverse problem of shaping an acoustic pulse from absorption of a laser pulse in a planar layered structure of elastic materials. Copyright © 2013 Elsevier B.V. All rights reserved.

Analytical modeling of demagnetizing effect in magnetoelectric ferrite/PZT/ferrite trilayers taking into account a mechanical coupling

NASA Astrophysics Data System (ADS)

Loyau, V.; Aubert, A.; LoBue, M.; Mazaleyrat, F.

2017-03-01

In this paper, we investigate the demagnetizing effect in ferrite/PZT/ferrite magnetoelectric (ME) trilayer composites consisting of commercial PZT discs bonded by epoxy layers to Ni-Co-Zn ferrite discs made by a reactive Spark Plasma Sintering (SPS) technique. ME voltage coefficients (transversal mode) were measured on ferrite/PZT/ferrite trilayer ME samples with different thicknesses or phase volume ratio in order to highlight the influence of the magnetic field penetration governed by these geometrical parameters. Experimental ME coefficients and voltages were compared to analytical calculations using a quasi-static model. Theoretical demagnetizing factors of two magnetic discs that interact together in parallel magnetic structures were derived from an analytical calculation based on a superposition method. These factors were introduced in ME voltage calculations which take account of the demagnetizing effect. To fit the experimental results, a mechanical coupling factor was also introduced in the theoretical formula. This reflects the differential strain that exists in the ferrite and PZT layers due to shear effects near the edge of the ME samples and within the bonding epoxy layers. From this study, an optimization in magnitude of the ME voltage is obtained. Lastly, an analytical calculation of demagnetizing effect was conducted for layered ME composites containing higher numbers of alternated layers (n ≥ 5). The advantage of such a structure is then discussed.

Equivalent-circuit models for electret-based vibration energy harvesters

NASA Astrophysics Data System (ADS)

Phu Le, Cuong; Halvorsen, Einar

2017-08-01

This paper presents a complete analysis to build a tool for modelling electret-based vibration energy harvesters. The calculational approach includes all possible effects of fringing fields that may have significant impact on output power. The transducer configuration consists of two sets of metal strip electrodes on a top substrate that faces electret strips deposited on a bottom movable substrate functioning as a proof mass. Charge distribution on each metal strip is expressed by series expansion using Chebyshev polynomials multiplied by a reciprocal square-root form. The Galerkin method is then applied to extract all charge induction coefficients. The approach is validated by finite element calculations. From the analytic tool, a variety of connection schemes for power extraction in slot-effect and cross-wafer configurations can be lumped to a standard equivalent circuit with inclusion of parasitic capacitance. Fast calculation of the coefficients is also obtained by a proposed closed-form solution based on leading terms of the series expansions. The achieved analytical result is an important step for further optimisation of the transducer geometry and maximising harvester performance.

On the predictability of outliers in ensemble forecasts

NASA Astrophysics Data System (ADS)

Siegert, S.; Bröcker, J.; Kantz, H.

2012-03-01

In numerical weather prediction, ensembles are used to retrieve probabilistic forecasts of future weather conditions. We consider events where the verification is smaller than the smallest, or larger than the largest ensemble member of a scalar ensemble forecast. These events are called outliers. In a statistically consistent K-member ensemble, outliers should occur with a base rate of 2/(K+1). In operational ensembles this base rate tends to be higher. We study the predictability of outlier events in terms of the Brier Skill Score and find that forecast probabilities can be calculated which are more skillful than the unconditional base rate. This is shown analytically for statistically consistent ensembles. Using logistic regression, forecast probabilities for outlier events in an operational ensemble are calculated. These probabilities exhibit positive skill which is quantitatively similar to the analytical results. Possible causes of these results as well as their consequences for ensemble interpretation are discussed.

Analytical calculation on the determination of steep side wall angles from far field measurements

NASA Astrophysics Data System (ADS)

Cisotto, Luca; Pereira, Silvania F.; Urbach, H. Paul

2018-06-01

In the semiconductor industry, the performance and capabilities of the lithographic process are evaluated by measuring specific structures. These structures are often gratings of which the shape is described by a few parameters such as period, middle critical dimension, height, and side wall angle (SWA). Upon direct measurement or retrieval of these parameters, the determination of the SWA suffers from considerable inaccuracies. Although the scattering effects that steep SWAs have on the illumination can be obtained with rigorous numerical simulations, analytical models constitute a very useful tool to get insights into the problem we are treating. In this paper, we develop an approach based on analytical calculations to describe the scattering of a cliff and a ridge with steep SWAs. We also propose a detection system to determine the SWAs of the structures.

Distribution of shortest cycle lengths in random networks

NASA Astrophysics Data System (ADS)

Bonneau, Haggai; Hassid, Aviv; Biham, Ofer; Kühn, Reimer; Katzav, Eytan

2017-12-01

We present analytical results for the distribution of shortest cycle lengths (DSCL) in random networks. The approach is based on the relation between the DSCL and the distribution of shortest path lengths (DSPL). We apply this approach to configuration model networks, for which analytical results for the DSPL were obtained before. We first calculate the fraction of nodes in the network which reside on at least one cycle. Conditioning on being on a cycle, we provide the DSCL over ensembles of configuration model networks with degree distributions which follow a Poisson distribution (Erdős-Rényi network), degenerate distribution (random regular graph), and a power-law distribution (scale-free network). The mean and variance of the DSCL are calculated. The analytical results are found to be in very good agreement with the results of computer simulations.

Fault feature analysis of cracked gear based on LOD and analytical-FE method

NASA Astrophysics Data System (ADS)

Wu, Jiateng; Yang, Yu; Yang, Xingkai; Cheng, Junsheng

2018-01-01

At present, there are two main ideas for gear fault diagnosis. One is the model-based gear dynamic analysis; the other is signal-based gear vibration diagnosis. In this paper, a method for fault feature analysis of gear crack is presented, which combines the advantages of dynamic modeling and signal processing. Firstly, a new time-frequency analysis method called local oscillatory-characteristic decomposition (LOD) is proposed, which has the attractive feature of extracting fault characteristic efficiently and accurately. Secondly, an analytical-finite element (analytical-FE) method which is called assist-stress intensity factor (assist-SIF) gear contact model, is put forward to calculate the time-varying mesh stiffness (TVMS) under different crack states. Based on the dynamic model of the gear system with 6 degrees of freedom, the dynamic simulation response was obtained for different tooth crack depths. For the dynamic model, the corresponding relation between the characteristic parameters and the degree of the tooth crack is established under a specific condition. On the basis of the methods mentioned above, a novel gear tooth root crack diagnosis method which combines the LOD with the analytical-FE is proposed. Furthermore, empirical mode decomposition (EMD) and ensemble empirical mode decomposition (EEMD) are contrasted with the LOD by gear crack fault vibration signals. The analysis results indicate that the proposed method performs effectively and feasibility for the tooth crack stiffness calculation and the gear tooth crack fault diagnosis.

An advanced analytical solution for pressure build-up during CO2 injection into infinite saline aquifers: The role of compressibility

NASA Astrophysics Data System (ADS)

Wu, Haiqing; Bai, Bing; Li, Xiaochun

2018-02-01

Existing analytical or approximate solutions that are appropriate for describing the migration mechanics of CO2 and the evolution of fluid pressure in reservoirs do not consider the high compressibility of CO2, which reduces their calculation accuracy and application value. Therefore, this work first derives a new governing equation that represents the movement of complex fluids in reservoirs, based on the equation of continuity and the generalized Darcy's law. A more rigorous definition of the coefficient of compressibility of fluid is then presented, and a power function model (PFM) that characterizes the relationship between the physical properties of CO2 and the pressure is derived. Meanwhile, to avoid the difficulty of determining the saturation of fluids, a method that directly assumes the average relative permeability of each fluid phase in different fluid domains is proposed, based on the theory of gradual change. An advanced analytical solution is obtained that includes both the partial miscibility and the compressibility of CO2 and brine in evaluating the evolution of fluid pressure by integrating within different regions. Finally, two typical sample analyses are used to verify the reliability, improved nature and universality of this new analytical solution. Based on the physical characteristics and the results calculated for the examples, this work elaborates the concept and basis of partitioning for use in further work.

Quantum Effects at a Proton Relaxation at Low Temperatures

NASA Astrophysics Data System (ADS)

Kalytka, V. A.; Korovkin, M. V.

2016-11-01

Quantum effects during migratory polarization in multi-well crystals (including multi-well silicates and crystalline hydrates) are investigated in a variable electric field at low temperatures by direct quantum-mechanical calculations. Based on analytical solution of the quantum Liouville kinetic equation in the linear approximation for the polarizing field, the non-stationary density matrix is calculated for an ensemble of non-interacting protons moving in the field of one-dimensional multi-well crystal potential relief of rectangular shape. An expression for the complex dielectric constant convenient for a comparison with experiment and calculation of relaxer parameters is derived using the nonequilibrium polarization density matrix. The density matrix apparatus can be used for analytical investigation of the quantum mechanism of spontaneous polarization of a ferroelectric material (KDP and DKDP).

SU-F-T-142: An Analytical Model to Correct the Aperture Scattered Dose in Clinical Proton Beams

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

Sun, B; Liu, S; Zhang, T

2016-06-15

Purpose: Apertures or collimators are used to laterally shape proton beams in double scattering (DS) delivery and to sharpen the penumbra in pencil beam (PB) delivery. However, aperture-scattered dose is not included in the current dose calculations of treatment planning system (TPS). The purpose of this study is to provide a method to correct the aperture-scattered dose based on an analytical model. Methods: A DS beam with a non-divergent aperture was delivered using a single-room proton machine. Dose profiles were measured with an ion-chamber scanning in water and a 2-D ion chamber matrix with solid-water buildup at various depths. Themore » measured doses were considered as the sum of the non-contaminated dose and the aperture-scattered dose. The non-contaminated dose was calculated by TPS and subtracted from the measured dose. Aperture scattered-dose was modeled as a 1D Gaussian distribution. For 2-D fields, to calculate the scatter-dose from all the edges of aperture, a sum of weighted distance was used in the model based on the distance from calculation point to aperture edge. The gamma index was calculated between the measured and calculated dose with and without scatter correction. Results: For a beam with range of 23 cm and aperture size of 20 cm, the contribution of the scatter horn was ∼8% of the total dose at 4 cm depth and diminished to 0 at 15 cm depth. The amplitude of scatter-dose decreased linearly with the depth increase. The 1D gamma index (2%/2 mm) between the calculated and measured profiles increased from 63% to 98% for 4 cm depth and from 83% to 98% at 13 cm depth. The 2D gamma index (2%/2 mm) at 4 cm depth has improved from 78% to 94%. Conclusion: Using the simple analytical method the discrepancy between the measured and calculated dose has significantly improved.« less

Neoclassical toroidal viscosity calculations in tokamaks using a δf Monte Carlo simulation and their verifications.

PubMed

Satake, S; Park, J-K; Sugama, H; Kanno, R

2011-07-29

Neoclassical toroidal viscosities (NTVs) in tokamaks are investigated using a δf Monte Carlo simulation, and are successfully verified with a combined analytic theory over a wide range of collisionality. A Monte Carlo simulation has been required in the study of NTV since the complexities in guiding-center orbits of particles and their collisions cannot be fully investigated by any means of analytic theories alone. Results yielded the details of the complex NTV dependency on particle precessions and collisions, which were predicted roughly in a combined analytic theory. Both numerical and analytic methods can be utilized and extended based on these successful verifications.

Ontology-Based Exchange and Immediate Application of Business Calculation Definitions for Online Analytical Processing

NASA Astrophysics Data System (ADS)

Kehlenbeck, Matthias; Breitner, Michael H.

Business users define calculated facts based on the dimensions and facts contained in a data warehouse. These business calculation definitions contain necessary knowledge regarding quantitative relations for deep analyses and for the production of meaningful reports. The business calculation definitions are implementation and widely organization independent. But no automated procedures facilitating their exchange across organization and implementation boundaries exist. Separately each organization currently has to map its own business calculations to analysis and reporting tools. This paper presents an innovative approach based on standard Semantic Web technologies. This approach facilitates the exchange of business calculation definitions and allows for their automatic linking to specific data warehouses through semantic reasoning. A novel standard proxy server which enables the immediate application of exchanged definitions is introduced. Benefits of the approach are shown in a comprehensive case study.

Bessel function expansion to reduce the calculation time and memory usage for cylindrical computer-generated holograms.

PubMed

Sando, Yusuke; Barada, Daisuke; Jackin, Boaz Jessie; Yatagai, Toyohiko

2017-07-10

This study proposes a method to reduce the calculation time and memory usage required for calculating cylindrical computer-generated holograms. The wavefront on the cylindrical observation surface is represented as a convolution integral in the 3D Fourier domain. The Fourier transformation of the kernel function involving this convolution integral is analytically performed using a Bessel function expansion. The analytical solution can drastically reduce the calculation time and the memory usage without any cost, compared with the numerical method using fast Fourier transform to Fourier transform the kernel function. In this study, we present the analytical derivation, the efficient calculation of Bessel function series, and a numerical simulation. Furthermore, we demonstrate the effectiveness of the analytical solution through comparisons of calculation time and memory usage.

Structural Acoustic Physics Based Modeling of Curved Composite Shells

DTIC Science & Technology

2017-09-19

Results show that the finite element computational models accurately match analytical calculations, and that the composite material studied in this...products. 15. SUBJECT TERMS Finite Element Analysis, Structural Acoustics, Fiber-Reinforced Composites, Physics-Based Modeling 16. SECURITY...2 4 FINITE ELEMENT MODEL DESCRIPTION

Calculation of thermal expansion coefficient of glasses based on topological constraint theory

NASA Astrophysics Data System (ADS)

Zeng, Huidan; Ye, Feng; Li, Xiang; Wang, Ling; Yang, Bin; Chen, Jianding; Zhang, Xianghua; Sun, Luyi

2016-10-01

In this work, the thermal expansion behavior and the structure configuration evolution of glasses were studied. Degree of freedom based on the topological constraint theory is correlated with configuration evolution; considering the chemical composition and the configuration change, the analytical equation for calculating the thermal expansion coefficient of glasses from degree of freedom was derived. The thermal expansion of typical silicate and chalcogenide glasses was examined by calculating their thermal expansion coefficients (TEC) using the approach stated above. The results showed that this approach was energetically favorable for glass materials and revealed the corresponding underlying essence from viewpoint of configuration entropy. This work establishes a configuration-based methodology to calculate the thermal expansion coefficient of glasses that, lack periodic order.

Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: An accurate correction scheme for electrostatic finite-size effects

PubMed Central

Rocklin, Gabriel J.; Mobley, David L.; Dill, Ken A.; Hünenberger, Philippe H.

2013-01-01

The calculation of a protein-ligand binding free energy based on molecular dynamics (MD) simulations generally relies on a thermodynamic cycle in which the ligand is alchemically inserted into the system, both in the solvated protein and free in solution. The corresponding ligand-insertion free energies are typically calculated in nanoscale computational boxes simulated under periodic boundary conditions and considering electrostatic interactions defined by a periodic lattice-sum. This is distinct from the ideal bulk situation of a system of macroscopic size simulated under non-periodic boundary conditions with Coulombic electrostatic interactions. This discrepancy results in finite-size effects, which affect primarily the charging component of the insertion free energy, are dependent on the box size, and can be large when the ligand bears a net charge, especially if the protein is charged as well. This article investigates finite-size effects on calculated charging free energies using as a test case the binding of the ligand 2-amino-5-methylthiazole (net charge +1 e) to a mutant form of yeast cytochrome c peroxidase in water. Considering different charge isoforms of the protein (net charges −5, 0, +3, or +9 e), either in the absence or the presence of neutralizing counter-ions, and sizes of the cubic computational box (edges ranging from 7.42 to 11.02 nm), the potentially large magnitude of finite-size effects on the raw charging free energies (up to 17.1 kJ mol−1) is demonstrated. Two correction schemes are then proposed to eliminate these effects, a numerical and an analytical one. Both schemes are based on a continuum-electrostatics analysis and require performing Poisson-Boltzmann (PB) calculations on the protein-ligand system. While the numerical scheme requires PB calculations under both non-periodic and periodic boundary conditions, the latter at the box size considered in the MD simulations, the analytical scheme only requires three non-periodic PB calculations for a given system, its dependence on the box size being analytical. The latter scheme also provides insight into the physical origin of the finite-size effects. These two schemes also encompass a correction for discrete solvent effects that persists even in the limit of infinite box sizes. Application of either scheme essentially eliminates the size dependence of the corrected charging free energies (maximal deviation of 1.5 kJ mol−1). Because it is simple to apply, the analytical correction scheme offers a general solution to the problem of finite-size effects in free-energy calculations involving charged solutes, as encountered in calculations concerning, e.g., protein-ligand binding, biomolecular association, residue mutation, pKa and redox potential estimation, substrate transformation, solvation, and solvent-solvent partitioning. PMID:24320250

Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: an accurate correction scheme for electrostatic finite-size effects.

PubMed

Rocklin, Gabriel J; Mobley, David L; Dill, Ken A; Hünenberger, Philippe H

2013-11-14

The calculation of a protein-ligand binding free energy based on molecular dynamics (MD) simulations generally relies on a thermodynamic cycle in which the ligand is alchemically inserted into the system, both in the solvated protein and free in solution. The corresponding ligand-insertion free energies are typically calculated in nanoscale computational boxes simulated under periodic boundary conditions and considering electrostatic interactions defined by a periodic lattice-sum. This is distinct from the ideal bulk situation of a system of macroscopic size simulated under non-periodic boundary conditions with Coulombic electrostatic interactions. This discrepancy results in finite-size effects, which affect primarily the charging component of the insertion free energy, are dependent on the box size, and can be large when the ligand bears a net charge, especially if the protein is charged as well. This article investigates finite-size effects on calculated charging free energies using as a test case the binding of the ligand 2-amino-5-methylthiazole (net charge +1 e) to a mutant form of yeast cytochrome c peroxidase in water. Considering different charge isoforms of the protein (net charges -5, 0, +3, or +9 e), either in the absence or the presence of neutralizing counter-ions, and sizes of the cubic computational box (edges ranging from 7.42 to 11.02 nm), the potentially large magnitude of finite-size effects on the raw charging free energies (up to 17.1 kJ mol(-1)) is demonstrated. Two correction schemes are then proposed to eliminate these effects, a numerical and an analytical one. Both schemes are based on a continuum-electrostatics analysis and require performing Poisson-Boltzmann (PB) calculations on the protein-ligand system. While the numerical scheme requires PB calculations under both non-periodic and periodic boundary conditions, the latter at the box size considered in the MD simulations, the analytical scheme only requires three non-periodic PB calculations for a given system, its dependence on the box size being analytical. The latter scheme also provides insight into the physical origin of the finite-size effects. These two schemes also encompass a correction for discrete solvent effects that persists even in the limit of infinite box sizes. Application of either scheme essentially eliminates the size dependence of the corrected charging free energies (maximal deviation of 1.5 kJ mol(-1)). Because it is simple to apply, the analytical correction scheme offers a general solution to the problem of finite-size effects in free-energy calculations involving charged solutes, as encountered in calculations concerning, e.g., protein-ligand binding, biomolecular association, residue mutation, pKa and redox potential estimation, substrate transformation, solvation, and solvent-solvent partitioning.

Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: An accurate correction scheme for electrostatic finite-size effects

NASA Astrophysics Data System (ADS)

Rocklin, Gabriel J.; Mobley, David L.; Dill, Ken A.; Hünenberger, Philippe H.

2013-11-01

The calculation of a protein-ligand binding free energy based on molecular dynamics (MD) simulations generally relies on a thermodynamic cycle in which the ligand is alchemically inserted into the system, both in the solvated protein and free in solution. The corresponding ligand-insertion free energies are typically calculated in nanoscale computational boxes simulated under periodic boundary conditions and considering electrostatic interactions defined by a periodic lattice-sum. This is distinct from the ideal bulk situation of a system of macroscopic size simulated under non-periodic boundary conditions with Coulombic electrostatic interactions. This discrepancy results in finite-size effects, which affect primarily the charging component of the insertion free energy, are dependent on the box size, and can be large when the ligand bears a net charge, especially if the protein is charged as well. This article investigates finite-size effects on calculated charging free energies using as a test case the binding of the ligand 2-amino-5-methylthiazole (net charge +1 e) to a mutant form of yeast cytochrome c peroxidase in water. Considering different charge isoforms of the protein (net charges -5, 0, +3, or +9 e), either in the absence or the presence of neutralizing counter-ions, and sizes of the cubic computational box (edges ranging from 7.42 to 11.02 nm), the potentially large magnitude of finite-size effects on the raw charging free energies (up to 17.1 kJ mol-1) is demonstrated. Two correction schemes are then proposed to eliminate these effects, a numerical and an analytical one. Both schemes are based on a continuum-electrostatics analysis and require performing Poisson-Boltzmann (PB) calculations on the protein-ligand system. While the numerical scheme requires PB calculations under both non-periodic and periodic boundary conditions, the latter at the box size considered in the MD simulations, the analytical scheme only requires three non-periodic PB calculations for a given system, its dependence on the box size being analytical. The latter scheme also provides insight into the physical origin of the finite-size effects. These two schemes also encompass a correction for discrete solvent effects that persists even in the limit of infinite box sizes. Application of either scheme essentially eliminates the size dependence of the corrected charging free energies (maximal deviation of 1.5 kJ mol-1). Because it is simple to apply, the analytical correction scheme offers a general solution to the problem of finite-size effects in free-energy calculations involving charged solutes, as encountered in calculations concerning, e.g., protein-ligand binding, biomolecular association, residue mutation, pKa and redox potential estimation, substrate transformation, solvation, and solvent-solvent partitioning.

VHDL-AMS modelling and simulation of a planar electrostatic micromotor

NASA Astrophysics Data System (ADS)

Endemaño, A.; Fourniols, J. Y.; Camon, H.; Marchese, A.; Muratet, S.; Bony, F.; Dunnigan, M.; Desmulliez, M. P. Y.; Overton, G.

2003-09-01

System level simulation results of a planar electrostatic micromotor, based on analytical models of the static and dynamic torque behaviours, are presented. A planar variable capacitance (VC) electrostatic micromotor designed, fabricated and tested at LAAS (Toulouse) in 1995 is simulated using the high level language VHDL-AMS (VHSIC (very high speed integrated circuits) hardware description language-analog mixed signal). The analytical torque model is obtained by first calculating the overlaps and capacitances between different electrodes based on a conformal mapping transformation. Capacitance values in the order of 10-16 F and torque values in the order of 10-11 N m have been calculated in agreement with previous measurements and simulations from this type of motor. A dynamic model has been developed for the motor by calculating the inertia coefficient and estimating the friction-coefficient-based values calculated previously for other similar devices. Starting voltage results obtained from experimental measurement are in good agreement with our proposed simulation model. Simulation results of starting voltage values, step response, switching response and continuous operation of the micromotor, based on the dynamic model of the torque, are also presented. Four VHDL-AMS blocks were created, validated and simulated for power supply, excitation control, micromotor torque creation and micromotor dynamics. These blocks can be considered as the initial phase towards the creation of intellectual property (IP) blocks for microsystems in general and electrostatic micromotors in particular.

Evaluation of Copper-1,3,5-benzenetricarboxylate Metal-organic Framework (Cu-MOF) as a Selective Sorbent for Lewis-base Analytes

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

Harvey, Scott D.; Eckberg, Alison D.; Thallapally, Praveen K.

2011-09-01

The metal-organic framework Cu-BTC was evaluated for its ability to selectively interact with Lewis-base analytes, including explosives, by examining retention on GC columns packed with Chromosorb W HP that contained 3.0% SE-30 along with various loadings of Cu-BTC. SEM images of the support material showed the characteristic Cu-BTC crystals embedded in the SE-30 coating on the diatomaceous support. Results indicated that the Cu-BTC-containing stationary phase had limited thermal stability (220°C) and strong general retention for analytes. Kováts index calculations showed selective retention (amounting to about 300 Kováts units) relative to n-alkanes for many small Lewis-base analytes on a column thatmore » contained 0.75% Cu-BTC compared to an SE-30 control. Short columns that contained lower loadings of Cu-BTC (0.10%) were necessary to elute explosives and related analytes; however, selectivity was not observed for aromatic compounds (including nitroaromatics) or nitroalkanes. Observed retention characteristics are discussed.« less

Molecular motion in cell membranes: Analytic study of fence-hindered random walks

NASA Astrophysics Data System (ADS)

Kenkre, V. M.; Giuggioli, L.; Kalay, Z.

2008-05-01

A theoretical calculation is presented to describe the confined motion of transmembrane molecules in cell membranes. The study is analytic, based on Master equations for the probability of the molecules moving as random walkers, and leads to explicit usable solutions including expressions for the molecular mean square displacement and effective diffusion constants. One outcome is a detailed understanding of the dependence of the time variation of the mean square displacement on the initial placement of the molecule within the confined region. How to use the calculations is illustrated by extracting (confinement) compartment sizes from experimentally reported published observations from single particle tracking experiments on the diffusion of gold-tagged G -protein coupled μ -opioid receptors in the normal rat kidney cell membrane, and by further comparing the analytical results to observations on the diffusion of phospholipids, also in normal rat kidney cells.

Limited Range Sesame EOS for Ta

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

Greeff, Carl William; Crockett, Scott; Rudin, Sven Peter

2017-03-30

A new Sesame EOS table for Ta has been released for testing. It is a limited range table covering T ≤ 26, 000 K and ρ ≤ 37.53 g/cc. The EOS is based on earlier analysis using DFT phonon calculations to infer the cold pressure from the Hugoniot. The cold curve has been extended into compression using new DFT calculations. The present EOS covers expansion into the gas phase. It is a multi-phase EOS with distinct liquid and solid phases. A cold shear modulus table (431) is included. This is based on an analytic interpolation of DFT calculations.

Calculation of Hugoniot properties for shocked nitromethane based on the improved Tsien's EOS

NASA Astrophysics Data System (ADS)

Zhao, Bo; Cui, Ji-Ping; Fan, Jing

2010-06-01

We have calculated the Hugoniot properties of shocked nitromethane based on the improved Tsien’s equation of state (EOS) that optimized by “exact” numerical molecular dynamic data at high temperatures and pressures. Comparison of the calculated results of the improved Tsien’s EOS with the existed experimental data and the direct simulations show that the behavior of the improved Tsien’s EOS is very good in many aspects. Because of its simple analytical form, the improved Tsien’s EOS can be prospectively used to study the condensed explosive detonation coupling with chemical reaction.

A GPU-accelerated and Monte Carlo-based intensity modulated proton therapy optimization system.

PubMed

Ma, Jiasen; Beltran, Chris; Seum Wan Chan Tseung, Hok; Herman, Michael G

2014-12-01

Conventional spot scanning intensity modulated proton therapy (IMPT) treatment planning systems (TPSs) optimize proton spot weights based on analytical dose calculations. These analytical dose calculations have been shown to have severe limitations in heterogeneous materials. Monte Carlo (MC) methods do not have these limitations; however, MC-based systems have been of limited clinical use due to the large number of beam spots in IMPT and the extremely long calculation time of traditional MC techniques. In this work, the authors present a clinically applicable IMPT TPS that utilizes a very fast MC calculation. An in-house graphics processing unit (GPU)-based MC dose calculation engine was employed to generate the dose influence map for each proton spot. With the MC generated influence map, a modified least-squares optimization method was used to achieve the desired dose volume histograms (DVHs). The intrinsic CT image resolution was adopted for voxelization in simulation and optimization to preserve spatial resolution. The optimizations were computed on a multi-GPU framework to mitigate the memory limitation issues for the large dose influence maps that resulted from maintaining the intrinsic CT resolution. The effects of tail cutoff and starting condition were studied and minimized in this work. For relatively large and complex three-field head and neck cases, i.e., >100,000 spots with a target volume of ∼ 1000 cm(3) and multiple surrounding critical structures, the optimization together with the initial MC dose influence map calculation was done in a clinically viable time frame (less than 30 min) on a GPU cluster consisting of 24 Nvidia GeForce GTX Titan cards. The in-house MC TPS plans were comparable to a commercial TPS plans based on DVH comparisons. A MC-based treatment planning system was developed. The treatment planning can be performed in a clinically viable time frame on a hardware system costing around 45,000 dollars. The fast calculation and optimization make the system easily expandable to robust and multicriteria optimization.

An analytic linear accelerator source model for GPU-based Monte Carlo dose calculations.

PubMed

Tian, Zhen; Li, Yongbao; Folkerts, Michael; Shi, Feng; Jiang, Steve B; Jia, Xun

2015-10-21

Recently, there has been a lot of research interest in developing fast Monte Carlo (MC) dose calculation methods on graphics processing unit (GPU) platforms. A good linear accelerator (linac) source model is critical for both accuracy and efficiency considerations. In principle, an analytical source model should be more preferred for GPU-based MC dose engines than a phase-space file-based model, in that data loading and CPU-GPU data transfer can be avoided. In this paper, we presented an analytical field-independent source model specifically developed for GPU-based MC dose calculations, associated with a GPU-friendly sampling scheme. A key concept called phase-space-ring (PSR) was proposed. Each PSR contained a group of particles that were of the same type, close in energy and reside in a narrow ring on the phase-space plane located just above the upper jaws. The model parameterized the probability densities of particle location, direction and energy for each primary photon PSR, scattered photon PSR and electron PSR. Models of one 2D Gaussian distribution or multiple Gaussian components were employed to represent the particle direction distributions of these PSRs. A method was developed to analyze a reference phase-space file and derive corresponding model parameters. To efficiently use our model in MC dose calculations on GPU, we proposed a GPU-friendly sampling strategy, which ensured that the particles sampled and transported simultaneously are of the same type and close in energy to alleviate GPU thread divergences. To test the accuracy of our model, dose distributions of a set of open fields in a water phantom were calculated using our source model and compared to those calculated using the reference phase-space files. For the high dose gradient regions, the average distance-to-agreement (DTA) was within 1 mm and the maximum DTA within 2 mm. For relatively low dose gradient regions, the root-mean-square (RMS) dose difference was within 1.1% and the maximum dose difference within 1.7%. The maximum relative difference of output factors was within 0.5%. Over 98.5% passing rate was achieved in 3D gamma-index tests with 2%/2 mm criteria in both an IMRT prostate patient case and a head-and-neck case. These results demonstrated the efficacy of our model in terms of accurately representing a reference phase-space file. We have also tested the efficiency gain of our source model over our previously developed phase-space-let file source model. The overall efficiency of dose calculation was found to be improved by ~1.3-2.2 times in water and patient cases using our analytical model.

A new analytical potential energy surface for the singlet state of He{sub 2}H{sup +}

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

Liang Jingjuan; Zhang Qinggang; Yang Chuanlu

2012-03-07

The analytic potential energy surface (APES) for the exchange reaction of HeH{sup +} (X{sup 1}{Sigma}{sup +}) + He at the lowest singlet state 1{sup 1}A{sup /} has been built. The APES is expressed as Aguado-Paniagua function based on the many-body expansion. Using the adaptive non-linear least-squares algorithm, the APES is fitted from 15 682 ab initio energy points calculated with the multireference configuration interaction calculation with a large d-aug-cc-pV5Z basis set. To testify the new APES, we calculate the integral cross sections for He + H{sup +}He (v= 0, 1, 2, j= 0) {yields} HeH{sup +}+ He by means ofmore » quasi-classical trajectory and compare them with the previous result in literature.« less

Discontinuous model with semi analytical sheath interface for radio frequency plasma

NASA Astrophysics Data System (ADS)

Miyashita, Masaru

2016-09-01

Sumitomo Heavy Industries, Ltd. provide many products utilizing plasma. In this study, we focus on the Radio Frequency (RF) plasma source by interior antenna. The plasma source is expected to be high density and low metal contamination. However, the sputtering the antenna cover by high energy ion from sheath voltage still have been problematic. We have developed the new model which can calculate sheath voltage wave form in the RF plasma source for realistic calculation time. This model is discontinuous that electronic fluid equation in plasma connect to usual passion equation in antenna cover and chamber with semi analytical sheath interface. We estimate the sputtering distribution based on calculated sheath voltage waveform by this model, sputtering yield and ion energy distribution function (IEDF) model. The estimated sputtering distribution reproduce the tendency of experimental results.

Validation of a GPU-based Monte Carlo code (gPMC) for proton radiation therapy: clinical cases study.

PubMed

Giantsoudi, Drosoula; Schuemann, Jan; Jia, Xun; Dowdell, Stephen; Jiang, Steve; Paganetti, Harald

2015-03-21

Monte Carlo (MC) methods are recognized as the gold-standard for dose calculation, however they have not replaced analytical methods up to now due to their lengthy calculation times. GPU-based applications allow MC dose calculations to be performed on time scales comparable to conventional analytical algorithms. This study focuses on validating our GPU-based MC code for proton dose calculation (gPMC) using an experimentally validated multi-purpose MC code (TOPAS) and compare their performance for clinical patient cases. Clinical cases from five treatment sites were selected covering the full range from very homogeneous patient geometries (liver) to patients with high geometrical complexity (air cavities and density heterogeneities in head-and-neck and lung patients) and from short beam range (breast) to large beam range (prostate). Both gPMC and TOPAS were used to calculate 3D dose distributions for all patients. Comparisons were performed based on target coverage indices (mean dose, V95, D98, D50, D02) and gamma index distributions. Dosimetric indices differed less than 2% between TOPAS and gPMC dose distributions for most cases. Gamma index analysis with 1%/1 mm criterion resulted in a passing rate of more than 94% of all patient voxels receiving more than 10% of the mean target dose, for all patients except for prostate cases. Although clinically insignificant, gPMC resulted in systematic underestimation of target dose for prostate cases by 1-2% compared to TOPAS. Correspondingly the gamma index analysis with 1%/1 mm criterion failed for most beams for this site, while for 2%/1 mm criterion passing rates of more than 94.6% of all patient voxels were observed. For the same initial number of simulated particles, calculation time for a single beam for a typical head and neck patient plan decreased from 4 CPU hours per million particles (2.8-2.9 GHz Intel X5600) for TOPAS to 2.4 s per million particles (NVIDIA TESLA C2075) for gPMC. Excellent agreement was demonstrated between our fast GPU-based MC code (gPMC) and a previously extensively validated multi-purpose MC code (TOPAS) for a comprehensive set of clinical patient cases. This shows that MC dose calculations in proton therapy can be performed on time scales comparable to analytical algorithms with accuracy comparable to state-of-the-art CPU-based MC codes.

Comparison of analytical and numerical approaches for CT-based aberration correction in transcranial passive acoustic imaging

NASA Astrophysics Data System (ADS)

Jones, Ryan M.; Hynynen, Kullervo

2016-01-01

Computed tomography (CT)-based aberration corrections are employed in transcranial ultrasound both for therapy and imaging. In this study, analytical and numerical approaches for calculating aberration corrections based on CT data were compared, with a particular focus on their application to transcranial passive imaging. Two models were investigated: a three-dimensional full-wave numerical model (Connor and Hynynen 2004 IEEE Trans. Biomed. Eng. 51 1693-706) based on the Westervelt equation, and an analytical method (Clement and Hynynen 2002 Ultrasound Med. Biol. 28 617-24) similar to that currently employed by commercial brain therapy systems. Trans-skull time delay corrections calculated from each model were applied to data acquired by a sparse hemispherical (30 cm diameter) receiver array (128 piezoceramic discs: 2.5 mm diameter, 612 kHz center frequency) passively listening through ex vivo human skullcaps (n  =  4) to emissions from a narrow-band, fixed source emitter (1 mm diameter, 516 kHz center frequency). Measurements were taken at various locations within the cranial cavity by moving the source around the field using a three-axis positioning system. Images generated through passive beamforming using CT-based skull corrections were compared with those obtained through an invasive source-based approach, as well as images formed without skull corrections, using the main lobe volume, positional shift, peak sidelobe ratio, and image signal-to-noise ratio as metrics for image quality. For each CT-based model, corrections achieved by allowing for heterogeneous skull acoustical parameters in simulation outperformed the corresponding case where homogeneous parameters were assumed. Of the CT-based methods investigated, the full-wave model provided the best imaging results at the cost of computational complexity. These results highlight the importance of accurately modeling trans-skull propagation when calculating CT-based aberration corrections. Although presented in an imaging context, our results may also be applicable to the problem of transmit focusing through the skull.

Experimental Validation of the Transverse Shear Behavior of a Nomex Core for Sandwich Panels

NASA Astrophysics Data System (ADS)

Farooqi, M. I.; Nasir, M. A.; Ali, H. M.; Ali, Y.

2017-05-01

This work deals with determination of the transverse shear moduli of a Nomex® honeycomb core of sandwich panels. Their out-of-plane shear characteristics depend on the transverse shear moduli of the honeycomb core. These moduli were determined experimentally, numerically, and analytically. Numerical simulations were performed by using a unit cell model and three analytical approaches. Analytical calculations showed that two of the approaches provided reasonable predictions for the transverse shear modulus as compared with experimental results. However, the approach based upon the classical lamination theory showed large deviations from experimental data. Numerical simulations also showed a trend similar to that resulting from the analytical models.

Electromagnetic Radiation in the Atmosphere Generated by Excess Negative Charge in a Nuclear-Electromagnetic Cascade

NASA Astrophysics Data System (ADS)

Malyshevsky, V. S.; Fomin, G. V.

2017-01-01

On the basis of the analytical model "PARMA" (PHITS-based Analytical Radiation Model in the Atmosphere), developed to model particle fluxes of secondary cosmic radiation in the Earth's atmosphere, we have calculated the characteristics of radio waves emitted by excess negative charge in an electromagnetic cascade. The results may be of use in an analysis of experimental data on radio emission of electron-photon showers in the atmosphere.

An analytical study of thermal barrier coated first stage blades in a JT9D engine

NASA Technical Reports Server (NTRS)

Sevcik, W. R.; Stoner, B. L.

1978-01-01

Steady state and transient heat transfer and structural calculations were completed to determine the coating and base alloy temperatures and strains. Results indicate potential for increased turbine life using thin durable thermal barrier coatings on turbine airfoils due to a significant reduction in blade average and maximum temperatures, and alloy strain range. An intepretation of the analytical results is compared to the experimental engine test data.

Analytical approach for collective diffusion: One-dimensional lattice with the nearest neighbor and the next nearest neighbor lateral interactions

NASA Astrophysics Data System (ADS)

Tarasenko, Alexander

2018-01-01

Diffusion of particles adsorbed on a homogeneous one-dimensional lattice is investigated using a theoretical approach and MC simulations. The analytical dependencies calculated in the framework of approach are tested using the numerical data. The perfect coincidence of the data obtained by these different methods demonstrates that the correctness of the approach based on the theory of the non-equilibrium statistical operator.

Nonlinear modelling of high-speed catenary based on analytical expressions of cable and truss elements

NASA Astrophysics Data System (ADS)

Song, Yang; Liu, Zhigang; Wang, Hongrui; Lu, Xiaobing; Zhang, Jing

2015-10-01

Due to the intrinsic nonlinear characteristics and complex structure of the high-speed catenary system, a modelling method is proposed based on the analytical expressions of nonlinear cable and truss elements. The calculation procedure for solving the initial equilibrium state is proposed based on the Newton-Raphson iteration method. The deformed configuration of the catenary system as well as the initial length of each wire can be calculated. Its accuracy and validity of computing the initial equilibrium state are verified by comparison with the separate model method, absolute nodal coordinate formulation and other methods in the previous literatures. Then, the proposed model is combined with a lumped pantograph model and a dynamic simulation procedure is proposed. The accuracy is guaranteed by the multiple iterative calculations in each time step. The dynamic performance of the proposed model is validated by comparison with EN 50318, the results of the finite element method software and SIEMENS simulation report, respectively. At last, the influence of the catenary design parameters (such as the reserved sag and pre-tension) on the dynamic performance is preliminarily analysed by using the proposed model.

Directivity pattern of the sound radiated from axisymmetric stepped plates.

PubMed

He, Xiping; Yan, Xiuli; Li, Na

2016-08-01

For the purpose of optimal design and efficient utilization of the kind of stepped plate radiator in air, in this contribution, an approach for calculation of the directivity pattern of the sound radiated from a stepped plate in flexural vibration with a free edge is developed based on Kirchhoff-Love hypothesis and Rayleigh integral principle. Experimental tests of directivity pattern for a fabricated flat plate and two fabricated plates with one and two step radiators were carried out. It shows that the configuration of the measured directivity patterns by the proposed analytic approach is similar to those of the calculated approach. Comparison of the agreement between the calculated directivity pattern of a stepped plate and its corresponding theoretical piston show that the former radiator is equivalent to the latter, and the diffraction field generated by the unbaffled upper surface may be small. It also shows that the directivity pattern of a stepped radiator is independent of the metallic material but dependent on the thickness of base plate and resonant frequency. The thicker the thickness of base plate, the more directive the radiation is. The proposed analytic approach in this work may be adopted for any other plates with multi-steps.

Comparison of three methods for wind turbine capacity factor estimation.

PubMed

Ditkovich, Y; Kuperman, A

2014-01-01

Three approaches to calculating capacity factor of fixed speed wind turbines are reviewed and compared using a case study. The first "quasiexact" approach utilizes discrete wind raw data (in the histogram form) and manufacturer-provided turbine power curve (also in discrete form) to numerically calculate the capacity factor. On the other hand, the second "analytic" approach employs a continuous probability distribution function, fitted to the wind data as well as continuous turbine power curve, resulting from double polynomial fitting of manufacturer-provided power curve data. The latter approach, while being an approximation, can be solved analytically thus providing a valuable insight into aspects, affecting the capacity factor. Moreover, several other merits of wind turbine performance may be derived based on the analytical approach. The third "approximate" approach, valid in case of Rayleigh winds only, employs a nonlinear approximation of the capacity factor versus average wind speed curve, only requiring rated power and rotor diameter of the turbine. It is shown that the results obtained by employing the three approaches are very close, enforcing the validity of the analytically derived approximations, which may be used for wind turbine performance evaluation.

An analytical model for calculating microdosimetric distributions from heavy ions in nanometer site targets.

PubMed

Czopyk, L; Olko, P

2006-01-01

The analytical model of Xapsos used for calculating microdosimetric spectra is based on the observation that straggling of energy loss can be approximated by a log-normal distribution of energy deposition. The model was applied to calculate microdosimetric spectra in spherical targets of nanometer dimensions from heavy ions at energies between 0.3 and 500 MeV amu(-1). We recalculated the originally assumed 1/E(2) initial delta electrons spectrum by applying the Continuous Slowing Down Approximation for secondary electrons. We also modified the energy deposition from electrons of energy below 100 keV, taking into account the effective path length of the scattered electrons. Results of our model calculations agree favourably with results of Monte Carlo track structure simulations using MOCA-14 for light ions (Z = 1-8) of energy ranging from E = 0.3 to 10.0 MeV amu(-1) as well as with results of Nikjoo for a wall-less proportional counter (Z = 18).

Firing-rate response of linear and nonlinear integrate-and-fire neurons to modulated current-based and conductance-based synaptic drive.

PubMed

Richardson, Magnus J E

2007-08-01

Integrate-and-fire models are mainstays of the study of single-neuron response properties and emergent states of recurrent networks of spiking neurons. They also provide an analytical base for perturbative approaches that treat important biological details, such as synaptic filtering, synaptic conductance increase, and voltage-activated currents. Steady-state firing rates of both linear and nonlinear integrate-and-fire models, receiving fluctuating synaptic drive, can be calculated from the time-independent Fokker-Planck equation. The dynamic firing-rate response is less easy to extract, even at the first-order level of a weak modulation of the model parameters, but is an important determinant of neuronal response and network stability. For the linear integrate-and-fire model the response to modulations of current-based synaptic drive can be written in terms of hypergeometric functions. For the nonlinear exponential and quadratic models no such analytical forms for the response are available. Here it is demonstrated that a rather simple numerical method can be used to obtain the steady-state and dynamic response for both linear and nonlinear models to parameter modulation in the presence of current-based or conductance-based synaptic fluctuations. To complement the full numerical solution, generalized analytical forms for the high-frequency response are provided. A special case is also identified--time-constant modulation--for which the response to an arbitrarily strong modulation can be calculated exactly.

Full Flight Envelope Direct Thrust Measurement on a Supersonic Aircraft

NASA Technical Reports Server (NTRS)

Conners, Timothy R.; Sims, Robert L.

1998-01-01

Direct thrust measurement using strain gages offers advantages over analytically-based thrust calculation methods. For flight test applications, the direct measurement method typically uses a simpler sensor arrangement and minimal data processing compared to analytical techniques, which normally require costly engine modeling and multisensor arrangements throughout the engine. Conversely, direct thrust measurement has historically produced less than desirable accuracy because of difficulty in mounting and calibrating the strain gages and the inability to account for secondary forces that influence the thrust reading at the engine mounts. Consequently, the strain-gage technique has normally been used for simple engine arrangements and primarily in the subsonic speed range. This paper presents the results of a strain gage-based direct thrust-measurement technique developed by the NASA Dryden Flight Research Center and successfully applied to the full flight envelope of an F-15 aircraft powered by two F100-PW-229 turbofan engines. Measurements have been obtained at quasi-steady-state operating conditions at maximum non-augmented and maximum augmented power throughout the altitude range of the vehicle and to a maximum speed of Mach 2.0 and are compared against results from two analytically-based thrust calculation methods. The strain-gage installation and calibration processes are also described.

Thermal Cyclotron Absorption Coefficients. II. Opacities in the Stokes Formalism

NASA Astrophysics Data System (ADS)

Vaeth, H. M.; Chanmugam, G.

1995-05-01

We extend the discussion of the calculation of the cyclotron opacities α± of the ordinary and extraordinary mode (Chanmugam et al.) to the opacities κ, q, υ in the Stokes formalism. We derive formulae with which a can be calculated from κ, q, υ. We are hence able to compare our calculations of the opacities, which are based on the single-particle method, with results obtained with the dielectric tensor method of Tam or. Excellent agreement is achieved. We present extensive tables of the opacities in the Stokes formalism for frequencies up to 25ωc, where ωc is the cyclotron frequency, and temperatures kT = 5, 10,20, 30,40, and 50 keV. Furthermore, we derive approximate formulae with which κ, q, υ can be calculated from α± and hence use the Robinson & Melrose analytic formulae for α± in order to calculate the opacities in the Stokes formalism. We compare these opacities to accurate numerical opacities and find that the analytic formulae can reproduce the qualitative behavior of the opacities in the regions where the harmonic structure is unimportant.

A simple analytical aerodynamic model of Langley Winged-Cone Aerospace Plane concept

NASA Technical Reports Server (NTRS)

Pamadi, Bandu N.

1994-01-01

A simple three DOF analytical aerodynamic model of the Langley Winged-Coned Aerospace Plane concept is presented in a form suitable for simulation, trajectory optimization, and guidance and control studies. The analytical model is especially suitable for methods based on variational calculus. Analytical expressions are presented for lift, drag, and pitching moment coefficients from subsonic to hypersonic Mach numbers and angles of attack up to +/- 20 deg. This analytical model has break points at Mach numbers of 1.0, 1.4, 4.0, and 6.0. Across these Mach number break points, the lift, drag, and pitching moment coefficients are made continuous but their derivatives are not. There are no break points in angle of attack. The effect of control surface deflection is not considered. The present analytical model compares well with the APAS calculations and wind tunnel test data for most angles of attack and Mach numbers.

Analysis and Experimental Investigation of Optimum Design of Thermoelectric Cooling/Heating System for Car Seat Climate Control (CSCC)

NASA Astrophysics Data System (ADS)

Elarusi, Abdulmunaem; Attar, Alaa; Lee, HoSung

2018-02-01

The optimum design of a thermoelectric system for application in car seat climate control has been modeled and its performance evaluated experimentally. The optimum design of the thermoelectric device combining two heat exchangers was obtained by using a newly developed optimization method based on the dimensional technique. Based on the analytical optimum design results, commercial thermoelectric cooler and heat sinks were selected to design and construct the climate control heat pump. This work focuses on testing the system performance in both cooling and heating modes to ensure accurate analytical modeling. Although the analytical performance was calculated using the simple ideal thermoelectric equations with effective thermoelectric material properties, it showed very good agreement with experiment for most operating conditions.

LARC-1: a Los Alamos release calculation program for fission product transport in HTGRs during the LOFC accident

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

Carruthers, L.M.; Lee, C.E.

1976-10-01

The theoretical and numerical data base development of the LARC-1 code is described. Four analytical models of fission product release from an HTGR core during the loss of forced circulation accident are developed. Effects of diffusion, adsorption and evaporation of the metallics and precursors are neglected in this first LARC model. Comparison of the analytic models indicates that the constant release-renormalized model is adequate to describe the processes involved. The numerical data base for release constants, temperature modeling, fission product release rates, coated fuel particle failure fraction and aged coated fuel particle failure fractions is discussed. Analytic fits and graphicmore » displays for these data are given for the Ft. St. Vrain and GASSAR models.« less

Analytic theory of photoacoustic wave generation from a spheroidal droplet.

PubMed

Li, Yong; Fang, Hui; Min, Changjun; Yuan, Xiaocong

2014-08-25

In this paper, we develop an analytic theory for describing the photoacoustic wave generation from a spheroidal droplet and derive the first complete analytic solution. Our derivation is based on solving the photoacoustic Helmholtz equation in spheroidal coordinates with the separation-of-variables method. As the verification, besides carrying out the asymptotic analyses which recover the standard solutions for a sphere, an infinite cylinder and an infinite layer, we also confirm that the partial transmission and reflection model previously demonstrated for these three geometries still stands. We expect that this analytic solution will find broad practical uses in interpreting experiment results, considering that its building blocks, the spheroidal wave functions (SWFs), can be numerically calculated by the existing computer programs.

Analytical study of sandwich structures using Euler-Bernoulli beam equation

NASA Astrophysics Data System (ADS)

Xue, Hui; Khawaja, H.

2017-01-01

This paper presents an analytical study of sandwich structures. In this study, the Euler-Bernoulli beam equation is solved analytically for a four-point bending problem. Appropriate initial and boundary conditions are specified to enclose the problem. In addition, the balance coefficient is calculated and the Rule of Mixtures is applied. The focus of this study is to determine the effective material properties and geometric features such as the moment of inertia of a sandwich beam. The effective parameters help in the development of a generic analytical correlation for complex sandwich structures from the perspective of four-point bending calculations. The main outcomes of these analytical calculations are the lateral displacements and longitudinal stresses for each particular material in the sandwich structure.

Analytical performance specifications for changes in assay bias (Δbias) for data with logarithmic distributions as assessed by effects on reference change values.

PubMed

Petersen, Per H; Lund, Flemming; Fraser, Callum G; Sölétormos, György

2016-11-01

Background The distributions of within-subject biological variation are usually described as coefficients of variation, as are analytical performance specifications for bias, imprecision and other characteristics. Estimation of specifications required for reference change values is traditionally done using relationship between the batch-related changes during routine performance, described as Δbias, and the coefficients of variation for analytical imprecision (CV A ): the original theory is based on standard deviations or coefficients of variation calculated as if distributions were Gaussian. Methods The distribution of between-subject biological variation can generally be described as log-Gaussian. Moreover, recent analyses of within-subject biological variation suggest that many measurands have log-Gaussian distributions. In consequence, we generated a model for the estimation of analytical performance specifications for reference change value, with combination of Δbias and CV A based on log-Gaussian distributions of CV I as natural logarithms. The model was tested using plasma prolactin and glucose as examples. Results Analytical performance specifications for reference change value generated using the new model based on log-Gaussian distributions were practically identical with the traditional model based on Gaussian distributions. Conclusion The traditional and simple to apply model used to generate analytical performance specifications for reference change value, based on the use of coefficients of variation and assuming Gaussian distributions for both CV I and CV A , is generally useful.

Sigma metrics used to assess analytical quality of clinical chemistry assays: importance of the allowable total error (TEa) target.

PubMed

Hens, Koen; Berth, Mario; Armbruster, Dave; Westgard, Sten

2014-07-01

Six Sigma metrics were used to assess the analytical quality of automated clinical chemistry and immunoassay tests in a large Belgian clinical laboratory and to explore the importance of the source used for estimation of the allowable total error. Clinical laboratories are continually challenged to maintain analytical quality. However, it is difficult to measure assay quality objectively and quantitatively. The Sigma metric is a single number that estimates quality based on the traditional parameters used in the clinical laboratory: allowable total error (TEa), precision and bias. In this study, Sigma metrics were calculated for 41 clinical chemistry assays for serum and urine on five ARCHITECT c16000 chemistry analyzers. Controls at two analyte concentrations were tested and Sigma metrics were calculated using three different TEa targets (Ricos biological variability, CLIA, and RiliBÄK). Sigma metrics varied with analyte concentration, the TEa target, and between/among analyzers. Sigma values identified those assays that are analytically robust and require minimal quality control rules and those that exhibit more variability and require more complex rules. The analyzer to analyzer variability was assessed on the basis of Sigma metrics. Six Sigma is a more efficient way to control quality, but the lack of TEa targets for many analytes and the sometimes inconsistent TEa targets from different sources are important variables for the interpretation and the application of Sigma metrics in a routine clinical laboratory. Sigma metrics are a valuable means of comparing the analytical quality of two or more analyzers to ensure the comparability of patient test results.

Critical evaluation of connectivity-based point of care testing systems of glucose in a hospital environment.

PubMed

Floré, Katelijne M J; Fiers, Tom; Delanghe, Joris R

2008-01-01

In recent years a number of point of care testing (POCT) glucometers were introduced on the market. We investigated the analytical variability (lot-to-lot variation, calibration error, inter-instrument and inter-operator variability) of glucose POCT systems in a university hospital environment and compared these results with the analytical needs required for tight glucose monitoring. The reference hexokinase method was compared to different POCT systems based on glucose oxidase (blood gas instruments) or glucose dehydrogenase (handheld glucometers). Based upon daily internal quality control data, total errors were calculated for the various glucose methods and the analytical variability of the glucometers was estimated. The total error of the glucometers exceeded by far the desirable analytical specifications (based on a biological variability model). Lot-to-lot variation, inter-instrument variation and inter-operator variability contributed approximately equally to total variance. As in a hospital environment, distribution of hematocrit values is broad, converting blood glucose into plasma values using a fixed factor further increases variance. The percentage of outliers exceeded the ISO 15197 criteria in a broad glucose concentration range. Total analytical variation of handheld glucometers is larger than expected. Clinicians should be aware that the variability of glucose measurements obtained by blood gas instruments is lower than results obtained with handheld glucometers on capillary blood.

The docking of chiral analytes on proline-based chiral stationary phases: A molecular dynamics study of selectivity.

PubMed

Ashtari, M; Cann, N M

2015-08-28

Molecular dynamics simulations are employed to examine the selectivity of four proline-based chiral stationary phases in two solvent environments, a relatively apolar n-hexane/2-propanol solvent and a polar water/methanol solvent. The four chiral surfaces are based on a BOC-terminated diproline, a TMA-terminated diproline, a TMA-terminated triproline and a TMA-terminated hexaproline. This range of chiral selectors allows an analysis of the impact of oligomer length and terminal group on selectivity while the two solvent environments indicate the impact of solvent hydrogen bonding and polarity. The selector-analyte interactions are examined for six closely related analytes that each have an aromatic moiety, a hydrogen, and an alcohol group directly bonded to the stereocenter. The analytes differ in the nature of the aromatic group (phenyl or anthracyl), in the attachment point (to the central ring or a side ring in the anthracyl), and in the fourth group bonded to the carbon (CH3, CF3, or C2H5). For each of the 48 solvent+selector+analyte systems, selectivity factors are calculated and, when possible, compared to experiment. The docking mode for these proline-based selectors is analyzed. Copyright © 2015 Elsevier B.V. All rights reserved.

Predictive Analytical Model for Isolator Shock-Train Location in a Mach 2.2 Direct-Connect Supersonic Combustion Tunnel

NASA Astrophysics Data System (ADS)

Lingren, Joe; Vanstone, Leon; Hashemi, Kelley; Gogineni, Sivaram; Donbar, Jeffrey; Akella, Maruthi; Clemens, Noel

2016-11-01

This study develops an analytical model for predicting the leading shock of a shock-train in the constant area isolator section in a Mach 2.2 direct-connect scramjet simulation tunnel. The effective geometry of the isolator is assumed to be a weakly converging duct owing to boundary-layer growth. For some given pressure rise across the isolator, quasi-1D equations relating to isentropic or normal shock flows can be used to predict the normal shock location in the isolator. The surface pressure distribution through the isolator was measured during experiments and both the actual and predicted locations can be calculated. Three methods of finding the shock-train location are examined, one based on the measured pressure rise, one using a non-physics-based control model, and one using the physics-based analytical model. It is shown that the analytical model performs better than the non-physics-based model in all cases. The analytic model is less accurate than the pressure threshold method but requires significantly less information to compute. In contrast to other methods for predicting shock-train location, this method is relatively accurate and requires as little as a single pressure measurement. This makes this method potentially useful for unstart control applications.

Spectral radiation analyses of the GOES solar illuminated hexagonal cell scan mirror back

NASA Technical Reports Server (NTRS)

Fantano, Louis G.

1993-01-01

A ray tracing analytical tool has been developed for the simulation of spectral radiation exchange in complex systems. Algorithms are used to account for heat source spectral energy, surface directional radiation properties, and surface spectral absorptivity properties. This tool has been used to calculate the effective solar absorptivity of the geostationary operational environmental satellites (GOES) scan mirror in the calibration position. The development and design of Sounder and Imager instruments on board GOES is reviewed and the problem of calculating the effective solar absorptivity associated with the GOES hexagonal cell configuration is presented. The analytical methodology based on the Monte Carlo ray tracing technique is described and results are presented and verified by experimental measurements for selected solar incidence angles.

Active Brownian particles near straight or curved walls: Pressure and boundary layers

NASA Astrophysics Data System (ADS)

Duzgun, Ayhan; Selinger, Jonathan V.

2018-03-01

Unlike equilibrium systems, active matter is not governed by the conventional laws of thermodynamics. Through a series of analytic calculations and Langevin dynamics simulations, we explore how systems cross over from equilibrium to active behavior as the activity is increased. In particular, we calculate the profiles of density and orientational order near straight or circular walls and show the characteristic width of the boundary layers. We find a simple relationship between the enhancements of density and pressure near a wall. Based on these results, we determine how the pressure depends on wall curvature and hence make approximate analytic predictions for the motion of curved tracers, as well as the rectification of active particles around small openings in confined geometries.

Spectra for the reemission of attosecond and shorter electromagnetic pulses by multielectron atoms

NASA Astrophysics Data System (ADS)

Makarov, D. N.; Matveev, V. I.

2017-08-01

Based on the analytical solution of the Schrödinger equation, we have considered the reemission of attosecond and shorter electromagnetic pulses by multielectron atoms in the sudden perturbation approximation. We have developed a technique of calculating the spectra for the reemission of attosecond and shorter electromagnetic pulses by neutral multielectron atoms with nuclear charges from 1 to 92. The results are presented in the form of analytical formulas dependent on several coefficients and screening parameters tabulated for all of the atoms whose electron densities are described by the well-known Dirac-Hartree-Fock-Slater model. As examples we have calculated the spectra for the reemission by lithium, carbon, calcium, and iron atoms for two types of incident pulse: Gaussian and "sombrero."

Estimation of surface temperature in remote pollution measurement experiments

NASA Technical Reports Server (NTRS)

Gupta, S. K.; Tiwari, S. N.

1978-01-01

A simple algorithm has been developed for estimating the actual surface temperature by applying corrections to the effective brightness temperature measured by radiometers mounted on remote sensing platforms. Corrections to effective brightness temperature are computed using an accurate radiative transfer model for the 'basic atmosphere' and several modifications of this caused by deviations of the various atmospheric and surface parameters from their base model values. Model calculations are employed to establish simple analytical relations between the deviations of these parameters and the additional temperature corrections required to compensate for them. Effects of simultaneous variation of two parameters are also examined. Use of these analytical relations instead of detailed radiative transfer calculations for routine data analysis results in a severalfold reduction in computation costs.

Phase-locking of combination-cylinder discharge CO2 laser

NASA Astrophysics Data System (ADS)

Xu, Yonggen

2014-05-01

A new type of laser resonator is presented to obtained good coherent beam and the parameters of the laser beam are calculated. The principle of phase-locking is described based on the injection-locking, the properties of the injected beam in the resonator are studied in detail. The output beam from output mirror is an annular laser beam with zero central intensity. An analytical expression for the annular laser beam through the ABCD optical system is derived. Typical numerical examples are calculated to confirm our analytical results. It is shown that the good coherent beam can be obtained through phase-locking, and the central intensity of annular beam through ABCD optical system will become maximum when the parameters of laser beam are selected reasonably.

Portable sample preparation and analysis system for micron and sub-micron particle characterization using light scattering and absorption spectroscopy

DOEpatents

Stark, Peter C [Los Alamos, NM; Zurek, Eduardo [Barranquilla, CO; Wheat, Jeffrey V [Fort Walton Beach, FL; Dunbar, John M [Santa Fe, NM; Olivares, Jose A [Los Alamos, NM; Garcia-Rubio, Luis H [Temple Terrace, FL; Ward, Michael D [Los Alamos, NM

2011-07-26

There is provided a method and device for remote sampling, preparation and optical interrogation of a sample using light scattering and light absorption methods. The portable device is a filtration-based device that removes interfering background particle material from the sample matrix by segregating or filtering the chosen analyte from the sample solution or matrix while allowing the interfering background particles to be pumped out of the device. The segregated analyte is then suspended in a diluent for analysis. The device is capable of calculating an initial concentration of the analyte, as well as diluting the analyte such that reliable optical measurements can be made. Suitable analytes include cells, microorganisms, bioparticles, pathogens and diseases. Sample matrixes include biological fluids such as blood and urine, as well as environmental samples including waste water.

The decline of soil due to the pile of highway project Medan-Kualanamu (STA 35 + 901) with the finite element method

NASA Astrophysics Data System (ADS)

Hastuty, I. P.; Roesyanto; Sihite, A. B.

2018-02-01

Consolidation is the process of discharge of water from the ground through the pore cavity. Consolidation occurs in soft soil or unstable soil that allows an improvement in order to make the soil more stable. The method of using Prefabricated Vertical Drain (PVD) is one way to improve unstable soils. PVD works like a sand column that can drain water vertically. This study aims to determine the decrease, pore water pressure and soil consolidation rate with Prefabricated Vertical Drain (PVD) and without PVD analytically and using finite element method that affect the duration of soil decline to reach 90% consolidation or in other words soil does not decline anymore. Based on the analytical calculation, the decrease obtained is equal to 0.47 m meanwhile the result of calculation using finite element method is 0.45 m. The consolidation rate obtained from analytical calculation is 19 days with PVD and 115 days without PVD. The consolidation rate obtained from finite element method is 63 days with PVD and 110 days without PVD. And the pore water pressure is 0.92 KN/m2.

Analytical and numerical solutions of the potential and electric field generated by different electrode arrays in a tumor tissue under electrotherapy.

PubMed

Bergues Pupo, Ana E; Reyes, Juan Bory; Bergues Cabrales, Luis E; Bergues Cabrales, Jesús M

2011-09-24

Electrotherapy is a relatively well established and efficient method of tumor treatment. In this paper we focus on analytical and numerical calculations of the potential and electric field distributions inside a tumor tissue in a two-dimensional model (2D-model) generated by means of electrode arrays with shapes of different conic sections (ellipse, parabola and hyperbola). Analytical calculations of the potential and electric field distributions based on 2D-models for different electrode arrays are performed by solving the Laplace equation, meanwhile the numerical solution is solved by means of finite element method in two dimensions. Both analytical and numerical solutions reveal significant differences between the electric field distributions generated by electrode arrays with shapes of circle and different conic sections (elliptic, parabolic and hyperbolic). Electrode arrays with circular, elliptical and hyperbolic shapes have the advantage of concentrating the electric field lines in the tumor. The mathematical approach presented in this study provides a useful tool for the design of electrode arrays with different shapes of conic sections by means of the use of the unifying principle. At the same time, we verify the good correspondence between the analytical and numerical solutions for the potential and electric field distributions generated by the electrode array with different conic sections.

Human Health Risk Assessment Calculator. In: SMARTe20ll, EPA/600/C-10/007

EPA Science Inventory

This calculator is aimed at supporting a human health risk assessment. Risk scenarios can be built by combining various health effects, exposure pathways, exposure parameters, and analytes. Scenario risk are calculated for each exposure pathway and analyte combination. The out...

Analytical scheme calculations of angular momentum coupling and recoupling coefficients

NASA Astrophysics Data System (ADS)

Deveikis, A.; Kuznecovas, A.

2007-03-01

We investigate the Scheme programming language opportunities to analytically calculate the Clebsch-Gordan coefficients, Wigner 6j and 9j symbols, and general recoupling coefficients that are used in the quantum theory of angular momentum. The considered coefficients are calculated by a direct evaluation of the sum formulas. The calculation results for large values of quantum angular momenta were compared with analogous calculations with FORTRAN and Java programming languages.

Monte Carlo calculation of dynamical properties of the two-dimensional Hubbard model

NASA Technical Reports Server (NTRS)

White, S. R.; Scalapino, D. J.; Sugar, R. L.; Bickers, N. E.

1989-01-01

A new method is introduced for analytically continuing imaginary-time data from quantum Monte Carlo calculations to the real-frequency axis. The method is based on a least-squares-fitting procedure with constraints of positivity and smoothness on the real-frequency quantities. Results are shown for the single-particle spectral-weight function and density of states for the half-filled, two-dimensional Hubbard model.

Quantitative characterization of edge enhancement in phase contrast x-ray imaging.

PubMed

Monnin, P; Bulling, S; Hoszowska, J; Valley, J F; Meuli, R; Verdun, F R

2004-06-01

The aim of this study was to model the edge enhancement effect in in-line holography phase contrast imaging. A simple analytical approach was used to quantify refraction and interference contrasts in terms of beam energy and imaging geometry. The model was applied to predict the peak intensity and frequency of the edge enhancement for images of cylindrical fibers. The calculations were compared with measurements, and the relationship between the spatial resolution of the detector and the amplitude of the phase contrast signal was investigated. Calculations using the analytical model were in good agreement with experimental results for nylon, aluminum and copper wires of 50 to 240 microm diameter, and with numerical simulations based on Fresnel-Kirchhoff theory. A relationship between the defocusing distance and the pixel size of the image detector was established. This analytical model is a useful tool for optimizing imaging parameters in phase contrast in-line holography, including defocusing distance, detector resolution and beam energy.

Using Fuzzy Analytic Hierarchy Process multicriteria and Geographical information system for coastal vulnerability analysis in Morocco: The case of Mohammedia

NASA Astrophysics Data System (ADS)

Tahri, Meryem; Maanan, Mohamed; Hakdaoui, Mustapha

2016-04-01

This paper shows a method to assess the vulnerability of coastal risks such as coastal erosion or submarine applying Fuzzy Analytic Hierarchy Process (FAHP) and spatial analysis techniques with Geographic Information System (GIS). The coast of the Mohammedia located in Morocco was chosen as the study site to implement and validate the proposed framework by applying a GIS-FAHP based methodology. The coastal risk vulnerability mapping follows multi-parametric causative factors as sea level rise, significant wave height, tidal range, coastal erosion, elevation, geomorphology and distance to an urban area. The Fuzzy Analytic Hierarchy Process methodology enables the calculation of corresponding criteria weights. The result shows that the coastline of the Mohammedia is characterized by a moderate, high and very high level of vulnerability to coastal risk. The high vulnerability areas are situated in the east at Monika and Sablette beaches. This technical approach is based on the efficiency of the Geographic Information System tool based on Fuzzy Analytical Hierarchy Process to help decision maker to find optimal strategies to minimize coastal risks.

Improved full analytical polygon-based method using Fourier analysis of the three-dimensional affine transformation.

PubMed

Pan, Yijie; Wang, Yongtian; Liu, Juan; Li, Xin; Jia, Jia

2014-03-01

Previous research [Appl. Opt.52, A290 (2013)] has revealed that Fourier analysis of three-dimensional affine transformation theory can be used to improve the computation speed of the traditional polygon-based method. In this paper, we continue our research and propose an improved full analytical polygon-based method developed upon this theory. Vertex vectors of primitive and arbitrary triangles and the pseudo-inverse matrix were used to obtain an affine transformation matrix representing the spatial relationship between the two triangles. With this relationship and the primitive spectrum, we analytically obtained the spectrum of the arbitrary triangle. This algorithm discards low-level angular dependent computations. In order to add diffusive reflection to each arbitrary surface, we also propose a whole matrix computation approach that takes advantage of the affine transformation matrix and uses matrix multiplication to calculate shifting parameters of similar sub-polygons. The proposed method improves hologram computation speed for the conventional full analytical approach. Optical experimental results are demonstrated which prove that the proposed method can effectively reconstruct three-dimensional scenes.

Evaluation of performance of three different hybrid mesoporous solids based on silica for preconcentration purposes in analytical chemistry: From the study of sorption features to the determination of elements of group IB.

PubMed

Kim, Manuela Leticia; Tudino, Mabel Beatríz

2010-08-15

Several studies involving the physicochemical interaction of three silica based hybrid mesoporous materials with metal ions of the group IB have been performed in order to employ them for preconcentration purposes in the determination of traces of Cu(II), Ag(I) and Au(III). The three solids were obtained from mesoporous silica functionalized with 3-aminopropyl (APS), 3-mercaptopropyl (MPS) and N-[2-aminoethyl]-3-aminopropyl (NN) groups, respectively. Adsorption capacities for Au, Cu and Ag were calculated using Langmuir's isotherm model and then, the optimal values for the retention of each element onto each one of the solids were found. Physicochemical data obtained under thermodynamic equilibrium and under kinetic conditions - imposed by flow through experiments - allowed the design of simple analytical methodologies where the solids were employed as fillings of microcolumns held in continuous systems coupled on-line to an atomic absorption spectrometry. In order to control the interaction between the filling and the analyte at short times (flow through conditions) and thus, its effect on the analytical signal and the presence of interferences, the initial adsorption velocities were calculated using the pseudo second order model. All these experiments allowed the comparison of the solids in terms of their analytical behaviour at the moment of facing the determination of the three elements. Under optimized conditions mainly given by the features of the filling, the analytical methodologies developed in this work showed excellent performances with limits of detection of 0.14, 0.02 and 0.025 microg L(-1) and RSD % values of 3.4, 2.7 and 3.1 for Au, Cu and Ag, respectively. A full discussion of the main findings on the interaction metal ions/fillings will be provided. The analytical results for the determination of the three metals will be also presented. Copyright 2010 Elsevier B.V. All rights reserved.

PCB congener analysis with Hall electrolytic conductivity detection

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

Edstrom, R.D.

1989-01-01

This work reports the development of an analytical methodology for the analysis of PCB congeners based on integrating relative retention data provided by other researchers. The retention data were transposed into a multiple retention marker system which provided good precision in the calculation of relative retention indices for PCB congener analysis. Analytical run times for the developed methodology were approximately one hour using a commercially available GC capillary column. A Tracor Model 700A Hall Electrolytic Conductivity Detector (HECD) was employed in the GC detection of Aroclor standards and environmental samples. Responses by the HECD provided good sensitivity and were reasonablymore » predictable. Ten response factors were calculated based on the molar chlorine content of each homolog group. Homolog distributions were determined for Aroclors 1016, 1221, 1232, 1242, 1248, 1254, 1260, 1262 along with binary and ternary mixtures of the same. These distributions were compared with distributions reported by other researchers using electron capture detection as well as chemical ionization mass spectrometric methodologies. Homolog distributions acquired by the HECD methodology showed good correlation with the previously mentioned methodologies. The developed analytical methodology was used in the analysis of bluefish (Pomatomas saltatrix) and weakfish (Cynoscion regalis) collected from the York River, lower James River and lower Chesapeake Bay in Virginia. Total PCB concentrations were calculated and homolog distributions were constructed from the acquired data. Increases in total PCB concentrations were found in the analyzed fish samples during the fall of 1985 collected from the lower James River and lower Chesapeake Bay.« less

New vistas in refractive laser beam shaping with an analytic design approach

NASA Astrophysics Data System (ADS)

Duerr, Fabian; Thienpont, Hugo

2014-05-01

Many commercial, medical and scientific applications of the laser have been developed since its invention. Some of these applications require a specific beam irradiance distribution to ensure optimal performance. Often, it is possible to apply geometrical methods to design laser beam shapers. This common design approach is based on the ray mapping between the input plane and the output beam. Geometric ray mapping designs with two plano-aspheric lenses have been thoroughly studied in the past. Even though analytic expressions for various ray mapping functions do exist, the surface profiles of the lenses are still calculated numerically. In this work, we present an alternative novel design approach that allows direct calculation of the rotational symmetric lens profiles described by analytic functions. Starting from the example of a basic beam expander, a set of functional differential equations is derived from Fermat's principle. This formalism allows calculating the exact lens profiles described by Taylor series coefficients up to very high orders. To demonstrate the versatility of this new approach, two further cases are solved: a Gaussian to at-top irradiance beam shaping system, and a beam shaping system that generates a more complex dark-hollow Gaussian (donut-like) irradiance profile with zero intensity in the on-axis region. The presented ray tracing results confirm the high accuracy of all calculated solutions and indicate the potential of this design approach for refractive beam shaping applications.

[Local Regression Algorithm Based on Net Analyte Signal and Its Application in Near Infrared Spectral Analysis].

PubMed

Zhang, Hong-guang; Lu, Jian-gang

2016-02-01

Abstract To overcome the problems of significant difference among samples and nonlinearity between the property and spectra of samples in spectral quantitative analysis, a local regression algorithm is proposed in this paper. In this algorithm, net signal analysis method(NAS) was firstly used to obtain the net analyte signal of the calibration samples and unknown samples, then the Euclidean distance between net analyte signal of the sample and net analyte signal of calibration samples was calculated and utilized as similarity index. According to the defined similarity index, the local calibration sets were individually selected for each unknown sample. Finally, a local PLS regression model was built on each local calibration sets for each unknown sample. The proposed method was applied to a set of near infrared spectra of meat samples. The results demonstrate that the prediction precision and model complexity of the proposed method are superior to global PLS regression method and conventional local regression algorithm based on spectral Euclidean distance.

Analytical resource assessment method for continuous (unconventional) oil and gas accumulations - The "ACCESS" Method

USGS Publications Warehouse

Crovelli, Robert A.; revised by Charpentier, Ronald R.

2012-01-01

The U.S. Geological Survey (USGS) periodically assesses petroleum resources of areas within the United States and the world. The purpose of this report is to explain the development of an analytic probabilistic method and spreadsheet software system called Analytic Cell-Based Continuous Energy Spreadsheet System (ACCESS). The ACCESS method is based upon mathematical equations derived from probability theory. The ACCESS spreadsheet can be used to calculate estimates of the undeveloped oil, gas, and NGL (natural gas liquids) resources in a continuous-type assessment unit. An assessment unit is a mappable volume of rock in a total petroleum system. In this report, the geologic assessment model is defined first, the analytic probabilistic method is described second, and the spreadsheet ACCESS is described third. In this revised version of Open-File Report 00-044 , the text has been updated to reflect modifications that were made to the ACCESS program. Two versions of the program are added as appendixes.

A potential energy surface for the process H2 + H2O yielding H + H + H2O - Ab initio calculations and analytical representation

NASA Technical Reports Server (NTRS)

Schwenke, David W.; Walch, Stephen P.; Taylor, Peter R.

1991-01-01

Extensive ab initio calculations on the ground state potential energy surface of H2 + H2O were performed using a large contracted Gaussian basis set and a high level of correlation treatment. An analytical representation of the potential energy surface was then obtained which reproduces the calculated energies with an overall root-mean-square error of only 0.64 mEh. The analytic representation explicitly includes all nine internal degrees of freedom and is also well behaved as the H2 dissociates; it thus can be used to study collision-induced dissociation or recombination of H2. The strategy used to minimize the number of energy calculations is discussed, as well as other advantages of the present method for determining the analytical representation.

Student Facing Dashboards: One Size Fits All?

ERIC Educational Resources Information Center

Teasley, Stephanie D.

2017-01-01

This emerging technology report reviews a new development in educational technology, student-facing dashboards, which provide comparative performance feedback to students calculated by Learning Analytics-based algorithms on data generated from university students' use of educational technology. Instructor- and advisor-facing dashboards emerged as…

Effect of germanium concentrations on tunnelling current calculation of Si/Si1-xGex/Si heterojunction bipolar transistor

NASA Astrophysics Data System (ADS)

Hasanah, L.; Suhendi, E.; Khairrurijal

2018-05-01

Tunelling current calculation on Si/Si1-xGex/Si heterojunction bipolar transistor was carried out by including the coupling between transversal and longitudinal components of electron motion. The calculation results indicated that the coupling between kinetic energy in parallel and perpendicular to S1-xGex barrier surface affected tunneling current significantly when electron velocity was faster than 1x105 m/s. This analytical tunneling current model was then used to study how the germanium concentration in base to Si/Si1-xGex/Si heterojunction bipolar transistor influenced the tunneling current. It is obtained that tunneling current increased as the germanium concentration given in base decreased.

Structure and energetics of carbon, hexagonal boron nitride, and carbon/hexagonal boron nitride single-layer and bilayer nanoscrolls

NASA Astrophysics Data System (ADS)

Siahlo, Andrei I.; Poklonski, Nikolai A.; Lebedev, Alexander V.; Lebedeva, Irina V.; Popov, Andrey M.; Vyrko, Sergey A.; Knizhnik, Andrey A.; Lozovik, Yurii E.

2018-03-01

Single-layer and bilayer carbon and hexagonal boron nitride nanoscrolls as well as nanoscrolls made of bilayer graphene/hexagonal boron nitride heterostructure are considered. Structures of stable states of the corresponding nanoscrolls prepared by rolling single-layer and bilayer rectangular nanoribbons are obtained based on the analytical model and numerical calculations. The lengths of nanoribbons for which stable and energetically favorable nanoscrolls are possible are determined. Barriers to rolling of single-layer and bilayer nanoribbons into nanoscrolls and barriers to nanoscroll unrolling are calculated. Based on the calculated barriers nanoscroll lifetimes in the stable state are estimated. Elastic constants for bending of graphene and hexagonal boron nitride layers used in the model are found by density functional theory calculations.

Specular reflection treatment for the 3D radiative transfer equation solved with the discrete ordinates method

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

Le Hardy, D.; Favennec, Y., E-mail: yann.favennec@univ-nantes.fr; Rousseau, B.

The contribution of this paper relies in the development of numerical algorithms for the mathematical treatment of specular reflection on borders when dealing with the numerical solution of radiative transfer problems. The radiative transfer equation being integro-differential, the discrete ordinates method allows to write down a set of semi-discrete equations in which weights are to be calculated. The calculation of these weights is well known to be based on either a quadrature or on angular discretization, making the use of such method straightforward for the state equation. Also, the diffuse contribution of reflection on borders is usually well taken intomore » account. However, the calculation of accurate partition ratio coefficients is much more tricky for the specular condition applied on arbitrary geometrical borders. This paper presents algorithms that calculate analytically partition ratio coefficients needed in numerical treatments. The developed algorithms, combined with a decentered finite element scheme, are validated with the help of comparisons with analytical solutions before being applied on complex geometries.« less

Two-dimensional analytic weighting functions for limb scattering

NASA Astrophysics Data System (ADS)

Zawada, D. J.; Bourassa, A. E.; Degenstein, D. A.

2017-10-01

Through the inversion of limb scatter measurements it is possible to obtain vertical profiles of trace species in the atmosphere. Many of these inversion methods require what is often referred to as weighting functions, or derivatives of the radiance with respect to concentrations of trace species in the atmosphere. Several radiative transfer models have implemented analytic methods to calculate weighting functions, alleviating the computational burden of traditional numerical perturbation methods. Here we describe the implementation of analytic two-dimensional weighting functions, where derivatives are calculated relative to atmospheric constituents in a two-dimensional grid of altitude and angle along the line of sight direction, in the SASKTRAN-HR radiative transfer model. Two-dimensional weighting functions are required for two-dimensional inversions of limb scatter measurements. Examples are presented where the analytic two-dimensional weighting functions are calculated with an underlying one-dimensional atmosphere. It is shown that the analytic weighting functions are more accurate than ones calculated with a single scatter approximation, and are orders of magnitude faster than a typical perturbation method. Evidence is presented that weighting functions for stratospheric aerosols calculated under a single scatter approximation may not be suitable for use in retrieval algorithms under solar backscatter conditions.

Pseudo-Boltzmann model for modeling the junctionless transistors

NASA Astrophysics Data System (ADS)

Avila-Herrera, F.; Cerdeira, A.; Roldan, J. B.; Sánchez-Moreno, P.; Tienda-Luna, I. M.; Iñiguez, B.

2014-05-01

Calculation of the carrier concentrations in semiconductors using the Fermi-Dirac integral requires complex numerical calculations; in this context, practically all analytical device models are based on Boltzmann statistics, even though it is known that it leads to an over-estimation of carriers densities for high doping concentrations. In this paper, a new approximation to Fermi-Dirac integral, called Pseudo-Boltzmann model, is presented for modeling junctionless transistors with high doping concentrations.

Local CC2 response method based on the Laplace transform: analytic energy gradients for ground and excited states.

PubMed

Ledermüller, Katrin; Schütz, Martin

2014-04-28

A multistate local CC2 response method for the calculation of analytic energy gradients with respect to nuclear displacements is presented for ground and electronically excited states. The gradient enables the search for equilibrium geometries of extended molecular systems. Laplace transform is used to partition the eigenvalue problem in order to obtain an effective singles eigenvalue problem and adaptive, state-specific local approximations. This leads to an approximation in the energy Lagrangian, which however is shown (by comparison with the corresponding gradient method without Laplace transform) to be of no concern for geometry optimizations. The accuracy of the local approximation is tested and the efficiency of the new code is demonstrated by application calculations devoted to a photocatalytic decarboxylation process of present interest.

Modeling and analysis of Soil Erosion processes by the River Basins model: The Case Study of the Krivacki Potok Watershed, Montenegro

NASA Astrophysics Data System (ADS)

Vujacic, Dusko; Barovic, Goran; Mijanovic, Dragica; Spalevic, Velibor; Curovic, Milic; Tanaskovic, Vjekoslav; Djurovic, Nevenka

2016-04-01

The objective of this research was to study soil erosion processes in one of Northern Montenegrin watersheds, the Krivacki Potok Watershed of the Polimlje River Basin, using modeling techniques: the River Basins computer-graphic model, based on the analytical Erosion Potential Method (EPM) of Gavrilovic for calculation of runoff and soil loss. Our findings indicate a low potential of soil erosion risk, with 554 m³ yr-1 of annual sediment yield; an area-specific sediment yield of 180 m³km-2 yr-1. The calculation outcomes were validated for the entire 57 River Basins of Polimlje, through measurements of lake sediment deposition at the Potpec hydropower plant dam. According to our analysis, the Krivacki Potok drainage basin is with the relatively low sediment discharge; according to the erosion type, it is mixed erosion. The value of the Z coefficient was calculated on 0.297, what indicates that the river basin belongs to 4th destruction category (of five). The calculated peak discharge from the river basin was 73 m3s-1 for the incidence of 100 years and there is a possibility for large flood waves to appear in the studied river basin. Using the adequate computer-graphic and analytical modeling tools, we improved the knowledge on the soil erosion processes of the river basins of this part of Montenegro. The computer-graphic River Basins model of Spalevic, which is based on the EPM analytical method of Gavrilovic, is highly recommended for soil erosion modelling in other river basins of the Southeastern Europe. This is because of its reliable detection and appropriate classification of the areas affected by the soil loss caused by soil erosion, at the same time taking into consideration interactions between the various environmental elements such as Physical-Geographical Features, Climate, Geological, Pedological characteristics, including the analysis of Land Use, all calculated at the catchment scale.

Lithium target performance evaluation for low-energy accelerator-based in vivo measurements using gamma spectroscopy.

PubMed

Aslam; Prestwich, W V; McNeill, F E

2003-03-01

The operating conditions at McMaster KN Van de Graaf accelerator have been optimized to produce neutrons via the (7)Li(p, n)(7)Be reaction for in vivo neutron activation analysis. In a number of earlier studies (development of an accelerator based system for in vivo neutron activation analysis measurements of manganese in humans, Ph.D. Thesis, McMaster University, Hamilton, ON, Canada; Appl. Radiat. Isot. 53 (2000) 657; in vivo measurement of some trace elements in human Bone, Ph.D. Thesis. McMaster University, Hamilton, ON, Canada), a significant discrepancy between the experimental and the calculated neutron doses has been pointed out. The hypotheses formulated in the above references to explain the deviation of the experimental results from analytical calculations, have been tested experimentally. The performance of the lithium target for neutron production has been evaluated by measuring the (7)Be activity produced as a result of (p, n) interaction with (7)Li. In contradiction to the formulated hypotheses, lithium target performance was found to be mainly affected by inefficient target cooling and the presence of oxides layer on target surface. An appropriate choice of these parameters resulted in neutron yields same as predicated by analytical calculations.

Analytic functions for potential energy curves, dipole moments, and transition dipole moments of LiRb molecule.

PubMed

You, Yang; Yang, Chuan-Lu; Wang, Mei-Shan; Ma, Xiao-Guang; Liu, Wen-Wang; Wang, Li-Zhi

2016-01-15

The analytic potential energy functions (APEFs) of the X(1)Σ(+), 2(1)Σ(+), a(3)Σ(+), and 2(3)Σ(+) states of the LiRb molecule are obtained using Morse long-range potential energy function with damping function and nonlinear least-squares method. These calculations were based on the potential energy curves (PECs) calculated using the multi-reference configuration interaction (MRCI) method. The reliability of the APEFs is confirmed using the curves of their first and second derivatives. By using the obtained APEFs, the rotational and vibrational energy levels of the states are determined by solving the Schrödinger equation of nuclear movement. The spectroscopic parameters, which are deduced using Dunham expansion, and the obtained rotational and vibrational levels are compared with the reported theoretical and experimental values. The correlation effect of the electrons of the inner shell remarkably improves the results compared with the experimental spectroscopic parameters. For the first time, the APEFs for the dipole moments and transition dipole moments of the states have been determined based on the curves obtained from the MRCI calculations. Copyright © 2015 Elsevier B.V. All rights reserved.

An analytical method based on multipole moment expansion to calculate the flux distribution in Gammacell-220

NASA Astrophysics Data System (ADS)

Rezaeian, P.; Ataenia, V.; Shafiei, S.

2017-12-01

In this paper, the flux of photons inside the irradiation cell of the Gammacell-220 is calculated using an analytical method based on multipole moment expansion. The flux of the photons inside the irradiation cell is introduced as the function of monopole, dipoles and quadruples in the Cartesian coordinate system. For the source distribution of the Gammacell-220, the values of the multipole moments are specified by direct integrating. To confirm the validation of the presented methods, the flux distribution inside the irradiation cell was determined utilizing MCNP simulations as well as experimental measurements. To measure the flux inside the irradiation cell, Amber dosimeters were employed. The calculated values of the flux were in agreement with the values obtained by simulations and measurements, especially in the central zones of the irradiation cell. In order to show that the present method is a good approximation to determine the flux in the irradiation cell, the values of the multipole moments were obtained by fitting the simulation and experimental data using Levenberg-Marquardt algorithm. The present method leads to reasonable results for the all source distribution even without any symmetry which makes it a powerful tool for the source load planning.

Development of PARMA: PHITS-based analytical radiation model in the atmosphere.

PubMed

Sato, Tatsuhiko; Yasuda, Hiroshi; Niita, Koji; Endo, Akira; Sihver, Lembit

2008-08-01

Estimation of cosmic-ray spectra in the atmosphere has been essential for the evaluation of aviation doses. We therefore calculated these spectra by performing Monte Carlo simulation of cosmic-ray propagation in the atmosphere using the PHITS code. The accuracy of the simulation was well verified by experimental data taken under various conditions, even near sea level. Based on a comprehensive analysis of the simulation results, we proposed an analytical model for estimating the cosmic-ray spectra of neutrons, protons, helium ions, muons, electrons, positrons and photons applicable to any location in the atmosphere at altitudes below 20 km. Our model, named PARMA, enables us to calculate the cosmic radiation doses rapidly with a precision equivalent to that of the Monte Carlo simulation, which requires much more computational time. With these properties, PARMA is capable of improving the accuracy and efficiency of the cosmic-ray exposure dose estimations not only for aircrews but also for the public on the ground.

PARMA: PHITS-based Analytical Radiation Model in the Atmosphere--Verification of Its Accuracy in Estimating Cosmic Radiation Doses

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

Sato, Tatsuhiko; Satoh, Daiki; Endo, Akira

Estimation of cosmic-ray spectra in the atmosphere has been an essential issue in the evaluation of the aircrew doses. We therefore developed an analytical model that can predict the terrestrial neutron, proton, He nucleus, muon, electron, positron and photon spectra at altitudes below 20 km, based on the Monte Carlo simulation results of cosmic-ray propagation in the atmosphere performed by the PHITS code. The model was designated PARMA. In order to examine the accuracy of PARMA in terms of the neutron dose estimation, we measured the neutron dose rates at the altitudes between 20 to 10400 m, using our developedmore » dose monitor DARWIN mounted on an aircraft. Excellent agreement was observed between the measured dose rates and the corresponding data calculated by PARMA coupled with the fluence-to-dose conversion coefficients, indicating the applicability of the model to be utilized in the route-dose calculation.« less

Open-source Framework for Storing and Manipulation of Plasma Chemical Reaction Data

NASA Astrophysics Data System (ADS)

Jenkins, T. G.; Averkin, S. N.; Cary, J. R.; Kruger, S. E.

2017-10-01

We present a new open-source framework for storage and manipulation of plasma chemical reaction data that has emerged from our in-house project MUNCHKIN. This framework consists of python scripts and C + + programs. It stores data in an SQL data base for fast retrieval and manipulation. For example, it is possible to fit cross-section data into most widely used analytical expressions, calculate reaction rates for Maxwellian distribution functions of colliding particles, and fit them into different analytical expressions. Another important feature of this framework is the ability to calculate transport properties based on the cross-section data and supplied distribution functions. In addition, this framework allows the export of chemical reaction descriptions in LaTeX format for ease of inclusion in scientific papers. With the help of this framework it is possible to generate corresponding VSim (Particle-In-Cell simulation code) and USim (unstructured multi-fluid code) input blocks with appropriate cross-sections.

Approximate analytical solutions in the analysis of elastic structures of complex geometry

NASA Astrophysics Data System (ADS)

Goloskokov, Dmitriy P.; Matrosov, Alexander V.

2018-05-01

A method of analytical decomposition for analysis plane structures of a complex configuration is presented. For each part of the structure in the form of a rectangle all the components of the stress-strain state are constructed by the superposition method. The method is based on two solutions derived in the form of trigonometric series with unknown coefficients using the method of initial functions. The coefficients are determined from the system of linear algebraic equations obtained while satisfying the boundary conditions and the conditions for joining the structure parts. The components of the stress-strain state of a bent plate with holes are calculated using the analytical decomposition method.

Use of computer programs STLK1 and STWT1 for analysis of stream-aquifer hydraulic interaction

USGS Publications Warehouse

Desimone, Leslie A.; Barlow, Paul M.

1999-01-01

Quantifying the hydraulic interaction of aquifers and streams is important in the analysis of stream base fow, flood-wave effects, and contaminant transport between surface- and ground-water systems. This report describes the use of two computer programs, STLK1 and STWT1, to analyze the hydraulic interaction of streams with confined, leaky, and water-table aquifers during periods of stream-stage fuctuations and uniform, areal recharge. The computer programs are based on analytical solutions to the ground-water-flow equation in stream-aquifer settings and calculate ground-water levels, seepage rates across the stream-aquifer boundary, and bank storage that result from arbitrarily varying stream stage or recharge. Analysis of idealized, hypothetical stream-aquifer systems is used to show how aquifer type, aquifer boundaries, and aquifer and streambank hydraulic properties affect aquifer response to stresses. Published data from alluvial and stratifed-drift aquifers in Kentucky, Massachusetts, and Iowa are used to demonstrate application of the programs to field settings. Analytical models of these three stream-aquifer systems are developed on the basis of available hydrogeologic information. Stream-stage fluctuations and recharge are applied to the systems as hydraulic stresses. The models are calibrated by matching ground-water levels calculated with computer program STLK1 or STWT1 to measured ground-water levels. The analytical models are used to estimate hydraulic properties of the aquifer, aquitard, and streambank; to evaluate hydrologic conditions in the aquifer; and to estimate seepage rates and bank-storage volumes resulting from flood waves and recharge. Analysis of field examples demonstrates the accuracy and limitations of the analytical solutions and programs when applied to actual ground-water systems and the potential uses of the analytical methods as alternatives to numerical modeling for quantifying stream-aquifer interactions.

Supersymmetric quantum mechanics method for the Fokker-Planck equation with applications to protein folding dynamics

NASA Astrophysics Data System (ADS)

Polotto, Franciele; Drigo Filho, Elso; Chahine, Jorge; Oliveira, Ronaldo Junio de

2018-03-01

This work developed analytical methods to explore the kinetics of the time-dependent probability distributions over thermodynamic free energy profiles of protein folding and compared the results with simulation. The Fokker-Planck equation is mapped onto a Schrödinger-type equation due to the well-known solutions of the latter. Through a semi-analytical description, the supersymmetric quantum mechanics formalism is invoked and the time-dependent probability distributions are obtained with numerical calculations by using the variational method. A coarse-grained structure-based model of the two-state protein Tm CSP was simulated at a Cα level of resolution and the thermodynamics and kinetics were fully characterized. Analytical solutions from non-equilibrium conditions were obtained with the simulated double-well free energy potential and kinetic folding times were calculated. It was found that analytical folding time as a function of temperature agrees, quantitatively, with simulations and experiments from the literature of Tm CSP having the well-known 'U' shape of the Chevron Plots. The simple analytical model developed in this study has a potential to be used by theoreticians and experimentalists willing to explore, quantitatively, rates and the kinetic behavior of their system by informing the thermally activated barrier. The theory developed describes a stochastic process and, therefore, can be applied to a variety of biological as well as condensed-phase two-state systems.

Analytical and numerical solutions of the potential and electric field generated by different electrode arrays in a tumor tissue under electrotherapy

PubMed Central

2011-01-01

Background Electrotherapy is a relatively well established and efficient method of tumor treatment. In this paper we focus on analytical and numerical calculations of the potential and electric field distributions inside a tumor tissue in a two-dimensional model (2D-model) generated by means of electrode arrays with shapes of different conic sections (ellipse, parabola and hyperbola). Methods Analytical calculations of the potential and electric field distributions based on 2D-models for different electrode arrays are performed by solving the Laplace equation, meanwhile the numerical solution is solved by means of finite element method in two dimensions. Results Both analytical and numerical solutions reveal significant differences between the electric field distributions generated by electrode arrays with shapes of circle and different conic sections (elliptic, parabolic and hyperbolic). Electrode arrays with circular, elliptical and hyperbolic shapes have the advantage of concentrating the electric field lines in the tumor. Conclusion The mathematical approach presented in this study provides a useful tool for the design of electrode arrays with different shapes of conic sections by means of the use of the unifying principle. At the same time, we verify the good correspondence between the analytical and numerical solutions for the potential and electric field distributions generated by the electrode array with different conic sections. PMID:21943385

Peak clustering in two-dimensional gas chromatography with mass spectrometric detection based on theoretical calculation of two-dimensional peak shapes: the 2DAid approach.

PubMed

van Stee, Leo L P; Brinkman, Udo A Th

2011-10-28

A method is presented to facilitate the non-target analysis of data obtained in temperature-programmed comprehensive two-dimensional (2D) gas chromatography coupled to time-of-flight mass spectrometry (GC×GC-ToF-MS). One main difficulty of GC×GC data analysis is that each peak is usually modulated several times and therefore appears as a series of peaks (or peaklets) in the one-dimensionally recorded data. The proposed method, 2DAid, uses basic chromatographic laws to calculate the theoretical shape of a 2D peak (a cluster of peaklets originating from the same analyte) in order to define the area in which the peaklets of each individual compound can be expected to show up. Based on analyte-identity information obtained by means of mass spectral library searching, the individual peaklets are then combined into a single 2D peak. The method is applied, amongst others, to a complex mixture containing 362 analytes. It is demonstrated that the 2D peak shapes can be accurately predicted and that clustering and further processing can reduce the final peak list to a manageable size. Copyright © 2011 Elsevier B.V. All rights reserved.

An Analytical Method To Compute Comet Cloud Formation Efficiency And Its Application

NASA Astrophysics Data System (ADS)

Brasser, Ramon; Duncan, M. J.

2007-07-01

A quick analytical method is presented for calculating comet cloud formation efficiency in the case of a single planet or multiple-planet system for planets that are not too eccentric (e_p < 0.2). A method to calculate the fraction of comets that stay under the control of each planet is also presented. The location of the planet(s) in mass-semi-major axis space to form a comet cloud is constrained based on the conditions developed by Tremaine (1993) together with estimates of the likelihood of passing comets between planets; and, in the case of a single, eccentric planet, the additional constraint that it is, by itself, able to accelerate material to lower values of Tisserand parameter within the age of the stellar system without sweeping up the majority of the material beforehand. For a single planet, it turns out the efficiency is mainly a function of planetary mass and semi-major axis of the planet and density of the stellar environment. The theory has been applied to some extrasolar systems and compared to numerical simulations for both these systems and the Solar system, as well as a diffusion scheme based on the energy kick distribution of Everhart (1968). Results agree well with analytical predictions.

Analytic Method for Computing Instrument Pointing Jitter

NASA Technical Reports Server (NTRS)

Bayard, David

2003-01-01

A new method of calculating the root-mean-square (rms) pointing jitter of a scientific instrument (e.g., a camera, radar antenna, or telescope) is introduced based on a state-space concept. In comparison with the prior method of calculating the rms pointing jitter, the present method involves significantly less computation. The rms pointing jitter of an instrument (the square root of the jitter variance shown in the figure) is an important physical quantity which impacts the design of the instrument, its actuators, controls, sensory components, and sensor- output-sampling circuitry. Using the Sirlin, San Martin, and Lucke definition of pointing jitter, the prior method of computing the rms pointing jitter involves a frequency-domain integral of a rational polynomial multiplied by a transcendental weighting function, necessitating the use of numerical-integration techniques. In practice, numerical integration complicates the problem of calculating the rms pointing error. In contrast, the state-space method provides exact analytic expressions that can be evaluated without numerical integration.

Evaluation of protective shielding thickness for diagnostic radiology rooms: theory and computer simulation.

PubMed

Costa, Paulo R; Caldas, Linda V E

2002-01-01

This work presents the development and evaluation using modern techniques to calculate radiation protection barriers in clinical radiographic facilities. Our methodology uses realistic primary and scattered spectra. The primary spectra were computer simulated using a waveform generalization and a semiempirical model (the Tucker-Barnes-Chakraborty model). The scattered spectra were obtained from published data. An analytical function was used to produce attenuation curves from polychromatic radiation for specified kVp, waveform, and filtration. The results of this analytical function are given in ambient dose equivalent units. The attenuation curves were obtained by application of Archer's model to computer simulation data. The parameters for the best fit to the model using primary and secondary radiation data from different radiographic procedures were determined. They resulted in an optimized model for shielding calculation for any radiographic room. The shielding costs were about 50% lower than those calculated using the traditional method based on Report No. 49 of the National Council on Radiation Protection and Measurements.

Bias and precision of selected analytes reported by the National Atmospheric Deposition Program and National Trends Network, 1984

USGS Publications Warehouse

Brooks, M.H.; Schroder, L.J.; Willoughby, T.C.

1987-01-01

The U.S. Geological Survey operated a blind audit sample program during 1974 to test the effects of the sample handling and shipping procedures used by the National Atmospheric Deposition Program and National Trends Network on the quality of wet deposition data produced by the combined networks. Blind audit samples, which were dilutions of standard reference water samples, were submitted by network site operators to the central analytical laboratory disguised as actual wet deposition samples. Results from the analyses of blind audit samples were used to calculate estimates of analyte bias associated with all network wet deposition samples analyzed in 1984 and to estimate analyte precision. Concentration differences between double blind samples that were submitted to the central analytical laboratory and separate analyses of aliquots of those blind audit samples that had not undergone network sample handling and shipping were used to calculate analyte masses that apparently were added to each blind audit sample by routine network handling and shipping procedures. These calculated masses indicated statistically significant biases for magnesium, sodium , potassium, chloride, and sulfate. Median calculated masses were 41.4 micrograms (ug) for calcium, 14.9 ug for magnesium, 23.3 ug for sodium, 0.7 ug for potassium, 16.5 ug for chloride and 55.3 ug for sulfate. Analyte precision was estimated using two different sets of replicate measures performed by the central analytical laboratory. Estimated standard deviations were similar to those previously reported. (Author 's abstract)

Aerodynamic and hydrodynamic model tests of the Enserch Garden Banks floating production facility

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

Huang, E.W.; Bauer, T.C.; Kelly, P.J.

1995-12-01

This paper presents the results of aerodynamic and hydrodynamic model tests of the Enserch Garden Banks, a semisubmersible Floating Production Facility (FPF) moored in 2,190-ft waters. During the wind tunnel tests, the steady component of wind and current forces/moments at various skew and heel axes were measured. The results were compared and calibrated against analytical calculations using techniques recommended by ABS and API. During the wave basin recommend test the mooring line tensions and vessel motions including the effects of dynamic wind and current were measured. An analytical calculation of the airgap, vessel motions, and mooring line loads were comparedmore » with wave basin model test results. This paper discusses the test objectives, test setups and agendas for wind and wave basin testing of a deepwater permanently moored floating production system. The experience from these tests and the comparison of measured tests results with analytical calculations will be of value to designers and operators contemplating the use of a semisubmersible based floating production system. The analysis procedures are aimed at estimating (1) vessel motions, (2) airgap, and (3) mooring line tensions with reasonable accuracy. Finally, this paper demonstrates how the model test results were interpolated and adapted in the design loop.« less

Application of Precipitate Free Zone Growth Kinetics to the β-Phase Depletion Behavior in a CoNiCrAlY Coating Alloy: An Analytical Approach

NASA Astrophysics Data System (ADS)

Chen, H.

2018-06-01

This paper concerns the β-phase depletion kinetics of a thermally sprayed free-standing CoNiCrAlY (Co-31.7 pct Ni-20.8 pct Cr-8.1 pct Al-0.5 pct Y, all in wt pct) coating alloy. An analytical β-phase depletion model based on the precipitate free zone growth kinetics was developed to calculate the β-phase depletion kinetics during isothermal oxidation. This approach, which accounts for the molar volume of the alloy, the interfacial energy of the γ/ β interface, and the Al concentration at γ/ γ + β boundary, requires the Al concentrations in the β-phase depletion zone as the input rather than the oxidation kinetics at the oxide/coating interface. The calculated β-phase depletion zones derived from the current model were compared with experimental results. It is shown that the calculated β-phase depletion zones using the current model are in reasonable agreement with those obtained experimentally. The constant compositional terms used in the model are likely to cause the discrepancies between the model predictions and experimental results. This analytical approach, which shows a reasonable correlation with experimental results, demonstrates a good reliability in the fast evaluation on lifetime prediction of MCrAlY coatings.

Application of Precipitate Free Zone Growth Kinetics to the β-Phase Depletion Behavior in a CoNiCrAlY Coating Alloy: An Analytical Approach

NASA Astrophysics Data System (ADS)

Chen, H.

2018-03-01

This paper concerns the β-phase depletion kinetics of a thermally sprayed free-standing CoNiCrAlY (Co-31.7 pct Ni-20.8 pct Cr-8.1 pct Al-0.5 pct Y, all in wt pct) coating alloy. An analytical β-phase depletion model based on the precipitate free zone growth kinetics was developed to calculate the β-phase depletion kinetics during isothermal oxidation. This approach, which accounts for the molar volume of the alloy, the interfacial energy of the γ/β interface, and the Al concentration at γ/γ + β boundary, requires the Al concentrations in the β-phase depletion zone as the input rather than the oxidation kinetics at the oxide/coating interface. The calculated β-phase depletion zones derived from the current model were compared with experimental results. It is shown that the calculated β-phase depletion zones using the current model are in reasonable agreement with those obtained experimentally. The constant compositional terms used in the model are likely to cause the discrepancies between the model predictions and experimental results. This analytical approach, which shows a reasonable correlation with experimental results, demonstrates a good reliability in the fast evaluation on lifetime prediction of MCrAlY coatings.

Aberration measurement technique based on an analytical linear model of a through-focus aerial image.

PubMed

Yan, Guanyong; Wang, Xiangzhao; Li, Sikun; Yang, Jishuo; Xu, Dongbo; Erdmann, Andreas

2014-03-10

We propose an in situ aberration measurement technique based on an analytical linear model of through-focus aerial images. The aberrations are retrieved from aerial images of six isolated space patterns, which have the same width but different orientations. The imaging formulas of the space patterns are investigated and simplified, and then an analytical linear relationship between the aerial image intensity distributions and the Zernike coefficients is established. The linear relationship is composed of linear fitting matrices and rotation matrices, which can be calculated numerically in advance and utilized to retrieve Zernike coefficients. Numerical simulations using the lithography simulators PROLITH and Dr.LiTHO demonstrate that the proposed method can measure wavefront aberrations up to Z(37). Experiments on a real lithography tool confirm that our method can monitor lens aberration offset with an accuracy of 0.7 nm.

Preparation and characterization of six calixarene bonded stationary phases for high performance liquid chromatography.

PubMed

Ding, Chenghua; Qu, Kang; Li, Yongbo; Hu, Kai; Liu, Hongxia; Ye, Baoxian; Wu, Yangjie; Zhang, Shusheng

2007-11-02

Six calixarene bonded silica gel stationary phases were prepared and characterized by elemental analysis, infrared spectroscopy and thermal analysis. Their chromatographic performance was investigated by using PAHs, aromatic positional isomers and E- and Z-ethyl 3-(4-acetylphenyl) acrylate isomers as probes. Separation mechanism based on the different interactions between calixarenes and analytes were discussed. The chromatographic behaviors of those analytes on the calixarene columns were influenced by the supramolecular interaction including pi-pi interaction, space steric hindrance and hydrogen bonding interaction between calixarenes and analytes. Notably, the presence of polar groups (-OH, -NO(2) and -NH(2)) in the aromatic isomers could improve their separation selectivity on calixarene phase columns. The results from quantum chemistry calculation using DFT-B3LYP/STO-3G* base group were consistent with the retention behaviors of PHAs on calix[4]arene column.

Analytical Expressions for Thermo-Osmotic Permeability of Clays

NASA Astrophysics Data System (ADS)

Gonçalvès, J.; Ji Yu, C.; Matray, J.-M.; Tremosa, J.

2018-01-01

In this study, a new formulation for the thermo-osmotic permeability of natural pore solutions containing monovalent and divalent cations is proposed. The mathematical formulation proposed here is based on the theoretical framework supporting thermo-osmosis which relies on water structure alteration in the pore space of surface-charged materials caused by solid-fluid electrochemical interactions. The ionic content balancing the surface charge of clay minerals causes a disruption in the hydrogen bond network when more structured water is present at the clay surface. Analytical expressions based on our heuristic model are proposed and compared to the available data for NaCl solutions. It is shown that the introduction of divalent cations reduces the thermo-osmotic permeability by one third compared to the monovalent case. The analytical expressions provided here can be used to advantage for safety calculations in deep underground nuclear waste repositories.

Eigentime identities for on weighted polymer networks

NASA Astrophysics Data System (ADS)

Dai, Meifeng; Tang, Hualong; Zou, Jiahui; He, Di; Sun, Yu; Su, Weiyi

2018-01-01

In this paper, we first analytically calculate the eigenvalues of the transition matrix of a structure with very complex architecture and their multiplicities. We call this structure polymer network. Based on the eigenvalues obtained in the iterative manner, we then calculate the eigentime identity. We highlight two scaling behaviors (logarithmic and linear) for this quantity, strongly depending on the value of the weight factor. Finally, by making use of the obtained eigenvalues, we determine the weighted counting of spanning trees.

Characterization of electrokinetic gating valve in microfluidic channels.

PubMed

Zhang, Guiseng; Du, Wei; Liu, Bi-Feng; Hisamoto, Hideaki; Terabe, Shigeru

2007-02-12

Electrokinetic gating, functioning as a micro-valve, has been widely employed in microfluidic chips for sample injection and flow switch. Investigating its valving performance is fundamentally vital for microfluidics and microfluidics-based chemical analysis. In this paper, electrokinetic gating valve in microchannels was evaluated using optical imaging technique. Microflow profiles at channels junction were examined, revealing that molecular diffusion played a significant role in the valving disable; which could cause analyte leakage in sample injection. Due to diffusion, the analyte crossed the interface of the analyte flow and gating flow, and then formed a cometic tail-like diffusion area at channels junction. From theoretical calculation and some experimental evidences, the size of the area was related to the diffusion coefficient and the velocity of analytes. Additionally, molecular diffusion was also believed to be another reason of sampling bias in gated injection.

Fractional Fourier transform of truncated elliptical Gaussian beams.

PubMed

Du, Xinyue; Zhao, Daomu

2006-12-20

Based on the fact that a hard-edged elliptical aperture can be expanded approximately as a finite sum of complex Gaussian functions in tensor form, an analytical expression for an elliptical Gaussian beam (EGB) truncated by an elliptical aperture and passing through a fractional Fourier transform system is derived by use of vector integration. The approximate analytical results provide more convenience for studying the propagation and transformation of truncated EGBs than the usual way by using the integral formula directly, and the efficiency of numerical calculation is significantly improved.

Thermoelastic analysis of spent fuel and high level radioactive waste repositories in salt. A semi-analytical solution. [JUDITH

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

St. John, C.M.

1977-04-01

An underground repository containing heat generating, High Level Waste or Spent Unreprocessed Fuel may be approximated as a finite number of heat sources distributed across the plane of the repository. The resulting temperature, displacement and stress changes may be calculated using analytical solutions, providing linear thermoelasticity is assumed. This report documents a computer program based on this approach and gives results that form the basis for a comparison between the effects of disposing of High Level Waste and Spent Unreprocessed Fuel.

Atomic oxygen exposure of LDEF experiment trays

NASA Technical Reports Server (NTRS)

Bourassa, R. J.; Gillis, J. R.

1992-01-01

Atomic oxygen exposures were determined analytically for rows, longerons, and end bays of the Long Duration Exposure Facility (LDEF). The calculations are based on an analytical model that accounts for the effects of thermal molecular velocity, atmospheric temperature, number density, spacecraft velocity, incidence angle, and atmospheric rotation on atomic oxygen flux. Results incorporate variations in solar activity, geomagnetic index, and orbital parameters occurring over the 6-year flight of the spacecraft. To facilitate use of the data, both detailed tabulations and summary charts for atomic oxygen fluences are presented.

The hydrogen abstraction reaction O({sup 3}P) + CH{sub 4}: A new analytical potential energy surface based on fit to ab initio calculations

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

González-Lavado, Eloisa; Corchado, Jose C.; Espinosa-Garcia, Joaquin, E-mail: joaquin@unex.es

2014-02-14

Based exclusively on high-level ab initio calculations, a new full-dimensional analytical potential energy surface (PES-2014) for the gas-phase reaction of hydrogen abstraction from methane by an oxygen atom is developed. The ab initio information employed in the fit includes properties (equilibrium geometries, relative energies, and vibrational frequencies) of the reactants, products, saddle point, points on the reaction path, and points on the reaction swath, taking especial caution respecting the location and characterization of the intermediate complexes in the entrance and exit channels. By comparing with the reference results we show that the resulting PES-2014 reproduces reasonably well the whole setmore » of ab initio data used in the fitting, obtained at the CCSD(T) = FULL/aug-cc-pVQZ//CCSD(T) = FC/cc-pVTZ single point level, which represents a severe test of the new surface. As a first application, on this analytical surface we perform an extensive dynamics study using quasi-classical trajectory calculations, comparing the results with recent experimental and theoretical data. The excitation function increases with energy (concave-up) reproducing experimental and theoretical information, although our values are somewhat larger. The OH rotovibrational distribution is cold in agreement with experiment. Finally, our results reproduce experimental backward scattering distribution, associated to a rebound mechanism. These results lend confidence to the accuracy of the new surface, which substantially improves the results obtained with our previous surface (PES-2000) for the same system.« less

Molecular Structures and Momentum Transfer Cross Sections: The Influence of the Analyte Charge Distribution.

PubMed

Young, Meggie N; Bleiholder, Christian

2017-04-01

Structure elucidation by ion mobility spectrometry-mass spectrometry methods is based on the comparison of an experimentally measured momentum transfer cross-section to cross-sections calculated for model structures. Thus, it is imperative that the calculated cross-section must be accurate. However, it is not fully understood how important it is to accurately model the charge distribution of an analyte ion when calculating momentum transfer cross-sections. Here, we calculate and compare momentum transfer cross-sections for carbon clusters that differ in mass, charge state, and mode of charge distribution, and vary temperature and polarizability of the buffer gas. Our data indicate that the detailed distribution of the ion charge density is intimately linked to the contribution of glancing collisions to the momentum transfer cross-section. The data suggest that analyte ions with molecular mass ~3 kDa or momentum transfer cross-section 400-500 Å 2 would be significantly influenced by the charge distribution in nitrogen buffer gas. Our data further suggest that accurate structure elucidation on the basis of IMS-MS data measured in nitrogen buffer gas must account for the molecular charge distribution even for systems as large as C 960 (~12 kDa) when localized charges are present and/or measurements are conducted under cryogenic temperatures. Finally, our data underscore that accurate structure elucidation is unlikely if ion mobility data recorded in one buffer gas is converted into other buffer gases when electronic properties of the buffer gases differ. Graphical Abstract ᅟ.

Description and application of capture zone delineation for a wellfield at Hilton Head Island, South Carolina

USGS Publications Warehouse

Landmeyer, J.E.

1994-01-01

Ground-water capture zone boundaries for individual pumped wells in a confined aquffer were delineated by using groundwater models. Both analytical and numerical (semi-analytical) models that more accurately represent the $round-water-flow system were used. All models delineated 2-dimensional boundaries (capture zones) that represent the areal extent of groundwater contribution to a pumped well. The resultant capture zones were evaluated on the basis of the ability of each model to realistically rapresent the part of the ground-water-flow system that contributed water to the pumped wells. Analytical models used were based on a fixed radius approach, and induded; an arbitrary radius model, a calculated fixed radius model based on the volumetric-flow equation with a time-of-travel criterion, and a calculated fixed radius model derived from modification of the Theis model with a drawdown criterion. Numerical models used induded the 2-dimensional, finite-difference models RESSQC and MWCAP. The arbitrary radius and Theis analytical models delineated capture zone boundaries that compared least favorably with capture zones delineated using the volumetric-flow analytical model and both numerical models. The numerical models produced more hydrologically reasonable capture zones (that were oriented parallel to the regional flow direction) than the volumetric-flow equation. The RESSQC numerical model computed more hydrologically realistic capture zones than the MWCAP numerical model by accounting for changes in the shape of capture zones caused by multiple-well interference. The capture zone boundaries generated by using both analytical and numerical models indicated that the curnmtly used 100-foot radius of protection around a wellhead in South Carolina is an underestimate of the extent of ground-water capture for pumped wetis in this particular wellfield in the Upper Floridan aquifer. The arbitrary fixed radius of 100 feet was shown to underestimate the upgradient contribution of ground-water flow to a pumped well.

Numerical studies of the Bethe-Salpeter equation for a two-fermion bound state

NASA Astrophysics Data System (ADS)

de Paula, W.; Frederico, T.; Salmè, G.; Viviani, M.

2018-03-01

Some recent advances on the solution of the Bethe-Salpeter equation (BSE) for a two-fermion bound system directly in Minkowski space are presented. The calculations are based on the expression of the Bethe-Salpeter amplitude in terms of the so-called Nakanishi integral representation and on the light-front projection (i.e. the integration of the light-front variable k - = k 0 - k 3). The latter technique allows for the analytically exact treatment of the singularities plaguing the two-fermion BSE in Minkowski space. The good agreement observed between our results and those obtained using other existing numerical methods, based on both Minkowski and Euclidean space techniques, fully corroborate our analytical treatment.

Collector modulation in high-voltage bipolar transistor in the saturation mode: Analytical approach

NASA Astrophysics Data System (ADS)

Dmitriev, A. P.; Gert, A. V.; Levinshtein, M. E.; Yuferev, V. S.

2018-04-01

A simple analytical model is developed, capable of replacing the numerical solution of a system of nonlinear partial differential equations by solving a simple algebraic equation when analyzing the collector resistance modulation of a bipolar transistor in the saturation mode. In this approach, the leakage of the base current into the emitter and the recombination of non-equilibrium carriers in the base are taken into account. The data obtained are in good agreement with the results of numerical calculations and make it possible to describe both the motion of the front of the minority carriers and the steady state distribution of minority carriers across the collector in the saturation mode.

Original analytic solution of a half-bridge modelled as a statically indeterminate system

NASA Astrophysics Data System (ADS)

Oanta, Emil M.; Panait, Cornel; Raicu, Alexandra; Barhalescu, Mihaela

2016-12-01

The paper presents an original computer based analytical model of a half-bridge belonging to a circular settling tank. The primary unknown is computed using the force method, the coefficients of the canonical equation being calculated using either the discretization of the bending moment diagram in trapezoids, or using the relations specific to the polygons. A second algorithm based on the method of initial parameters is also presented. Analyzing the new solution we came to the conclusion that most of the computer code developed for other model may be reused. The results are useful to evaluate the behavior of the structure and to compare with the results of the finite element models.

Exact analytical modeling of magnetic vector potential in surface inset permanent magnet DC machines considering magnet segmentation

NASA Astrophysics Data System (ADS)

Jabbari, Ali

2018-01-01

Surface inset permanent magnet DC machine can be used as an alternative in automation systems due to their high efficiency and robustness. Magnet segmentation is a common technique in order to mitigate pulsating torque components in permanent magnet machines. An accurate computation of air-gap magnetic field distribution is necessary in order to calculate machine performance. An exact analytical method for magnetic vector potential calculation in surface inset permanent magnet machines considering magnet segmentation has been proposed in this paper. The analytical method is based on the resolution of Laplace and Poisson equations as well as Maxwell equation in polar coordinate by using sub-domain method. One of the main contributions of the paper is to derive an expression for the magnetic vector potential in the segmented PM region by using hyperbolic functions. The developed method is applied on the performance computation of two prototype surface inset magnet segmented motors with open circuit and on load conditions. The results of these models are validated through FEM method.

An Analysis of the Atmospheric Trajectories of the Famous Meteorite Producing Fireballs

NASA Astrophysics Data System (ADS)

Gritsevich, M. I.

2010-08-01

In the present study the modern analytical model of the atmospheric entry (Gritsevich, 2007) is applied to well-known real impacts. These are Pribram, Lost City, Innisfree, and Neuschwanstein meteorite falls. For each of the events preatmospheric mass is calculated using the data of actual observations, by selecting the parameters describing deceleration and ablation of fireballs along the luminous segment of the trajectory. Mathematical model is based on the best fitting of the observational data by the analytical solution of the equations of meteor physics. Other estimations of preatmospheric mass for Pribram, Lost City, Innisfree, and Neuschwanstein fireballs are also presented. The majority of them considerably differs from each other. The greater difference is appreciable between the estimations received by dynamic and photometric methods. In the paper (Ceplecha, ReVelle, 2005) the mixed approach is presented. However, the found terminal mass has been accepted by authors (Ceplecha, ReVelle, 2005) as the given condition. When this study was prepared, the terminal mass has been calculated analytically. And it is exceptionally important, that results have appeared quite close to their real values.

Theory and observations of upward field-aligned currents at the magnetopause boundary layer.

PubMed

Wing, Simon; Johnson, Jay R

2015-11-16

The dependence of the upward field-aligned current density ( J ‖ ) at the dayside magnetopause boundary layer is well described by a simple analytic model based on a velocity shear generator. A previous observational survey confirmed that the scaling properties predicted by the analytical model are applicable between 11 and 17 MLT. We utilize the analytic model to predict field-aligned currents using solar wind and ionospheric parameters and compare with direct observations. The calculated and observed parallel currents are in excellent agreement, suggesting that the model may be useful to infer boundary layer structures. However, near noon, where velocity shear is small, the kinetic pressure gradients and thermal currents, which are not included in the model, could make a small but significant contribution to J ‖ . Excluding data from noon, our least squares fit returns log( J ‖,max_cal ) = (0.96 ± 0.04) log( J ‖_obs ) + (0.03 ± 0.01) where J ‖,max_cal = calculated J ‖,max and J ‖_obs = observed J ‖ .

Nuclear magnetic resonance signal dynamics of liquids in the presence of distant dipolar fields, revisited

PubMed Central

Barros, Wilson; Gochberg, Daniel F.; Gore, John C.

2009-01-01

The description of the nuclear magnetic resonance magnetization dynamics in the presence of long-range dipolar interactions, which is based upon approximate solutions of Bloch–Torrey equations including the effect of a distant dipolar field, has been revisited. New experiments show that approximate analytic solutions have a broader regime of validity as well as dependencies on pulse-sequence parameters that seem to have been overlooked. In order to explain these experimental results, we developed a new method consisting of calculating the magnetization via an iterative formalism where both diffusion and distant dipolar field contributions are treated as integral operators incorporated into the Bloch–Torrey equations. The solution can be organized as a perturbative series, whereby access to higher order terms allows one to set better boundaries on validity regimes for analytic first-order approximations. Finally, the method legitimizes the use of simple analytic first-order approximations under less demanding experimental conditions, it predicts new pulse-sequence parameter dependencies for the range of validity, and clarifies weak points in previous calculations. PMID:19425789

Variation principle in calculating the flow of a two-phase mixture in the pipes of the cooling systems in high-rise buildings

NASA Astrophysics Data System (ADS)

Aksenov, Andrey; Malysheva, Anna

2018-03-01

The analytical solution of one of the urgent problems of modern hydromechanics and heat engineering about the distribution of gas and liquid phases along the channel cross-section, the thickness of the annular layer and their connection with the mass content of the gas phase in the gas-liquid flow is given in the paper.The analytical method is based on the fundamental laws of theoretical mechanics and thermophysics on the minimum of energy dissipation and the minimum rate of increase in the system entropy, which determine the stability of stationary states and processes. Obtained dependencies disclose the physical laws of the motion of two-phase media and can be used in hydraulic calculations during the design and operation of refrigeration and air conditioning systems.

Calculation of K-shell fluorescence yields for low-Z elements

NASA Astrophysics Data System (ADS)

Nekkab, M.; Kahoul, A.; Deghfel, B.; Aylikci, N. Küp; Aylikçi, V.

2015-03-01

The analytical methods based on X-ray fluorescence are advantageous for practical applications in a variety of fields including atomic physics, X-ray fluorescence surface chemical analysis and medical research and so the accurate fluorescence yields (ωK) are required for these applications. In this contribution we report a new parameters for calculation of K-shell fluorescence yields (ωK) of elements in the range of 11≤Z≤30. The experimental data are interpolated by using the famous analytical function (ωk/(1 -ωk)) 1 /q (were q=3, 3.5 and 4) vs Z to deduce the empirical K-shell fluorescence yields. A comparison is made between the results of the procedures followed here and those theoretical and other semi-empirical fluorescence yield values. Reasonable agreement was typically obtained between our result and other works.

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

Jevicki, Antal; Suzuki, Kenta

We continue the study of the Sachdev-Ye-Kitaev model in the Large N limit. Following our formulation in terms of bi-local collective fields with dynamical reparametrization symmetry, we perform perturbative calculations around the conformal IR point. As a result, these are based on an ε expansion which allows for analytical evaluation of correlators and finite temperature quantities.

The Rotating Morse-Pekeris Oscillator Revisited

ERIC Educational Resources Information Center

Zuniga, Jose; Bastida, Adolfo; Requena, Alberto

2008-01-01

The Morse-Pekeris oscillator model for the calculation of the vibration-rotation energy levels of diatomic molecules is revisited. This model is based on the realization of a second-order exponential expansion of the centrifugal term about the minimum of the vibrational Morse oscillator and the subsequent analytical resolution of the resulting…

Multiple Contact Dates and SARS Incubation Periods

PubMed Central

2004-01-01

Many severe acute respiratory syndrome (SARS) patients have multiple possible incubation periods due to multiple contact dates. Multiple contact dates cannot be used in standard statistical analytic techniques, however. I present a simple spreadsheet-based method that uses multiple contact dates to calculate the possible incubation periods of SARS. PMID:15030684

Phonon dispersion on Ag (100) surface: A modified analytic embedded atom method study

NASA Astrophysics Data System (ADS)

Xiao-Jun, Zhang; Chang-Le, Chen

2016-01-01

Within the harmonic approximation, the analytic expression of the dynamical matrix is derived based on the modified analytic embedded atom method (MAEAM) and the dynamics theory of surface lattice. The surface phonon dispersions along three major symmetry directions , and X¯M¯ are calculated for the clean Ag (100) surface by using our derived formulas. We then discuss the polarization and localization of surface modes at points X¯ and M¯ by plotting the squared polarization vectors as a function of the layer index. The phonon frequencies of the surface modes calculated by MAEAM are compared with the available experimental and other theoretical data. It is found that the present results are generally in agreement with the referenced experimental or theoretical results, with a maximum deviation of 10.4%. The agreement shows that the modified analytic embedded atom method is a reasonable many-body potential model to quickly describe the surface lattice vibration. It also lays a significant foundation for studying the surface lattice vibration in other metals. Project supported by the National Natural Science Foundation of China (Grant Nos. 61471301 and 61078057), the Scientific Research Program Funded by Shaanxi Provincial Education Department, China (Grant No. 14JK1301), and the Specialized Research Fund for the Doctoral Program of Higher Education, China (Grant No. 20126102110045).

Derivation of a closed form analytical expression for fluorescence recovery after photo bleaching in the case of continuous bleaching during read out

NASA Astrophysics Data System (ADS)

Endress, E.; Weigelt, S.; Reents, G.; Bayerl, T. M.

2005-01-01

Measurements of very slow diffusive processes in membranes, like the diffusion of integral membrane proteins, by fluorescence recovery after photo bleaching (FRAP) are hampered by bleaching of the probe during the read out of the fluorescence recovery. In the limit of long observation time (very slow diffusion as in the case of large membrane proteins), this bleaching may cause errors to the recovery function and thus provides error-prone diffusion coefficients. In this work we present a new approach to a two-dimensional closed form analytical solution of the reaction-diffusion equation, based on the addition of a dissipative term to the conventional diffusion equation. The calculation was done assuming (i) a Gaussian laser beam profile for bleaching the spot and (ii) that the fluorescence intensity profile emerging from the spot can be approximated by a two-dimensional Gaussian. The detection scheme derived from the analytical solution allows for diffusion measurements without the constraint of observation bleaching. Recovery curves of experimental FRAP data obtained under non-negligible read-out bleaching for native membranes (rabbit endoplasmic reticulum) on a planar solid support showed excellent agreement with the analytical solution and allowed the calculation of the lipid diffusion coefficient.

Analytic first derivatives for a spin-adapted open-shell coupled cluster theory: Evaluation of first-order electrical properties

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

Datta, Dipayan, E-mail: datta@uni-mainz.de; Gauss, Jürgen, E-mail: gauss@uni-mainz.de

2014-09-14

An analytic scheme is presented for the evaluation of first derivatives of the energy for a unitary group based spin-adapted coupled cluster (CC) theory, namely, the combinatoric open-shell CC (COSCC) approach within the singles and doubles approximation. The widely used Lagrange multiplier approach is employed for the derivation of an analytical expression for the first derivative of the energy, which in combination with the well-established density-matrix formulation, is used for the computation of first-order electrical properties. Derivations of the spin-adapted lambda equations for determining the Lagrange multipliers and the expressions for the spin-free effective density matrices for the COSCC approachmore » are presented. Orbital-relaxation effects due to the electric-field perturbation are treated via the Z-vector technique. We present calculations of the dipole moments for a number of doublet radicals in their ground states using restricted open-shell Hartree-Fock (ROHF) and quasi-restricted HF (QRHF) orbitals in order to demonstrate the applicability of our analytic scheme for computing energy derivatives. We also report calculations of the chlorine electric-field gradients and nuclear quadrupole-coupling constants for the CCl, CH{sub 2}Cl, ClO{sub 2}, and SiCl radicals.« less

Analytical description of generation of the residual current density in the plasma produced by a few-cycle laser pulse

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

Silaev, A. A., E-mail: silaev@appl.sci-nnov.ru; Vvedenskii, N. V., E-mail: vved@appl.sci-nnov.ru; University of Nizhny Novgorod, Nizhny Novgorod 603950

2015-05-15

When a gas is ionized by a few-cycle laser pulse, some residual current density (RCD) of free electrons remains in the produced plasma after the passage of the laser pulse. This quasi-dc RCD is an initial impetus to plasma polarization and excitation of the plasma oscillations which can radiate terahertz (THz) waves. In this work, the analytical model for calculation of RCD excited by a few-cycle laser pulse is developed for the first time. The dependences of the RCD on the carrier-envelope phase (CEP), wavelength, duration, and intensity of the laser pulse are derived. It is shown that maximum RCDmore » corresponding to optimal CEP increases with the laser pulse wavelength, which indicates the prospects of using mid-infrared few-cycle laser pulses in the schemes of generation of high-power THz pulses. Analytical formulas for optimal pulse intensity and maximum efficiency of excitation of the RCD are obtained. Basing on numerical solution of the 3D time-dependent Schrödinger equation for hydrogen atoms, RCD dependence on CEP is calculated in a wide range of wavelengths. High accuracy of analytical formulas is demonstrated at the laser pulse parameters which correspond to the tunneling regime of ionization.« less

Using radiative energy losses to constrain the magnetization and magnetic reconnection rate at the base of black hole jets

NASA Astrophysics Data System (ADS)

Potter, William J.

2017-02-01

We calculate the severe radiative energy losses which occur at the base of black hole jets using a relativistic fluid jet model, including in situ acceleration of non-thermal leptons by magnetic reconnection. Our results demonstrate that including a self-consistent treatment of radiative energy losses is necessary to perform accurate magnetohydrodynamic simulations of powerful jets and that jet spectra calculated via post-processing are liable to vastly overestimate the amount of non-thermal emission. If no more than 95 per cent of the initial total jet power is radiated away by the plasma travels as it travels along the length of the jet, we can place a lower bound on the magnetization of the jet plasma at the base of the jet. For typical powerful jets, we find that the plasma at the jet base is required to be highly magnetized, with at least 10 000 times more energy contained in magnetic fields than in non-thermal leptons. Using a simple power-law model of magnetic reconnection, motivated by simulations of collisionless reconnection, we determine the allowed range of the large-scale average reconnection rate along the jet, by restricting the total radiative energy losses incurred and the distance at which the jet first comes into equipartition. We calculate analytic expressions for the cumulative radiative energy losses due to synchrotron and inverse-Compton emission along jets, and derive analytic formulae for the constraint on the initial magnetization.

Analytical estimation of laser phase noise induced BER floor in coherent receiver with digital signal processing.

PubMed

Vanin, Evgeny; Jacobsen, Gunnar

2010-03-01

The Bit-Error-Ratio (BER) floor caused by the laser phase noise in the optical fiber communication system with differential quadrature phase shift keying (DQPSK) and coherent detection followed by digital signal processing (DSP) is analytically evaluated. An in-phase and quadrature (I&Q) receiver with a carrier phase recovery using DSP is considered. The carrier phase recovery is based on a phase estimation of a finite sum (block) of the signal samples raised to the power of four and the phase unwrapping at transitions between blocks. It is demonstrated that errors generated at block transitions cause the dominating contribution to the system BER floor when the impact of the additive noise is negligibly small in comparison with the effect of the laser phase noise. Even the BER floor in the case when the phase unwrapping is omitted is analytically derived and applied to emphasize the crucial importance of this signal processing operation. The analytical results are verified by full Monte Carlo simulations. The BER for another type of DQPSK receiver operation, which is based on differential phase detection, is also obtained in the analytical form using the principle of conditional probability. The principle of conditional probability is justified in the case of differential phase detection due to statistical independency of the laser phase noise induced signal phase error and the additive noise contributions. Based on the achieved analytical results the laser linewidth tolerance is calculated for different system cases.

Analytical functions for beta and gamma absorbed fractions of iodine-131 in spherical and ellipsoidal volumes.

PubMed

Mowlavi, Ali Asghar; Fornasier, Maria Rossa; Mirzaei, Mohammd; Bregant, Paola; de Denaro, Mario

2014-10-01

The beta and gamma absorbed fractions in organs and tissues are the important key factors of radionuclide internal dosimetry based on Medical Internal Radiation Dose (MIRD) approach. The aim of this study is to find suitable analytical functions for beta and gamma absorbed fractions in spherical and ellipsoidal volumes with a uniform distribution of iodine-131 radionuclide. MCNPX code has been used to calculate the energy absorption from beta and gamma rays of iodine-131 uniformly distributed inside different ellipsoids and spheres, and then the absorbed fractions have been evaluated. We have found the fit parameters of a suitable analytical function for the beta absorbed fraction, depending on a generalized radius for ellipsoid based on the radius of sphere, and a linear fit function for the gamma absorbed fraction. The analytical functions that we obtained from fitting process in Monte Carlo data can be used for obtaining the absorbed fractions of iodine-131 beta and gamma rays for any volume of the thyroid lobe. Moreover, our results for the spheres are in good agreement with the results of MIRD and other scientific literatures.

Push Force Analysis of Anchor Block of the Oil and Gas Pipeline in a Single-Slope Tunnel Based on the Energy Balance Method

PubMed Central

Yan, Yifei; Zhang, Lisong; Yan, Xiangzhen

2016-01-01

In this paper, a single-slope tunnel pipeline was analysed considering the effects of vertical earth pressure, horizontal soil pressure, inner pressure, thermal expansion force and pipeline—soil friction. The concept of stagnation point for the pipeline was proposed. Considering the deformation compatibility condition of the pipeline elbow, the push force of anchor blocks of a single-slope tunnel pipeline was derived based on an energy method. Then, the theoretical formula for this force is thus generated. Using the analytical equation, the push force of the anchor block of an X80 large-diameter pipeline from the West—East Gas Transmission Project was determined. Meanwhile, to verify the results of the analytical method, and the finite element method, four categories of finite element codes were introduced to calculate the push force, including CAESARII, ANSYS, AutoPIPE and ALGOR. The results show that the analytical results agree well with the numerical results, and the maximum relative error is only 4.1%. Therefore, the results obtained with the analytical method can satisfy engineering requirements. PMID:26963097

Analytical model of cracking due to rebar corrosion expansion in concrete considering the structure internal force

NASA Astrophysics Data System (ADS)

Lin, Xiangyue; Peng, Minli; Lei, Fengming; Tan, Jiangxian; Shi, Huacheng

2017-12-01

Based on the assumptions of uniform corrosion and linear elastic expansion, an analytical model of cracking due to rebar corrosion expansion in concrete was established, which is able to consider the structure internal force. And then, by means of the complex variable function theory and series expansion technology established by Muskhelishvili, the corresponding stress component functions of concrete around the reinforcement were obtained. Also, a comparative analysis was conducted between the numerical simulation model and present model in this paper. The results show that the calculation results of both methods were consistent with each other, and the numerical deviation was less than 10%, proving that the analytical model established in this paper is reliable.

Ultrafast Saturation of Electronic-Resonance-Enhanced Coherent Anti-Stokes Raman Scattering and Comparison for Pulse Durations in the Nanosecond to Femtosecond Regime

DTIC Science & Technology

2016-02-05

electronic-resonance-enhanced CARS (ERE- CARS ) configuration is calculated. We demonstrate that while underdamping condition is a suffi- cient condition for...saturation of ERE- CARS with the long-pulse excitations, a transient-gain must be achieved to saturate ERE- CARS signal for ultrafast probe regime. We...ultrafast ERE- CARS . From a simplified analytical solution and a detailed numerical calculation based on density-matrix equations, the saturation threshold

Solutions of the heat conduction equation in multilayers for photothermal deflection experiments

NASA Technical Reports Server (NTRS)

Mcgahan, William A.; Cole, K. D.

1992-01-01

Analytical expressions for temperature and laser beam deflection in multilayer medium is derived using Green function techniques. The approach is based on calculation of the normal component of heat fluxes across the boundaries, from which either the beam deflections or the temperature anywhere in space can be found. A general expression for the measured signals for the case of four-quadrant detection is also presented and compared with previous calculations of detector response for finite probe beams.

Calculation of Sensitivity Derivatives in an MDAO Framework

NASA Technical Reports Server (NTRS)

Moore, Kenneth T.

2012-01-01

During gradient-based optimization of a system, it is necessary to generate the derivatives of each objective and constraint with respect to each design parameter. If the system is multidisciplinary, it may consist of a set of smaller "components" with some arbitrary data interconnection and process work ow. Analytical derivatives in these components can be used to improve the speed and accuracy of the derivative calculation over a purely numerical calculation; however, a multidisciplinary system may include both components for which derivatives are available and components for which they are not. Three methods to calculate the sensitivity of a mixed multidisciplinary system are presented: the finite difference method, where the derivatives are calculated numerically; the chain rule method, where the derivatives are successively cascaded along the system's network graph; and the analytic method, where the derivatives come from the solution of a linear system of equations. Some improvements to these methods, to accommodate mixed multidisciplinary systems, are also presented; in particular, a new method is introduced to allow existing derivatives to be used inside of finite difference. All three methods are implemented and demonstrated in the open-source MDAO framework OpenMDAO. It was found that there are advantages to each of them depending on the system being solved.

Analytical probabilistic modeling of RBE-weighted dose for ion therapy.

PubMed

Wieser, H P; Hennig, P; Wahl, N; Bangert, M

2017-11-10

Particle therapy is especially prone to uncertainties. This issue is usually addressed with uncertainty quantification and minimization techniques based on scenario sampling. For proton therapy, however, it was recently shown that it is also possible to use closed-form computations based on analytical probabilistic modeling (APM) for this purpose. APM yields unique features compared to sampling-based approaches, motivating further research in this context. This paper demonstrates the application of APM for intensity-modulated carbon ion therapy to quantify the influence of setup and range uncertainties on the RBE-weighted dose. In particular, we derive analytical forms for the nonlinear computations of the expectation value and variance of the RBE-weighted dose by propagating linearly correlated Gaussian input uncertainties through a pencil beam dose calculation algorithm. Both exact and approximation formulas are presented for the expectation value and variance of the RBE-weighted dose and are subsequently studied in-depth for a one-dimensional carbon ion spread-out Bragg peak. With V and B being the number of voxels and pencil beams, respectively, the proposed approximations induce only a marginal loss of accuracy while lowering the computational complexity from order [Formula: see text] to [Formula: see text] for the expectation value and from [Formula: see text] to [Formula: see text] for the variance of the RBE-weighted dose. Moreover, we evaluated the approximated calculation of the expectation value and standard deviation of the RBE-weighted dose in combination with a probabilistic effect-based optimization on three patient cases considering carbon ions as radiation modality against sampled references. The resulting global γ-pass rates (2 mm,2%) are [Formula: see text]99.15% for the expectation value and [Formula: see text]94.95% for the standard deviation of the RBE-weighted dose, respectively. We applied the derived analytical model to carbon ion treatment planning, although the concept is in general applicable to other ion species considering a variable RBE.

Analytical probabilistic modeling of RBE-weighted dose for ion therapy

NASA Astrophysics Data System (ADS)

Wieser, H. P.; Hennig, P.; Wahl, N.; Bangert, M.

2017-12-01

Particle therapy is especially prone to uncertainties. This issue is usually addressed with uncertainty quantification and minimization techniques based on scenario sampling. For proton therapy, however, it was recently shown that it is also possible to use closed-form computations based on analytical probabilistic modeling (APM) for this purpose. APM yields unique features compared to sampling-based approaches, motivating further research in this context. This paper demonstrates the application of APM for intensity-modulated carbon ion therapy to quantify the influence of setup and range uncertainties on the RBE-weighted dose. In particular, we derive analytical forms for the nonlinear computations of the expectation value and variance of the RBE-weighted dose by propagating linearly correlated Gaussian input uncertainties through a pencil beam dose calculation algorithm. Both exact and approximation formulas are presented for the expectation value and variance of the RBE-weighted dose and are subsequently studied in-depth for a one-dimensional carbon ion spread-out Bragg peak. With V and B being the number of voxels and pencil beams, respectively, the proposed approximations induce only a marginal loss of accuracy while lowering the computational complexity from order O(V × B^2) to O(V × B) for the expectation value and from O(V × B^4) to O(V × B^2) for the variance of the RBE-weighted dose. Moreover, we evaluated the approximated calculation of the expectation value and standard deviation of the RBE-weighted dose in combination with a probabilistic effect-based optimization on three patient cases considering carbon ions as radiation modality against sampled references. The resulting global γ-pass rates (2 mm,2%) are > 99.15% for the expectation value and > 94.95% for the standard deviation of the RBE-weighted dose, respectively. We applied the derived analytical model to carbon ion treatment planning, although the concept is in general applicable to other ion species considering a variable RBE.

SU-E-T-378: Evaluation of An Analytical Model for the Inter-Seed Attenuation Effect in 103-Pd Multi-Seed Implant Brachytherapy

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

Safigholi, H; Soliman, A; Song, W

Purpose: Brachytherapy treatment planning systems based on TG-43 protocol calculate the dose in water and neglects the heterogeneity effect of seeds in multi-seed implant brachytherapy. In this research, the accuracy of a novel analytical model that we propose for the inter-seed attenuation effect (ISA) for 103-Pd seed model is evaluated. Methods: In the analytical model, dose perturbation due to the ISA effect for each seed in an LDR multi-seed implant for 103-Pd is calculated by assuming that the seed of interest is active and the other surrounding seeds are inactive. The cumulative dosimetric effect of all seeds is then summedmore » using the superposition principle. The model is based on pre Monte Carlo (MC) simulated 3D kernels of the dose perturbations caused by the ISA effect. The cumulative ISA effect due to multiple surrounding seeds is obtained by a simple multiplication of the individual ISA effect by each seed, the effect of which is determined by the distance from the seed of interest. This novel algorithm is then compared with full MC water-based simulations (FMCW). Results: The results show that the dose perturbation model we propose is in excellent agreement with the FMCW values for a case with three seeds separated by 1 cm. The average difference of the model and the FMCW simulations was less than 8%±2%. Conclusion: Using the proposed novel analytical ISA effect model, one could expedite the corrections due to the ISA dose perturbation effects during permanent seed 103-Pd brachytherapy planning with minimal increase in time since the model is based on multiplications and superposition. This model can be applied, in principle, to any other brachytherapy seeds. Further work is necessary to validate this model on a more complicated geometry as well.« less

Fast Laplace solver approach to pore-scale permeability

NASA Astrophysics Data System (ADS)

Arns, C. H.; Adler, P. M.

2018-02-01

We introduce a powerful and easily implemented method to calculate the permeability of porous media at the pore scale using an approximation based on the Poiseulle equation to calculate permeability to fluid flow with a Laplace solver. The method consists of calculating the Euclidean distance map of the fluid phase to assign local conductivities and lends itself naturally to the treatment of multiscale problems. We compare with analytical solutions as well as experimental measurements and lattice Boltzmann calculations of permeability for Fontainebleau sandstone. The solver is significantly more stable than the lattice Boltzmann approach, uses less memory, and is significantly faster. Permeabilities are in excellent agreement over a wide range of porosities.

Static and dynamic structural-sensitivity derivative calculations in the finite-element-based Engineering Analysis Language (EAL) system

NASA Technical Reports Server (NTRS)

Camarda, C. J.; Adelman, H. M.

1984-01-01

The implementation of static and dynamic structural-sensitivity derivative calculations in a general purpose, finite-element computer program denoted the Engineering Analysis Language (EAL) System is described. Derivatives are calculated with respect to structural parameters, specifically, member sectional properties including thicknesses, cross-sectional areas, and moments of inertia. Derivatives are obtained for displacements, stresses, vibration frequencies and mode shapes, and buckling loads and mode shapes. Three methods for calculating derivatives are implemented (analytical, semianalytical, and finite differences), and comparisons of computer time and accuracy are made. Results are presented for four examples: a swept wing, a box beam, a stiffened cylinder with a cutout, and a space radiometer-antenna truss.

An analytical and experimental study of sound propagation and attenuation in variable-area ducts. [reducing aircraft engine noise

NASA Technical Reports Server (NTRS)

Nayfeh, A. H.; Kaiser, J. E.; Marshall, R. L.; Hurst, L. J.

1978-01-01

The performance of sound suppression techniques in ducts that produce refraction effects due to axial velocity gradients was evaluated. A computer code based on the method of multiple scales was used to calculate the influence of axial variations due to slow changes in the cross-sectional area as well as transverse gradients due to the wall boundary layers. An attempt was made to verify the analytical model through direct comparison of experimental and computational results and the analytical determination of the influence of axial gradients on optimum liner properties. However, the analytical studies were unable to examine the influence of non-parallel ducts on the optimum linear conditions. For liner properties not close to optimum, the analytical predictions and the experimental measurements were compared. The circumferential variations of pressure amplitudes and phases at several axial positions were examined in straight and variable-area ducts, hard-wall and lined sections with and without a mean flow. Reasonable agreement between the theoretical and experimental results was obtained.

Stochastic-analytic approach to the calculation of multiply scattered lidar returns

NASA Astrophysics Data System (ADS)

Gillespie, D. T.

1985-08-01

The problem of calculating the nth-order backscattered power of a laser firing short pulses at time zero into an homogeneous cloud with specified scattering and absorption parameters, is discussed. In the problem, backscattered power is measured at any time less than zero by a small receiver colocated with the laser and fitted with a forward looking conical baffle. Theoretical calculations are made on the premise that the laser pulse is composed of propagating photons which are scattered and absorbed by the cloud particles in a probabilistic manner. The effect of polarization was not taken into account in the calculations. An exact formula is derived for backscattered power, based on direct physical arguments together with a rigorous analysis of random variables. It is shown that, for values of n less than or equal to 2, the obtained formula is a well-behaved (3n-4) dimensionless integral. The computational feasibility of the integral formula is demonstrated for a model cloud of isotropically scattering particles. An analytical formula is obtained for a value of n = 2, and a Monte Carlo program was used to obtain numerical results for values of n = 3, . . ., 6.

Efficient method for the calculation of mean extinction. II. Analyticity of the complex extinction efficiency of homogeneous spheroids and finite cylinders.

PubMed

Xing, Z F; Greenberg, J M

1994-08-20

The analyticity of the complex extinction efficiency is examined numerically in the size-parameter domain for homogeneous prolate and oblate spheroids and finite cylinders. The T-matrix code, which is the most efficient program available to date, is employed to calculate the individual particle-extinction efficiencies. Because of its computational limitations in the size-parameter range, a slightly modified Hilbert-transform algorithm is required to establish the analyticity numerically. The findings concerning analyticity that we reported for spheres (Astrophys. J. 399, 164-175, 1992) apply equally to these nonspherical particles.

An Analytical Quantum Model to Calculate Fluorescence Enhancement of a Molecule in Vicinity of a Sub-10 nm Metal Nanoparticle.

PubMed

Bagheri, Zahra; Massudi, Reza

2017-05-01

An analytical quantum model is used to calculate electrical permittivity of a metal nanoparticle located in an adjacent molecule. Different parameters, such as radiative and non-radiative decay rates, quantum yield, electrical field enhancement factor, and fluorescence enhancement are calculated by such a model and they are compared with those obtained by using the classical Drude model. It is observed that using an analytical quantum model presents a higher enhancement factor, up to 30%, as compared to classical model for nanoparticles smaller than 10 nm. Furthermore, the results are in better agreement with those experimentally realized.

Analytical effective tensor for flow-through composites

DOEpatents

Sviercoski, Rosangela De Fatima [Los Alamos, NM

2012-06-19

A machine, method and computer-usable medium for modeling an average flow of a substance through a composite material. Such a modeling includes an analytical calculation of an effective tensor K.sup.a suitable for use with a variety of media. The analytical calculation corresponds to an approximation to the tensor K, and follows by first computing the diagonal values, and then identifying symmetries of the heterogeneity distribution. Additional calculations include determining the center of mass of the heterogeneous cell and its angle according to a defined Cartesian system, and utilizing this angle into a rotation formula to compute the off-diagonal values and determining its sign.

Analytical Model for Estimating the Zenith Angle Dependence of Terrestrial Cosmic Ray Fluxes

PubMed Central

Sato, Tatsuhiko

2016-01-01

A new model called “PHITS-based Analytical Radiation Model in the Atmosphere (PARMA) version 4.0” was developed to facilitate instantaneous estimation of not only omnidirectional but also angular differential energy spectra of cosmic ray fluxes anywhere in Earth’s atmosphere at nearly any given time. It consists of its previous version, PARMA3.0, for calculating the omnidirectional fluxes and several mathematical functions proposed in this study for expressing their zenith-angle dependences. The numerical values of the parameters used in these functions were fitted to reproduce the results of the extensive air shower simulation performed by Particle and Heavy Ion Transport code System (PHITS). The angular distributions of ground-level muons at large zenith angles were specially determined by introducing an optional function developed on the basis of experimental data. The accuracy of PARMA4.0 was closely verified using multiple sets of experimental data obtained under various global conditions. This extension enlarges the model’s applicability to more areas of research, including design of cosmic-ray detectors, muon radiography, soil moisture monitoring, and cosmic-ray shielding calculation. PARMA4.0 is available freely and is easy to use, as implemented in the open-access EXcel-based Program for Calculating Atmospheric Cosmic-ray Spectrum (EXPACS). PMID:27490175

Analytical Model for Estimating the Zenith Angle Dependence of Terrestrial Cosmic Ray Fluxes.

PubMed

Sato, Tatsuhiko

2016-01-01

A new model called "PHITS-based Analytical Radiation Model in the Atmosphere (PARMA) version 4.0" was developed to facilitate instantaneous estimation of not only omnidirectional but also angular differential energy spectra of cosmic ray fluxes anywhere in Earth's atmosphere at nearly any given time. It consists of its previous version, PARMA3.0, for calculating the omnidirectional fluxes and several mathematical functions proposed in this study for expressing their zenith-angle dependences. The numerical values of the parameters used in these functions were fitted to reproduce the results of the extensive air shower simulation performed by Particle and Heavy Ion Transport code System (PHITS). The angular distributions of ground-level muons at large zenith angles were specially determined by introducing an optional function developed on the basis of experimental data. The accuracy of PARMA4.0 was closely verified using multiple sets of experimental data obtained under various global conditions. This extension enlarges the model's applicability to more areas of research, including design of cosmic-ray detectors, muon radiography, soil moisture monitoring, and cosmic-ray shielding calculation. PARMA4.0 is available freely and is easy to use, as implemented in the open-access EXcel-based Program for Calculating Atmospheric Cosmic-ray Spectrum (EXPACS).

DL_MG: A Parallel Multigrid Poisson and Poisson-Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution.

PubMed

Womack, James C; Anton, Lucian; Dziedzic, Jacek; Hasnip, Phil J; Probert, Matt I J; Skylaris, Chris-Kriton

2018-03-13

The solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential-a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the Poisson equation, featuring nonhomogeneous dielectric permittivities, ionic concentrations with nonlinear dependencies, and diverse boundary conditions. The analytic solutions generally used to solve the Poisson equation in vacuum (or with homogeneous permittivity) are not applicable in these circumstances, and numerical methods must be used. In this work, we present DL_MG, a flexible, scalable, and accurate solver library, developed specifically to tackle the challenges of solving the Poisson equation in modern large-scale electronic structure calculations on parallel computers. Our solver is based on the multigrid approach and uses an iterative high-order defect correction method to improve the accuracy of solutions. Using two chemically relevant model systems, we tested the accuracy and computational performance of DL_MG when solving the generalized Poisson and Poisson-Boltzmann equations, demonstrating excellent agreement with analytic solutions and efficient scaling to ∼10 9 unknowns and 100s of CPU cores. We also applied DL_MG in actual large-scale electronic structure calculations, using the ONETEP linear-scaling electronic structure package to study a 2615 atom protein-ligand complex with routinely available computational resources. In these calculations, the overall execution time with DL_MG was not significantly greater than the time required for calculations using a conventional FFT-based solver.

Analytic calculations of hyper-Raman spectra from density functional theory hyperpolarizability gradients

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

Ringholm, Magnus; Ruud, Kenneth; Bast, Radovan

We present the first analytic calculations of the geometrical gradients of the first hyperpolarizability tensors at the density-functional theory (DFT) level. We use the analytically calculated hyperpolarizability gradients to explore the importance of electron correlation effects, as described by DFT, on hyper-Raman spectra. In particular, we calculate the hyper-Raman spectra of the all-trans and 11-cis isomers of retinal at the Hartree-Fock (HF) and density-functional levels of theory, also allowing us to explore the sensitivity of the hyper-Raman spectra on the geometrical characteristics of these structurally related molecules. We show that the HF results, using B3LYP-calculated vibrational frequencies and force fields,more » reproduce the experimental data for all-trans-retinal well, and that electron correlation effects are of minor importance for the hyper-Raman intensities.« less

Longitudinal dielectric function and dispersion relation of electrostatic waves in relativistic plasmas

NASA Astrophysics Data System (ADS)

Touil, B.; Bendib, A.; Bendib-Kalache, K.

2017-02-01

The longitudinal dielectric function is derived analytically from the relativistic Vlasov equation for arbitrary values of the relevant parameters z = m c 2 / T , where m is the rest electron mass, c is the speed of light, and T is the electron temperature in energy units. A new analytical approach based on the Legendre polynomial expansion and continued fractions was used. Analytical expression of the electron distribution function was derived. The real part of the dispersion relation and the damping rate of electron plasma waves are calculated both analytically and numerically in the whole range of the parameter z . The results obtained improve significantly the previous results reported in the literature. For practical purposes, explicit expressions of the real part of the dispersion relation and the damping rate in the range z > 30 and strongly relativistic regime are also proposed.

Numerical and analytical investigation of steel beam subjected to four-point bending

NASA Astrophysics Data System (ADS)

Farida, F. M.; Surahman, A.; Sofwan, A.

2018-03-01

A One type of bending tests is four-point bending test. The aim of this test is to investigate the properties and behavior of materials with structural applications. This study uses numerical and analytical studies. Results from both of these studies help to improve in experimental works. The purpose of this study is to predict steel beam behavior subjected to four-point bending test. This study intension is to analyze flexural beam subjected to four-point bending prior to experimental work. Main results of this research are location of strain gauge and LVDT on steel beam based on numerical study, manual calculation, and analytical study. Analytical study uses linear elasticity theory of solid objects. This study results is position of strain gauge and LVDT. Strain gauge is located between two concentrated loads at the top beam and bottom beam. LVDT is located between two concentrated loads.

Target analyte quantification by isotope dilution LC-MS/MS directly referring to internal standard concentrations--validation for serum cortisol measurement.

PubMed

Maier, Barbara; Vogeser, Michael

2013-04-01

Isotope dilution LC-MS/MS methods used in the clinical laboratory typically involve multi-point external calibration in each analytical series. Our aim was to test the hypothesis that determination of target analyte concentrations directly derived from the relation of the target analyte peak area to the peak area of a corresponding stable isotope labelled internal standard compound [direct isotope dilution analysis (DIDA)] may be not inferior to conventional external calibration with respect to accuracy and reproducibility. Quality control samples and human serum pools were analysed in a comparative validation protocol for cortisol as an exemplary analyte by LC-MS/MS. Accuracy and reproducibility were compared between quantification either involving a six-point external calibration function, or a result calculation merely based on peak area ratios of unlabelled and labelled analyte. Both quantification approaches resulted in similar accuracy and reproducibility. For specified analytes, reliable analyte quantification directly derived from the ratio of peak areas of labelled and unlabelled analyte without the need for a time consuming multi-point calibration series is possible. This DIDA approach is of considerable practical importance for the application of LC-MS/MS in the clinical laboratory where short turnaround times often have high priority.

Dynamics of the surveying gyrocompass

NASA Astrophysics Data System (ADS)

Petrenko, V. E.; Zakharenko, S. A.; Ponomarenko, A. E.

The dynamics of the surveying gyrocompass is investigated analytically for the case of perturbations due to ball bearing imperfections. Approximate analytical expressions are obtained for calculating the natural frequencies of the compass in the presence of parametric perturbations of this kind. An example of natural frequency calculations is presented.

a New Method for Calculating Fractal Dimensions of Porous Media Based on Pore Size Distribution

NASA Astrophysics Data System (ADS)

Xia, Yuxuan; Cai, Jianchao; Wei, Wei; Hu, Xiangyun; Wang, Xin; Ge, Xinmin

Fractal theory has been widely used in petrophysical properties of porous rocks over several decades and determination of fractal dimensions is always the focus of researches and applications by means of fractal-based methods. In this work, a new method for calculating pore space fractal dimension and tortuosity fractal dimension of porous media is derived based on fractal capillary model assumption. The presented work establishes relationship between fractal dimensions and pore size distribution, which can be directly used to calculate the fractal dimensions. The published pore size distribution data for eight sandstone samples are used to calculate the fractal dimensions and simultaneously compared with prediction results from analytical expression. In addition, the proposed fractal dimension method is also tested through Micro-CT images of three sandstone cores, and are compared with fractal dimensions by box-counting algorithm. The test results also prove a self-similar fractal range in sandstone when excluding smaller pores.

Calculations of atomic magnetic nuclear shielding constants based on the two-component normalized elimination of the small component method

NASA Astrophysics Data System (ADS)

Yoshizawa, Terutaka; Zou, Wenli; Cremer, Dieter

2017-04-01

A new method for calculating nuclear magnetic resonance shielding constants of relativistic atoms based on the two-component (2c), spin-orbit coupling including Dirac-exact NESC (Normalized Elimination of the Small Component) approach is developed where each term of the diamagnetic and paramagnetic contribution to the isotropic shielding constant σi s o is expressed in terms of analytical energy derivatives with regard to the magnetic field B and the nuclear magnetic moment 𝝁 . The picture change caused by renormalization of the wave function is correctly described. 2c-NESC/HF (Hartree-Fock) results for the σiso values of 13 atoms with a closed shell ground state reveal a deviation from 4c-DHF (Dirac-HF) values by 0.01%-0.76%. Since the 2-electron part is effectively calculated using a modified screened nuclear shielding approach, the calculation is efficient and based on a series of matrix manipulations scaling with (2M)3 (M: number of basis functions).

Relativistic calculation of correlational energy for a helium-like atom

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

Palchikov, V.G.

This paper presents an analytical method for calculating the firstorder correlational energy from the electron interaction, taking account of lag effects. Explicit analytical expressions are obtained for radial matrix elements. The nonrelativistic limit is investigated. The given method may be used to calculate correlation effects in higher orders of perturbation theory (second and higher orders with respect to 1/z) using the Strum expansion for the Coulomb Green's functions.

A comprehensive analytical model of rotorcraft aerodynamics and dynamics. Part 2: User's manual

NASA Technical Reports Server (NTRS)

Johnson, W.

1980-01-01

The use of a computer program for a comprehensive analytical model of rotorcraft aerodynamics and dynamics is described. The program calculates the loads and motion of helicopter rotors and airframe. First the trim solution is obtained, then the flutter, flight dynamics, and/or transient behavior can be calculated. Either a new job can be initiated or further calculations can be performed for an old job.

Approximate method for calculating a thickwalled cylinder with rigidly clamped ends

NASA Astrophysics Data System (ADS)

Andreev, Vladimir

2018-03-01

Numerous papers dealing with the calculations of cylindrical bodies [1 -8 and others] have shown that analytic and numerical-analytical solutions in both homogeneous and inhomogeneous thick-walled shells can be obtained quite simply, using expansions in Fourier series on trigonometric functions, if the ends are hinged movable (sliding support). It is much more difficult to solve the problem of calculating shells with builtin ends.

Analytical calculation of vibrations of electromagnetic origin in electrical machines

NASA Astrophysics Data System (ADS)

McCloskey, Alex; Arrasate, Xabier; Hernández, Xabier; Gómez, Iratxo; Almandoz, Gaizka

2018-01-01

Electrical motors are widely used and are often required to satisfy comfort specifications. Thus, vibration response estimations are necessary to reach optimum machine designs. This work presents an improved analytical model to calculate vibration response of an electrical machine. The stator and windings are modelled as a double circular cylindrical shell. As the stator is a laminated structure, orthotropic properties are applied to it. The values of those material properties are calculated according to the characteristics of the motor and the known material properties taken from previous works. Therefore, the model proposed takes into account the axial direction, so that length is considered, and also the contribution of windings, which differs from one machine to another. These aspects make the model valuable for a wide range of electrical motor types. In order to validate the analytical calculation, natural frequencies are calculated and compared to those obtained by Finite Element Method (FEM), giving relative errors below 10% for several circumferential and axial mode order combinations. It is also validated the analytical vibration calculation with acceleration measurements in a real machine. The comparison shows good agreement for the proposed model, being the most important frequency components in the same magnitude order. A simplified two dimensional model is also applied and the results obtained are not so satisfactory.

Calculation of Shuttle Base Heating Environments and Comparison with Flight Data

NASA Technical Reports Server (NTRS)

Greenwood, T. F.; Lee, Y. C.; Bender, R. L.; Carter, R. E.

1983-01-01

The techniques, analytical tools, and experimental programs used initially to generate and later to improve and validate the Shuttle base heating design environments are discussed. In general, the measured base heating environments for STS-1 through STS-5 were in good agreement with the preflight predictions. However, some changes were made in the methodology after reviewing the flight data. The flight data is described, preflight predictions are compared with the flight data, and improvements in the prediction methodology based on the data are discussed.

Off-axis Gamma-ray Burst Afterglow Modeling Based on a Two-dimensional Axisymmetric Hydrodynamics Simulation

NASA Astrophysics Data System (ADS)

van Eerten, Hendrik; Zhang, Weiqun; MacFadyen, Andrew

2010-10-01

Starting as highly relativistic collimated jets, gamma-ray burst outflows gradually slow down and become nonrelativistic spherical blast waves. Although detailed analytical solutions describing the afterglow emission received by an on-axis observer during both the early and late phases of the outflow evolution exist, a calculation of the received flux during the intermediate phase and for an off-axis observer requires either a more simplified analytical model or direct numerical simulations of the outflow dynamics. In this paper, we present light curves for off-axis observers covering the long-term evolution of the blast wave, calculated from a high-resolution two-dimensional relativistic hydrodynamics simulation using a synchrotron radiation model. We compare our results to earlier analytical work and calculate the consequence of the observer angle with respect to the jet axis both for the detection of orphan afterglows and for jet break fits to the observational data. We confirm earlier results in the literature finding that only a very small number of local type Ibc supernovae can harbor an orphan afterglow. For off-axis observers, the observable jet break can be delayed up to several weeks, potentially leading to overestimation of the beaming-corrected total energy. In addition we find that, when using our off-axis light curves to create synthetic Swift X-ray data, jet breaks are likely to remain hidden in the data.

Load Carrying Capacity of Metal Dowel Type Connections of Timber Structures

NASA Astrophysics Data System (ADS)

Gocál, Jozef

2014-12-01

This paper deals with the load-carrying capacity calculation of laterally loaded metal dowel type connections according to Eurocode 5. It is based on analytically derived, relatively complicated mathematical relationships, and thus it can be quite laborious for practical use. The aim is to propose a possible simplification of the calculation. Due to quite a great variability of fasteners' types and the connection arrangements, the attention is paid to the most commonly used nailed connections. There was performed quite an extensive parametric study focused on the calculation of load-carrying capacity of the simple shear and double shear plane nail connections, joining two or three timber parts of softwood or hardwood. Based on the study results, in conclusion there are presented simplifying recommendations for practical design.

An analytical method to compute comet cloud formation efficiency and its application

NASA Astrophysics Data System (ADS)

Brasser, Ramon; Duncan, Martin J.

2008-01-01

A quick analytical method is presented for calculating comet cloud formation efficiency in the case of a single planet or multiple-planet system for planets that are not too eccentric ( e p ≲ 0.3). A method to calculate the fraction of comets that stay under the control of each planet is also presented, as well as a way to determine the efficiency in different star cluster environments. The location of the planet(s) in mass-semi-major axis space to form a comet cloud is constrained based on the conditions developed by Tremaine (1993) together with estimates of the likelyhood of passing comets between planets; and, in the case of a single, eccentric planet, the additional constraint that it is, by itself, able to accelerate material to relative encounter velocity U ~ 0.4 within the age of the stellar system without sweeping up the majority of the material beforehand. For a single planet, it turns out the efficiency is mainly a function of planetary mass and semi-major axis of the planet and density of the stellar environment. The theory has been applied to some extrasolar systems and compared to numerical simulations for both these systems and the Solar System, as well as a diffusion scheme based on the energy kick distribution of Everhart (Astron J 73:1039 1052, 1968). The analytic results are in good agreement with the simulations.

A Detailed Derivation of Gaussian Orbital-Based Matrix Elements in Electron Structure Calculations

ERIC Educational Resources Information Center

Petersson, T.; Hellsing, B.

2010-01-01

A detailed derivation of analytic solutions is presented for overlap, kinetic, nuclear attraction and electron repulsion integrals involving Cartesian Gaussian-type orbitals. It is demonstrated how s-type orbitals can be used to evaluate integrals with higher angular momentum via the properties of Hermite polynomials and differentiation with…

Eddy current loss analysis of open-slot fault-tolerant permanent-magnet machines based on conformal mapping method

NASA Astrophysics Data System (ADS)

Ji, Jinghua; Luo, Jianhua; Lei, Qian; Bian, Fangfang

2017-05-01

This paper proposed an analytical method, based on conformal mapping (CM) method, for the accurate evaluation of magnetic field and eddy current (EC) loss in fault-tolerant permanent-magnet (FTPM) machines. The aim of modulation function, applied in CM method, is to change the open-slot structure into fully closed-slot structure, whose air-gap flux density is easy to calculate analytically. Therefore, with the help of Matlab Schwarz-Christoffel (SC) Toolbox, both the magnetic flux density and EC density of FTPM machine are obtained accurately. Finally, time-stepped transient finite-element method (FEM) is used to verify the theoretical analysis, showing that the proposed method is able to predict the magnetic flux density and EC loss precisely.

Accurate quantification of PGE2 in the polyposis in rat colon (Pirc) model by surrogate analyte-based UPLC-MS/MS.

PubMed

Yun, Changhong; Dashwood, Wan-Mohaiza; Kwong, Lawrence N; Gao, Song; Yin, Taijun; Ling, Qinglan; Singh, Rashim; Dashwood, Roderick H; Hu, Ming

2018-01-30

An accurate and reliable UPLC-MS/MS method is reported for the quantification of endogenous Prostaglandin E2 (PGE 2 ) in rat colonic mucosa and polyps. This method adopted the "surrogate analyte plus authentic bio-matrix" approach, using two different stable isotopic labeled analogs - PGE 2 -d9 as the surrogate analyte and PGE 2 -d4 as the internal standard. A quantitative standard curve was constructed with the surrogate analyte in colonic mucosa homogenate, and the method was successfully validated with the authentic bio-matrix. Concentrations of endogenous PGE 2 in both normal and inflammatory tissue homogenates were back-calculated based on the regression equation. Because of no endogenous interference on the surrogate analyte determination, the specificity was particularly good. By using authentic bio-matrix for validation, the matrix effect and exaction recovery are identically same for the quantitative standard curve and actual samples - this notably increased the assay accuracy. The method is easy, fast, robust and reliable for colon PGE 2 determination. This "surrogate analyte" approach was applied to measure the Pirc (an Apc-mutant rat kindred that models human FAP) mucosa and polyps PGE 2 , one of the strong biomarkers of colorectal cancer. A similar concept could be applied to endogenous biomarkers in other tissues. Copyright © 2017 Elsevier B.V. All rights reserved.

System parameter identification from projection of inverse analysis

NASA Astrophysics Data System (ADS)

Liu, K.; Law, S. S.; Zhu, X. Q.

2017-05-01

The output of a system due to a change of its parameters is often approximated with the sensitivity matrix from the first order Taylor series. The system output can be measured in practice, but the perturbation in the system parameters is usually not available. Inverse sensitivity analysis can be adopted to estimate the unknown system parameter perturbation from the difference between the observation output data and corresponding analytical output data calculated from the original system model. The inverse sensitivity analysis is re-visited in this paper with improvements based on the Principal Component Analysis on the analytical data calculated from the known system model. The identification equation is projected into a subspace of principal components of the system output, and the sensitivity of the inverse analysis is improved with an iterative model updating procedure. The proposed method is numerical validated with a planar truss structure and dynamic experiments with a seven-storey planar steel frame. Results show that it is robust to measurement noise, and the location and extent of stiffness perturbation can be identified with better accuracy compared with the conventional response sensitivity-based method.

Using sequential self-calibration method to identify conductivity distribution: Conditioning on tracer test data

USGS Publications Warehouse

Hu, B.X.; He, C.

2008-01-01

An iterative inverse method, the sequential self-calibration method, is developed for mapping spatial distribution of a hydraulic conductivity field by conditioning on nonreactive tracer breakthrough curves. A streamline-based, semi-analytical simulator is adopted to simulate solute transport in a heterogeneous aquifer. The simulation is used as the forward modeling step. In this study, the hydraulic conductivity is assumed to be a deterministic or random variable. Within the framework of the streamline-based simulator, the efficient semi-analytical method is used to calculate sensitivity coefficients of the solute concentration with respect to the hydraulic conductivity variation. The calculated sensitivities account for spatial correlations between the solute concentration and parameters. The performance of the inverse method is assessed by two synthetic tracer tests conducted in an aquifer with a distinct spatial pattern of heterogeneity. The study results indicate that the developed iterative inverse method is able to identify and reproduce the large-scale heterogeneity pattern of the aquifer given appropriate observation wells in these synthetic cases. ?? International Association for Mathematical Geology 2008.

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

Meeks, Kelsey; Pantoya, Michelle L.; Green, Micah

For dispersions containing a single type of particle, it has been observed that the onset of percolation coincides with a critical value of volume fraction. When the volume fraction is calculated based on excluded volume, this critical percolation threshold is nearly invariant to particle shape. The critical threshold has been calculated to high precision for simple geometries using Monte Carlo simulations, but this method is slow at best, and infeasible for complex geometries. This article explores an analytical approach to the prediction of percolation threshold in polydisperse mixtures. Specifically, this paper suggests an extension of the concept of excluded volume,more » and applies that extension to the 2D binary disk system. The simple analytical expression obtained is compared to Monte Carlo results from the literature. In conclusion, the result may be computed extremely rapidly and matches key parameters closely enough to be useful for composite material design.« less

Calculation of cogging force in a novel slotted linear tubular brushless permanent magnet motor

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

Zhu, Z.Q.; Hor, P.J.; Howe, D.

1997-09-01

There is an increasing requirement for controlled linear motion over short and long strokes, in the factory automation and packaging industries, for example. Linear brushless PM motors could offer significant advantages over conventional actuation technologies, such as motor driven cams and linkages and pneumatic rams--in terms of efficiency, operating bandwidth, speed and thrust control, stroke and positional accuracy, and indeed over other linear motor technologies, such as induction motors. Here, a finite element/analytical based technique for the prediction of cogging force in a novel topology of slotted linear brushless permanent magnet motor has been developed and validated. The various forcemore » components, which influence cogging are pre-calculated by the finite element analysis of some basic magnetic structures, facilitate the analytical synthesis of the resultant cogging force. The technique can be used to aid design for the minimization of cogging.« less

Theoretical optimum of implant positional index design.

PubMed

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

2009-08-01

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

Enhancement of Raman scattering in dielectric nanostructures with electric and magnetic Mie resonances

NASA Astrophysics Data System (ADS)

Frizyuk, Kristina; Hasan, Mehedi; Krasnok, Alex; Alú, Andrea; Petrov, Mihail

2018-02-01

Resonantly enhanced Raman scattering in dielectric nanostructures has been recently proven to be an efficient tool for nanothermometry and for the experimental determination of their mode composition. In this paper we develop a rigorous analytical theory based on the Green's function approach to calculate the Raman emission from crystalline high-index dielectric nanoparticles. As an example, we consider silicon nanoparticles which have a strong Raman response due to active optical phonon modes. We relate enhancement of Raman signal emission to the Purcell effect due to the excitation of Mie modes inside the nanoparticles. We also employ our numerical approach to calculate inelastic Raman emission in more sophisticated geometries, which do not allow a straightforward analytical form of the Green's function. The Raman response from a silicon nanodisk has been analyzed with the proposed method, and the contribution of various Mie modes has been revealed.

Research on the analytical method about influence of gas leakage and explosion on subway

NASA Astrophysics Data System (ADS)

Ji, Wendong; Yang, Ligong; Chen, Lin

2018-05-01

With the construction and development of city subway, the cross impact of underground rail transit and gas pipe network is becoming more and more serious, but there is no analytical method for the impact of gas explosions on the subway. According to this paper, the gas leakage is equivalent to the TNT explosion equivalent, based on which, the calculation of the explosive impact load is carried out. On the basis of the concrete manifestation of gas explosion, it is more convenient to carry out the subsequent calculation by equivalently treating the explosive impact load as a uniform load within a certain range. The overlying soil of the subway station has played a protective role for the subway, making the displacement of the subway structure in the explosion process significantly reduced. The analysis on the actual case shows that this method can be successfully applied to the quantitative analysis of such accidents.

Meromorphic solutions of recurrence relations and DRA method for multicomponent master integrals

NASA Astrophysics Data System (ADS)

Lee, Roman N.; Mingulov, Kirill T.

2018-04-01

We formulate a method to find the meromorphic solutions of higher-order recurrence relations in the form of the sum over poles with coefficients defined recursively. Several explicit examples of the application of this technique are given. The main advantage of the described approach is that the analytical properties of the solutions are very clear (the position of poles is explicit, the behavior at infinity can be easily determined). These are exactly the properties that are required for the application of the multiloop calculation method based on dimensional recurrence relations and analyticity (the DRA method).

Theory and Circuit Model for Lossy Coaxial Transmission Line

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

Genoni, T. C.; Anderson, C. N.; Clark, R. E.

2017-04-01

The theory of signal propagation in lossy coaxial transmission lines is revisited and new approximate analytic formulas for the line impedance and attenuation are derived. The accuracy of these formulas from DC to 100 GHz is demonstrated by comparison to numerical solutions of the exact field equations. Based on this analysis, a new circuit model is described which accurately reproduces the line response over the entire frequency range. Circuit model calculations are in excellent agreement with the numerical and analytic results, and with finite-difference-time-domain simulations which resolve the skindepths of the conducting walls.

Analytical design and performance studies of nuclear furnace tests of small nuclear light bulb models

NASA Technical Reports Server (NTRS)

Latham, T. S.; Rodgers, R. J.

1972-01-01

Analytical studies were continued to identify the design and performance characteristics of a small-scale model of a nuclear light bulb unit cell suitable for testing in a nuclear furnace reactor. Emphasis was placed on calculating performance characteristics based on detailed radiant heat transfer analyses, on designing the test assembly for ease of insertion, connection, and withdrawal at the reactor test cell, and on determining instrumentation and test effluent handling requirements. In addition, a review of candidate test reactors for future nuclear light bulb in-reactor tests was conducted.

Theoretical study on phase-locking of a radial array CO2 laser

NASA Astrophysics Data System (ADS)

Xu, Yonggen

2014-11-01

The phase-locking of the radial array CO2 laser (RAL) is introduced based on the injection-locking principle. The characteristic parameters of laser beams used in the phase-locking are described, and the coupling coefficient c00 between the injected mode and the eigenmode of RAL is calculated. The laser modes from RAL are the low-order Hermite Gaussian modes due to the diffraction loss. The analytical formula for the output beam through an ABCD optical system is derived according Collins formula. The numerical examples are given to illustrate our analytical results.

An analytical approach of thermodynamic behavior in a gas target system on a medical cyclotron.

PubMed

Jahangiri, Pouyan; Zacchia, Nicholas A; Buckley, Ken; Bénard, François; Schaffer, Paul; Martinez, D Mark; Hoehr, Cornelia

2016-01-01

An analytical model has been developed to study the thermo-mechanical behavior of gas targets used to produce medical isotopes, assuming that the system reaches steady-state. It is based on an integral analysis of the mass and energy balance of the gas-target system, the ideal gas law, and the deformation of the foil. The heat transfer coefficients for different target bodies and gases have been calculated. Excellent agreement is observed between experiments performed at TRIUMF's 13 MeV cyclotron and the model. Copyright © 2015 Elsevier Ltd. All rights reserved.

Error Propagation Dynamics of PIV-based Pressure Field Calculations: How well does the pressure Poisson solver perform inherently?

PubMed

Pan, Zhao; Whitehead, Jared; Thomson, Scott; Truscott, Tadd

2016-08-01

Obtaining pressure field data from particle image velocimetry (PIV) is an attractive technique in fluid dynamics due to its noninvasive nature. The application of this technique generally involves integrating the pressure gradient or solving the pressure Poisson equation using a velocity field measured with PIV. However, very little research has been done to investigate the dynamics of error propagation from PIV-based velocity measurements to the pressure field calculation. Rather than measure the error through experiment, we investigate the dynamics of the error propagation by examining the Poisson equation directly. We analytically quantify the error bound in the pressure field, and are able to illustrate the mathematical roots of why and how the Poisson equation based pressure calculation propagates error from the PIV data. The results show that the error depends on the shape and type of boundary conditions, the dimensions of the flow domain, and the flow type.

Developments in Impeller/Seal Secondary Flow Path Modeling for Dynamic Force Coefficients and Leakage

NASA Technical Reports Server (NTRS)

Palazzolo, Alan; Bhattacharya, Avijit; Athavale, Mahesh; Venkataraman, Balaji; Ryan, Steve; Funston, Kerry

1997-01-01

This paper highlights bulk flow and CFD-based models prepared to calculate force and leakage properties for seals and shrouded impeller leakage paths. The bulk flow approach uses a Hir's based friction model and the CFD approach solves the Navier Stoke's (NS) equation with a finite whirl orbit or via analytical perturbation. The results show good agreement in most instances with available benchmarks.

Heat transfer analytical models for the rapid determination of cooling time in crystalline thermoplastic injection molding and experimental validation

NASA Astrophysics Data System (ADS)

Didier, Delaunay; Baptiste, Pignon; Nicolas, Boyard; Vincent, Sobotka

2018-05-01

Heat transfer during the cooling of a thermoplastic injected part directly affects the solidification of the polymer and consequently the quality of the part in term of mechanical properties, geometric tolerance and surface aspect. This paper proposes to mold designers a methodology based on analytical models to provide quickly the time to reach the ejection temperature depending of the temperature and the position of cooling channels. The obtained cooling time is the first step of the thermal conception of the mold. The presented methodology is dedicated to the determination of solidification time of a semi-crystalline polymer slab. It allows the calculation of the crystallization time of the part and is based on the analytical solution of the Stefan problem in a semi-infinite medium. The crystallization is then considered as a phase change with an effective crystallization temperature, which is obtained from Fast Scanning Calorimetry (FSC) results. The crystallization time is then corrected to take the finite thickness of the part into account. To check the accuracy of such approach, the solidification time is calculated by solving the heat conduction equation coupled to the crystallization kinetics of the polymer. The impact of the nature of the contact between the polymer and the mold is evaluated. The thermal contact resistance (TCR) appears as significant parameter that needs to be taken into account in the cooling time calculation. The results of the simplified model including or not TCR are compared in the case of a polypropylene (PP) with experiments carried out with an instrumented mold. Then, the methodology is applied for a part made with PolyEtherEtherKetone (PEEK).

Evaluation of bilirubin concentration in hemolysed samples, is it really impossible? The altitude-curve cartography approach to interfered assays.

PubMed

Brunori, Paola; Masi, Piergiorgio; Faggiani, Luigi; Villani, Luciano; Tronchin, Michele; Galli, Claudio; Laube, Clarissa; Leoni, Antonella; Demi, Maila; La Gioia, Antonio

2011-04-11

Neonatal jaundice might lead to severe clinical consequences. Measurement of bilirubin in samples is interfered by hemolysis. Over a method-depending cut-off value of measured hemolysis, bilirubin value is not accepted and a new sample is required for evaluation although this is not always possible, especially with newborns and cachectic oncological patients. When usage of different methods, less prone to interferences, is not feasible an alternative recovery method for analytical significance of rejected data might help clinicians to take appropriate decisions. We studied the effects of hemolysis over total bilirubin measurement, comparing hemolysis-interfered bilirubin measurement with the non-interfered value. Interference curves were extrapolated over a wide range of bilirubin (0-30 mg/mL) and hemolysis (H Index 0-1100). Interference "altitude" curves were calculated and plotted. A bimodal acceptance table was calculated. Non-interfered bilirubin of given samples was calculated, by linear interpolation between the nearest lower and upper interference curves. Rejection of interference-sensitive data from hemolysed samples for every method should be based not upon the interferent concentration but upon a more complex algorithm based upon the concentration-dependent bimodal interaction between the interfered analyte and the measured interferent. The altitude-curve cartography approach to interfered assays may help laboratories to build up their own method-dependent algorithm and to improve the trueness of their data by choosing a cut-off value different from the one (-10% interference) proposed by manufacturers. When re-sampling or an alternative method is not available the altitude-curve cartography approach might also represent an alternative recovery method for analytical significance of rejected data. Copyright © 2011 Elsevier B.V. All rights reserved.

Treatment of hyperthyroidism with radioiodine targeted activity: A comparison between two dosimetric methods.

PubMed

Amato, Ernesto; Campennì, Alfredo; Leotta, Salvatore; Ruggeri, Rosaria M; Baldari, Sergio

2016-06-01

Radioiodine therapy is an effective and safe treatment of hyperthyroidism due to Graves' disease, toxic adenoma, toxic multinodular goiter. We compared the outcomes of a traditional calculation method based on an analytical fit of the uptake curve and subsequent dose calculation with the MIRD approach, and an alternative computation approach based on a formulation implemented in a public-access website, searching for the best timing of radioiodine uptake measurements in pre-therapeutic dosimetry. We report about sixty-nine hyperthyroid patients that were treated after performing a pre-therapeutic dosimetry calculated by fitting a six-point uptake curve (3-168h). In order to evaluate the results of the radioiodine treatment, patients were followed up to sixty-four months after treatment (mean 47.4±16.9). Patient dosimetry was then retrospectively recalculated with the two above-mentioned methods. Several time schedules for uptake measurements were considered, with different timings and total number of points. Early time schedules, sampling uptake up to 48h, do not allow to set-up an accurate treatment plan, while schedules including the measurement at one week give significantly better results. The analytical fit procedure applied to the three-point time schedule 3(6)-24-168h gave results significantly more accurate than the website approach exploiting either the same schedule, or the single measurement at 168h. Consequently, the best strategy among the ones considered is to sample the uptake at 3(6)-24-168h, and carry out an analytical fit of the curve, while extra measurements at 48 and 72h lead only marginal improvements in the accuracy of therapeutic activity determination. Copyright © 2016 Associazione Italiana di Fisica Medica. Published by Elsevier Ltd. All rights reserved.

An approach to the design of wide-angle optical systems with special illumination and IFOV requirements

NASA Astrophysics Data System (ADS)

Pravdivtsev, Andrey V.

2012-06-01

The article presents the approach to the design wide-angle optical systems with special illumination and instantaneous field of view (IFOV) requirements. The unevenness of illumination reduces the dynamic range of the system, which negatively influence on the system ability to perform their task. The result illumination on the detector depends among other factors from the IFOV changes. It is also necessary to consider IFOV in the synthesis of data processing algorithms, as it directly affects to the potential "signal/background" ratio for the case of statistically homogeneous backgrounds. A numerical-analytical approach that simplifies the design of wideangle optical systems with special illumination and IFOV requirements is presented. The solution can be used for optical systems which field of view greater than 180 degrees. Illumination calculation in optical CAD is based on computationally expensive tracing of large number of rays. The author proposes to use analytical expression for some characteristics which illumination depends on. The rest characteristic are determined numerically in calculation with less computationally expensive operands, the calculation performs not every optimization step. The results of analytical calculation inserts in the merit function of optical CAD optimizer. As a result we reduce the optimizer load, since using less computationally expensive operands. It allows reducing time and resources required to develop a system with the desired characteristics. The proposed approach simplifies the creation and understanding of the requirements for the quality of the optical system, reduces the time and resources required to develop an optical system, and allows creating more efficient EOS.

Building pit dewatering: application of transient analytic elements.

PubMed

Zaadnoordijk, Willem J

2006-01-01

Analytic elements are well suited for the design of building pit dewatering. Wells and drains can be modeled accurately by analytic elements, both nearby to determine the pumping level and at some distance to verify the targeted drawdown at the building site and to estimate the consequences in the vicinity. The ability to shift locations of wells or drains easily makes the design process very flexible. The temporary pumping has transient effects, for which transient analytic elements may be used. This is illustrated using the free, open-source, object-oriented analytic element simulator Tim(SL) for the design of a building pit dewatering near a canal. Steady calculations are complemented with transient calculations. Finally, the bandwidths of the results are estimated using linear variance analysis.

Directivity analysis of meander-line-coil EMATs with a wholly analytical method.

PubMed

Xie, Yuedong; Liu, Zenghua; Yin, Liyuan; Wu, Jiande; Deng, Peng; Yin, Wuliang

2017-01-01

This paper presents the simulation and experimental study of the radiation pattern of a meander-line-coil EMAT. A wholly analytical method, which involves the coupling of two models: an analytical EM model and an analytical UT model, has been developed to build EMAT models and analyse the Rayleigh waves' beam directivity. For a specific sensor configuration, Lorentz forces are calculated using the EM analytical method, which is adapted from the classic Deeds and Dodd solution. The calculated Lorentz force density are imported to an analytical ultrasonic model as driven point sources, which produce the Rayleigh waves within a layered medium. The effect of the length of the meander-line-coil on the Rayleigh waves' beam directivity is analysed quantitatively and verified experimentally. Copyright © 2016 Elsevier B.V. All rights reserved.

Precision and bias of selected analytes reported by the National Atmospheric Deposition Program and National Trends Network, 1983; and January 1980 through September 1984

USGS Publications Warehouse

Schroder, L.J.; Bricker, A.W.; Willoughby, T.C.

1985-01-01

Blind-audit samples with known analyte concentrations have been prepared by the U.S. Geological Survey and distributed to the National Atmospheric Deposition Program 's Central Analytical Laboratory. The difference between the National Atmospheric Deposition Program and National Trends Network reported analyte concentrations and known analyte concentrations have been calculated, and the bias has been determined. Calcium, magnesium , sodium, and chloride were biased at the 99-percent confidence limit; potassium and sulfate were unbiased at the 99-percent confidence limit, for 1983 results. Relative-percent differences between the measured and known analyte concentration for calcium , magnesium, sodium, potassium, chloride, and sulfate have been calculated for 1983. The median relative percent difference for calcium was 17.0; magnesium was 6.4; sodium was 10.8; potassium was 6.4; chloride was 17.2; and sulfate was -5.3. These relative percent differences should be used to correct the 1983 data before user-analysis of the data. Variances have been calculated for calcium, magnesium, sodium, potassium, chloride, and sulfate determinations. These variances should be applicable to natural-sample analyte concentrations reported by the National Atmospheric Deposition Program and National Trends Network for calendar year 1983. (USGS)

Optimization of analytical parameters for inferring relationships among Escherichia coli isolates from repetitive-element PCR by maximizing correspondence with multilocus sequence typing data.

PubMed

Goldberg, Tony L; Gillespie, Thomas R; Singer, Randall S

2006-09-01

Repetitive-element PCR (rep-PCR) is a method for genotyping bacteria based on the selective amplification of repetitive genetic elements dispersed throughout bacterial chromosomes. The method has great potential for large-scale epidemiological studies because of its speed and simplicity; however, objective guidelines for inferring relationships among bacterial isolates from rep-PCR data are lacking. We used multilocus sequence typing (MLST) as a "gold standard" to optimize the analytical parameters for inferring relationships among Escherichia coli isolates from rep-PCR data. We chose 12 isolates from a large database to represent a wide range of pairwise genetic distances, based on the initial evaluation of their rep-PCR fingerprints. We conducted MLST with these same isolates and systematically varied the analytical parameters to maximize the correspondence between the relationships inferred from rep-PCR and those inferred from MLST. Methods that compared the shapes of densitometric profiles ("curve-based" methods) yielded consistently higher correspondence values between data types than did methods that calculated indices of similarity based on shared and different bands (maximum correspondences of 84.5% and 80.3%, respectively). Curve-based methods were also markedly more robust in accommodating variations in user-specified analytical parameter values than were "band-sharing coefficient" methods, and they enhanced the reproducibility of rep-PCR. Phylogenetic analyses of rep-PCR data yielded trees with high topological correspondence to trees based on MLST and high statistical support for major clades. These results indicate that rep-PCR yields accurate information for inferring relationships among E. coli isolates and that accuracy can be enhanced with the use of analytical methods that consider the shapes of densitometric profiles.

Limitations of analytical dose calculations for small field proton radiosurgery.

PubMed

Geng, Changran; Daartz, Juliane; Lam-Tin-Cheung, Kimberley; Bussiere, Marc; Shih, Helen A; Paganetti, Harald; Schuemann, Jan

2017-01-07

The purpose of the work was to evaluate the dosimetric uncertainties of an analytical dose calculation engine and the impact on treatment plans using small fields in intracranial proton stereotactic radiosurgery (PSRS) for a gantry based double scattering system. 50 patients were evaluated including 10 patients for each of 5 diagnostic indications of: arteriovenous malformation (AVM), acoustic neuroma (AN), meningioma (MGM), metastasis (METS), and pituitary adenoma (PIT). Treatment plans followed standard prescription and optimization procedures for PSRS. We performed comparisons between delivered dose distributions, determined by Monte Carlo (MC) simulations, and those calculated with the analytical dose calculation algorithm (ADC) used in our current treatment planning system in terms of dose volume histogram parameters and beam range distributions. Results show that the difference in the dose to 95% of the target (D95) is within 6% when applying measured field size output corrections for AN, MGM, and PIT. However, for AVM and METS, the differences can be as great as 10% and 12%, respectively. Normalizing the MC dose to the ADC dose based on the dose of voxels in a central area of the target reduces the difference of the D95 to within 6% for all sites. The generally applied margin to cover uncertainties in range (3.5% of the prescribed range  +  1 mm) is not sufficient to cover the range uncertainty for ADC in all cases, especially for patients with high tissue heterogeneity. The root mean square of the R90 difference, the difference in the position of distal falloff to 90% of the prescribed dose, is affected by several factors, especially the patient geometry heterogeneity, modulation and field diameter. In conclusion, implementation of Monte Carlo dose calculation techniques into the clinic can reduce the uncertainty of the target dose for proton stereotactic radiosurgery. If MC is not available for treatment planning, using MC dose distributions to adjust the delivered doses level can also reduce uncertainties below 3% for mean target dose and 6% for the D95.

A new method to optimize natural convection heat sinks

NASA Astrophysics Data System (ADS)

Lampio, K.; Karvinen, R.

2017-08-01

The performance of a heat sink cooled by natural convection is strongly affected by its geometry, because buoyancy creates flow. Our model utilizes analytical results of forced flow and convection, and only conduction in a solid, i.e., the base plate and fins, is solved numerically. Sufficient accuracy for calculating maximum temperatures in practical applications is proved by comparing the results of our model with some simple analytical and computational fluid dynamics (CFD) solutions. An essential advantage of our model is that it cuts down on calculation CPU time by many orders of magnitude compared with CFD. The shorter calculation time makes our model well suited for multi-objective optimization, which is the best choice for improving heat sink geometry, because many geometrical parameters with opposite effects influence the thermal behavior. In multi-objective optimization, optimal locations of components and optimal dimensions of the fin array can be found by simultaneously minimizing the heat sink maximum temperature, size, and mass. This paper presents the principles of the particle swarm optimization (PSO) algorithm and applies it as a basis for optimizing existing heat sinks.

Efficient implementation of one- and two-component analytical energy gradients in exact two-component theory

NASA Astrophysics Data System (ADS)

Franzke, Yannick J.; Middendorf, Nils; Weigend, Florian

2018-03-01

We present an efficient algorithm for one- and two-component analytical energy gradients with respect to nuclear displacements in the exact two-component decoupling approach to the one-electron Dirac equation (X2C). Our approach is a generalization of the spin-free ansatz by Cheng and Gauss [J. Chem. Phys. 135, 084114 (2011)], where the perturbed one-electron Hamiltonian is calculated by solving a first-order response equation. Computational costs are drastically reduced by applying the diagonal local approximation to the unitary decoupling transformation (DLU) [D. Peng and M. Reiher, J. Chem. Phys. 136, 244108 (2012)] to the X2C Hamiltonian. The introduced error is found to be almost negligible as the mean absolute error of the optimized structures amounts to only 0.01 pm. Our implementation in TURBOMOLE is also available within the finite nucleus model based on a Gaussian charge distribution. For a X2C/DLU gradient calculation, computational effort scales cubically with the molecular size, while storage increases quadratically. The efficiency is demonstrated in calculations of large silver clusters and organometallic iridium complexes.

Classical Calculations of Scattering Signatures from a Gravitational Singularity or the Scattering and Absorption Cross-Sections of a Black Hole

NASA Astrophysics Data System (ADS)

Difilippo, Felix C.

2012-09-01

Within the context of general relativity theory we calculate, analytically, scattering signatures around a gravitational singularity: angular and time distributions of scattered massive objects and photons and the time and space modulation of Doppler effects. Additionally, the scattering and absorption cross sections for the gravitational interactions are calculated. The results of numerical simulations of the trajectories are compared with the analytical results.

Design and construction of an Offner spectrometer based on geometrical analysis of ring fields.

PubMed

Kim, Seo Hyun; Kong, Hong Jin; Lee, Jong Ung; Lee, Jun Ho; Lee, Jai Hoon

2014-08-01

A method to obtain an aberration-corrected Offner spectrometer without ray obstruction is proposed. A new, more efficient spectrometer optics design is suggested in order to increase its spectral resolution. The derivation of a new ring equation to eliminate ray obstruction is based on geometrical analysis of the ring fields for various numerical apertures. The analytical design applying this equation was demonstrated using the optical design software Code V in order to manufacture a spectrometer working in wavelengths of 900-1700 nm. The simulation results show that the new concept offers an analytical initial design taking the least time of calculation. The simulated spectrometer exhibited a modulation transfer function over 80% at Nyquist frequency, root-mean-square spot diameters under 8.6 μm, and a spectral resolution of 3.2 nm. The final design and its realization of a high resolution Offner spectrometer was demonstrated based on the simulation result. The equation and analytical design procedure shown here can be applied to most Offner systems regardless of the wavelength range.

Characterization of the gas sensors based on polymer-coated resonant microcantilevers for the detection of volatile organic compounds.

PubMed

Dong, Ying; Gao, Wei; Zhou, Qin; Zheng, Yi; You, Zheng

2010-06-25

The gas sensors based on polymer-coated resonant microcantilevers for volatile organic compounds (VOCs) detection are investigated. A method to characterize the gas sensors through sensor calibration is proposed. The expressions for the estimation of the characteristic parameters are derived. The effect of the polymer coating location on the sensor's sensitivity is investigated and the formula to calculate the polymer-analyte partition coefficient without knowing the polymer coating features is presented for the first time. Three polymers: polyethyleneoxide (PEO), polyethylenevinylacetate (PEVA) and polyvinylalcohol (PVA) are used to perform the experiments. Six organic solvents: toluene, benzene, ethanol, acetone, hexane and octane are used as analytes. The response time, reversibility, hydrophilicity, sensitivity and selectivity of the polymer layers are discussed. According to the results, highly sensitive sensors for each of the analytes are proposed. Based on the characterization method, a convenient and flexible way to the construction of electric nose system by the polymer-coated resonant microcantilevers can be achieved. Copyright 2010 Elsevier B.V. All rights reserved.

Sources of Individual Differences in Emerging Competence With Numeration Understanding Versus Multidigit Calculation Skill

PubMed Central

Fuchs, Lynn S.; Geary, David C.; Fuchs, Douglas; Compton, Donald L.; Hamlett, Carol L.

2014-01-01

This study investigated contributions of general cognitive abilities and foundational mathematical competencies to numeration understanding (i.e., base-10 structure) versus multidigit calculation skill. Children (n = 394, M = 6.5 years) were assessed on general cognitive abilities and foundational numerical competencies at start of 1st grade; on the same numerical competencies, multidigit calculation skill, and numeration understanding at end of 2nd grade; and on multidigit calculation skill and numeration understanding at end of 3rd grade. Path-analytic mediation analysis revealed that general cognitive predictors exerted more direct and more substantial effects on numeration understanding than on multidigit calculations. Foundational mathematics competencies contributed to both outcomes, but largely via 2nd-grade mathematics achievement, and results suggest a mutually supportive role between numeration understanding and multidigit calculations. PMID:25284885

Communication: Exact analytical derivatives for the domain-based local pair natural orbital MP2 method (DLPNO-MP2)

NASA Astrophysics Data System (ADS)

Pinski, Peter; Neese, Frank

2018-01-01

Electron correlation methods based on pair natural orbitals (PNOs) have gained an increasing degree of interest in recent years, as they permit energy calculations to be performed on systems containing up to many hundred atoms, while maintaining chemical accuracy for reaction energies. We present an approach for taking exact analytical first derivatives of the energy contributions in the simplest method of the family of Domain-based Local Pair Natural Orbital (DLPNO) methods, closed-shell DLPNO-MP2. The Lagrangian function contains constraints to account for the relaxation of PNOs. RI-MP2 reference geometries are reproduced accurately, as exemplified for four systems with a substantial degree of nonbonding interactions. By the example of electric field gradients, we demonstrate that omitting PNO-specific constraints can lead to dramatic errors for orbital-relaxed properties.

REVIEWS OF TOPICAL PROBLEMS: Analytic calculations on digital computers for applications in physics and mathematics

NASA Astrophysics Data System (ADS)

Gerdt, V. P.; Tarasov, O. V.; Shirkov, Dmitrii V.

1980-01-01

The present state of analytic calculations on computers is reviewed. Several programming systems which are used for analytic calculations are discussed: SCHOONSCHIP, CLAM, REDUCE-2, SYMBAL, CAMAL, AVTO-ANALITIK, MACSYMA, etc. It is shown that these systems can be used to solve a wide range of problems in physics and mathematics. Some physical applications are discussed in celestial mechanics, the general theory of relativity, quantum field theory, plasma physics, hydrodynamics, atomic and molecular physics, and quantum chemistry. Some mathematical applications which are discussed are evaluating indefinite integrals, solving differential equations, and analyzing mathematical expressions. This review is addressed to physicists and mathematicians working in a wide range of fields.

Analytic calculation of 1-jettiness in DIS at O (α s)

DOE PAGES

Kang, Daekyoung; Lee, Christopher; Stewart, Iain W.

2014-11-01

We present an analytic O(α s) calculation of cross sections in deep inelastic scattering (DIS) dependent on an event shape, 1-jettiness, that probes final states with one jet plus initial state radiation. This is the first entirely analytic calculation for a DIS event shape cross section at this order. We present results for the differential and cumulative 1-jettiness cross sections, and express both in terms of structure functions dependent not only on the usual DIS variables x, Q 2 but also on the 1-jettiness τ. Combined with previous results for log resummation, predictions are obtained over the entire range ofmore » the 1-jettiness distribution.« less

Negative interferences by calcium dobesilate in the detection of five serum analytes involving Trinder reaction-based assays

PubMed Central

Wu, Jie; Zhao, Fang; Xia, Liangyu; Cheng, Xinqi; Liu, Qian; Liu, Li; Xu, Ermu; Qiu, Ling

2018-01-01

Previously, we reported the strong negative interference of calcium dobesilate, a vasoprotective agent, in creatinine assays involving the Trinder reaction. It is hypothesized that a similar effect occurs in the detection of uric acid (UA), total cholesterol (TC), triglycerides (TG), high-density lipoprotein cholesterol (HDL-C), and low-density lipoprotein cholesterol (LDL-C). The interferences of calcium dobesilate during the detection of the five serum analytes were investigated on automated systems/analysers, and the effects were compared among eight different assay systems for each analyte. A calcium dobesilate standard was added into two sets of the blank serum pools of each analyte at final concentrations of 0, 2, 4, 8, 16, 32, and 64 μg/mL. The percentage deviation of each analyte value was calculated between each drug concentration and the drug-free samples. The clinically acceptable error levels for UA, TC, TG, HDL-C, and LDL-C were defined as ±4.87%, ±4.1%, ±9.57%, ±5.61%, and ±5.46%, respectively. The observed interference was concentration dependent for each analyte. In the presence of 16 μg/mL calcium dobesilate, which was within the therapeutic range, all seven Trinder reaction-based UA assay systems, two TG assay systems, two HDL-C assay systems and one TC assay system exhibited negative drug interferences. Calcium dobesilate negatively interferes with the detection of UA, TG, TC, and HDL-C in assay systems based on the Trinder reaction. The effect was most significant in UA and TG detection. PMID:29432460

Analytic calculations of anharmonic infrared and Raman vibrational spectra

PubMed Central

Louant, Orian; Ruud, Kenneth

2016-01-01

Using a recently developed recursive scheme for the calculation of high-order geometric derivatives of frequency-dependent molecular properties [Ringholm et al., J. Comp. Chem., 2014, 35, 622], we present the first analytic calculations of anharmonic infrared (IR) and Raman spectra including anharmonicity both in the vibrational frequencies and in the IR and Raman intensities. In the case of anharmonic corrections to the Raman intensities, this involves the calculation of fifth-order energy derivatives—that is, the third-order geometric derivatives of the frequency-dependent polarizability. The approach is applicable to both Hartree–Fock and Kohn–Sham density functional theory. Using generalized vibrational perturbation theory to second order, we have calculated the anharmonic infrared and Raman spectra of the non- and partially deuterated isotopomers of nitromethane, where the inclusion of anharmonic effects introduces combination and overtone bands that are observed in the experimental spectra. For the major features of the spectra, the inclusion of anharmonicities in the calculation of the vibrational frequencies is more important than anharmonic effects in the calculated infrared and Raman intensities. Using methanimine as a trial system, we demonstrate that the analytic approach avoids errors in the calculated spectra that may arise if numerical differentiation schemes are used. PMID:26784673

Analytical functions to predict cosmic-ray neutron spectra in the atmosphere.

PubMed

Sato, Tatsuhiko; Niita, Koji

2006-09-01

Estimation of cosmic-ray neutron spectra in the atmosphere has been an essential issue in the evaluation of the aircrew doses and the soft-error rates of semiconductor devices. We therefore performed Monte Carlo simulations for estimating neutron spectra using the PHITS code in adopting the nuclear data library JENDL-High-Energy file. Excellent agreements were observed between the calculated and measured spectra for a wide altitude range even at the ground level. Based on a comprehensive analysis of the simulation results, we propose analytical functions that can predict the cosmic-ray neutron spectra for any location in the atmosphere at altitudes below 20 km, considering the influences of local geometries such as ground and aircraft on the spectra. The accuracy of the analytical functions was well verified by various experimental data.

A comparison of experiment and theory for sound propagation in variable area ducts

NASA Technical Reports Server (NTRS)

Nayfeh, A. H.; Kaiser, J. E.; Marshall, R. L.; Hurst, C. J.

1980-01-01

An experimental and analytical program has been carried out to evaluate sound suppression techniques in ducts that produce refraction effects due to axial velocity gradients. The analytical program employs a computer code based on the method of multiple scales to calculate the influence of axial variations due to slow changes in the cross-sectional area as well as transverse gradients due to the wall boundary layers. Detailed comparisons between the analytical predictions and the experimental measurements have been made. The circumferential variations of pressure amplitudes and phases at several axial positions have been examined in straight and variable area ducts, with hard walls and lined sections, and with and without a mean flow. Reasonable agreement between the theoretical and experimental results has been found.

Comparison of serum, EDTA plasma and P100 plasma for luminex-based biomarker multiplex assays in patients with chronic obstructive pulmonary disease in the SPIROMICS study.

PubMed

O'Neal, Wanda K; Anderson, Wayne; Basta, Patricia V; Carretta, Elizabeth E; Doerschuk, Claire M; Barr, R Graham; Bleecker, Eugene R; Christenson, Stephanie A; Curtis, Jeffrey L; Han, Meilan K; Hansel, Nadia N; Kanner, Richard E; Kleerup, Eric C; Martinez, Fernando J; Miller, Bruce E; Peters, Stephen P; Rennard, Stephen I; Scholand, Mary Beth; Tal-Singer, Ruth; Woodruff, Prescott G; Couper, David J; Davis, Sonia M

2014-01-08

As a part of the longitudinal Chronic Obstructive Pulmonary Disease (COPD) study, Subpopulations and Intermediate Outcome Measures in COPD study (SPIROMICS), blood samples are being collected from 3200 subjects with the goal of identifying blood biomarkers for sub-phenotyping patients and predicting disease progression. To determine the most reliable sample type for measuring specific blood analytes in the cohort, a pilot study was performed from a subset of 24 subjects comparing serum, Ethylenediaminetetraacetic acid (EDTA) plasma, and EDTA plasma with proteinase inhibitors (P100). 105 analytes, chosen for potential relevance to COPD, arranged in 12 multiplex and one simplex platform (Myriad-RBM) were evaluated in duplicate from the three sample types from 24 subjects. The reliability coefficient and the coefficient of variation (CV) were calculated. The performance of each analyte and mean analyte levels were evaluated across sample types. 20% of analytes were not consistently detectable in any sample type. Higher reliability and/or smaller CV were determined for 12 analytes in EDTA plasma compared to serum, and for 11 analytes in serum compared to EDTA plasma. While reliability measures were similar for EDTA plasma and P100 plasma for a majority of analytes, CV was modestly increased in P100 plasma for eight analytes. Each analyte within a multiplex produced independent measurement characteristics, complicating selection of sample type for individual multiplexes. There were notable detectability and measurability differences between serum and plasma. Multiplexing may not be ideal if large reliability differences exist across analytes measured within the multiplex, especially if values differ based on sample type. For some analytes, the large CV should be considered during experimental design, and the use of duplicate and/or triplicate samples may be necessary. These results should prove useful for studies evaluating selection of samples for evaluation of potential blood biomarkers.

Comparison of serum, EDTA plasma and P100 plasma for luminex-based biomarker multiplex assays in patients with chronic obstructive pulmonary disease in the SPIROMICS study

PubMed Central

2014-01-01

Background As a part of the longitudinal Chronic Obstructive Pulmonary Disease (COPD) study, Subpopulations and Intermediate Outcome Measures in COPD study (SPIROMICS), blood samples are being collected from 3200 subjects with the goal of identifying blood biomarkers for sub-phenotyping patients and predicting disease progression. To determine the most reliable sample type for measuring specific blood analytes in the cohort, a pilot study was performed from a subset of 24 subjects comparing serum, Ethylenediaminetetraacetic acid (EDTA) plasma, and EDTA plasma with proteinase inhibitors (P100™). Methods 105 analytes, chosen for potential relevance to COPD, arranged in 12 multiplex and one simplex platform (Myriad-RBM) were evaluated in duplicate from the three sample types from 24 subjects. The reliability coefficient and the coefficient of variation (CV) were calculated. The performance of each analyte and mean analyte levels were evaluated across sample types. Results 20% of analytes were not consistently detectable in any sample type. Higher reliability and/or smaller CV were determined for 12 analytes in EDTA plasma compared to serum, and for 11 analytes in serum compared to EDTA plasma. While reliability measures were similar for EDTA plasma and P100 plasma for a majority of analytes, CV was modestly increased in P100 plasma for eight analytes. Each analyte within a multiplex produced independent measurement characteristics, complicating selection of sample type for individual multiplexes. Conclusions There were notable detectability and measurability differences between serum and plasma. Multiplexing may not be ideal if large reliability differences exist across analytes measured within the multiplex, especially if values differ based on sample type. For some analytes, the large CV should be considered during experimental design, and the use of duplicate and/or triplicate samples may be necessary. These results should prove useful for studies evaluating selection of samples for evaluation of potential blood biomarkers. PMID:24397870

The contribution of lot-to-lot variation to the measurement uncertainty of an LC-MS-based multi-mycotoxin assay.

PubMed

Stadler, David; Sulyok, Michael; Schuhmacher, Rainer; Berthiller, Franz; Krska, Rudolf

2018-05-01

Multi-mycotoxin determination by LC-MS is commonly based on external solvent-based or matrix-matched calibration and, if necessary, the correction for the method bias. In everyday practice, the method bias (expressed as apparent recovery RA), which may be caused by losses during the recovery process and/or signal/suppression enhancement, is evaluated by replicate analysis of a single spiked lot of a matrix. However, RA may vary for different lots of the same matrix, i.e., lot-to-lot variation, which can result in a higher relative expanded measurement uncertainty (U r ). We applied a straightforward procedure for the calculation of U r from the within-laboratory reproducibility, which is also called intermediate precision, and the uncertainty of RA (u r,RA ). To estimate the contribution of the lot-to-lot variation to U r , the measurement results of one replicate of seven different lots of figs and maize and seven replicates of a single lot of these matrices, respectively, were used to calculate U r . The lot-to-lot variation was contributing to u r,RA and thus to U r for the majority of the 66 evaluated analytes in both figs and maize. The major contributions of the lot-to-lot variation to u r,RA were differences in analyte recovery in figs and relative matrix effects in maize. U r was estimated from long-term participation in proficiency test schemes with 58%. Provided proper validation, a fit-for-purpose U r of 50% was proposed for measurement results obtained by an LC-MS-based multi-mycotoxin assay, independent of the concentration of the analytes.

Trace metal speciation in natural waters: Computational vs. analytical

USGS Publications Warehouse

Nordstrom, D. Kirk

1996-01-01

Improvements in the field sampling, preservation, and determination of trace metals in natural waters have made many analyses more reliable and less affected by contamination. The speciation of trace metals, however, remains controversial. Chemical model speciation calculations do not necessarily agree with voltammetric, ion exchange, potentiometric, or other analytical speciation techniques. When metal-organic complexes are important, model calculations are not usually helpful and on-site analytical separations are essential. Many analytical speciation techniques have serious interferences and only work well for a limited subset of water types and compositions. A combined approach to the evaluation of speciation could greatly reduce these uncertainties. The approach proposed would be to (1) compare and contrast different analytical techniques with each other and with computed speciation, (2) compare computed trace metal speciation with reliable measurements of solubility, potentiometry, and mean activity coefficients, and (3) compare different model calculations with each other for the same set of water analyses, especially where supplementary data on speciation already exist. A comparison and critique of analytical with chemical model speciation for a range of water samples would delineate the useful range and limitations of these different approaches to speciation. Both model calculations and analytical determinations have useful and different constraints on the range of possible speciation such that they can provide much better insight into speciation when used together. Major discrepancies in the thermodynamic databases of speciation models can be evaluated with the aid of analytical speciation, and when the thermodynamic models are highly consistent and reliable, the sources of error in the analytical speciation can be evaluated. Major thermodynamic discrepancies also can be evaluated by simulating solubility and activity coefficient data and testing various chemical models for their range of applicability. Until a comparative approach such as this is taken, trace metal speciation will remain highly uncertain and controversial.

Error analysis regarding the calculation of nonlinear force-free field

NASA Astrophysics Data System (ADS)

Liu, S.; Zhang, H. Q.; Su, J. T.

2012-02-01

Magnetic field extrapolation is an alternative method to study chromospheric and coronal magnetic fields. In this paper, two semi-analytical solutions of force-free fields (Low and Lou in Astrophys. J. 352:343, 1990) have been used to study the errors of nonlinear force-free (NLFF) fields based on force-free factor α. Three NLFF fields are extrapolated by approximate vertical integration (AVI) Song et al. (Astrophys. J. 649:1084, 2006), boundary integral equation (BIE) Yan and Sakurai (Sol. Phys. 195:89, 2000) and optimization (Opt.) Wiegelmann (Sol. Phys. 219:87, 2004) methods. Compared with the first semi-analytical field, it is found that the mean values of absolute relative standard deviations (RSD) of α along field lines are about 0.96-1.19, 0.63-1.07 and 0.43-0.72 for AVI, BIE and Opt. fields, respectively. While for the second semi-analytical field, they are about 0.80-1.02, 0.67-1.34 and 0.33-0.55 for AVI, BIE and Opt. fields, respectively. As for the analytical field, the calculation error of <| RSD|> is about 0.1˜0.2. It is also found that RSD does not apparently depend on the length of field line. These provide the basic estimation on the deviation of extrapolated field obtained by proposed methods from the real force-free field.

EuroFIR Guideline on calculation of nutrient content of foods for food business operators.

PubMed

Machackova, Marie; Giertlova, Anna; Porubska, Janka; Roe, Mark; Ramos, Carlos; Finglas, Paul

2018-01-01

This paper presents a Guideline for calculating nutrient content of foods by calculation methods for food business operators and presents data on compliance between calculated values and analytically determined values. In the EU, calculation methods are legally valid to determine the nutrient values of foods for nutrition labelling (Regulation (EU) No 1169/2011). However, neither a specific calculation method nor rules for use of retention factors are defined. EuroFIR AISBL (European Food Information Resource) has introduced a Recipe Calculation Guideline based on the EuroFIR harmonized procedure for recipe calculation. The aim is to provide food businesses with a step-by-step tool for calculating nutrient content of foods for the purpose of nutrition declaration. The development of this Guideline and use in the Czech Republic is described and future application to other Member States is discussed. Limitations of calculation methods and the importance of high quality food composition data are discussed. Copyright © 2017. Published by Elsevier Ltd.

Comparison of Three Methods for Wind Turbine Capacity Factor Estimation

PubMed Central

Ditkovich, Y.; Kuperman, A.

2014-01-01

Three approaches to calculating capacity factor of fixed speed wind turbines are reviewed and compared using a case study. The first “quasiexact” approach utilizes discrete wind raw data (in the histogram form) and manufacturer-provided turbine power curve (also in discrete form) to numerically calculate the capacity factor. On the other hand, the second “analytic” approach employs a continuous probability distribution function, fitted to the wind data as well as continuous turbine power curve, resulting from double polynomial fitting of manufacturer-provided power curve data. The latter approach, while being an approximation, can be solved analytically thus providing a valuable insight into aspects, affecting the capacity factor. Moreover, several other merits of wind turbine performance may be derived based on the analytical approach. The third “approximate” approach, valid in case of Rayleigh winds only, employs a nonlinear approximation of the capacity factor versus average wind speed curve, only requiring rated power and rotor diameter of the turbine. It is shown that the results obtained by employing the three approaches are very close, enforcing the validity of the analytically derived approximations, which may be used for wind turbine performance evaluation. PMID:24587755

Correlating N2 and CH4 adsorption on microporous carbon using a new analytical model

USGS Publications Warehouse

Sun, Jielun; Chen, S.; Rood, M.J.; Rostam-Abadi, M.

1998-01-01

A new pore size distribution (PSD) model is developed to readily describe PSDs of microporous materials with an analytical expression. Results from this model can be used to calculate the corresponding adsorption isotherm to compare the calculated isotherm to the experimental isotherm. This aspect of the model provides another check on the validity of the model's results. The model is developed on the basis of a 3-D adsorption isotherm equation that is derived from statistical mechanical principles. Least-squares error minimization is used to solve the PSD without any preassumed distribution function. In comparison with several well-accepted analytical methods from the literature, this 3-D model offers a relatively realistic PSD description for select reference materials, including activated-carbon fibers. N2 and CH4 adsorption is correlated using the 3-D model for commercial carbons BPL and AX-21. Predicted CH4 adsorption isotherms at 296 K based on N2 adsorption at 77 K are in reasonable agreement with experimental CH4 isotherms. Use of the model is also described for characterizing PSDs of tire-derived activated carbons and coal-derived activated carbons for air-quality control applications.

Analytical modeling of relative luminescence efficiency of Al2O3:C optically stimulated luminescence detectors exposed to high-energy heavy charged particles.

PubMed

Sawakuchi, Gabriel O; Yukihara, Eduardo G

2012-01-21

The objective of this work is to test analytical models to calculate the luminescence efficiency of Al(2)O(3):C optically stimulated luminescence detectors (OSLDs) exposed to heavy charged particles with energies relevant to space dosimetry and particle therapy. We used the track structure model to obtain an analytical expression for the relative luminescence efficiency based on the average radial dose distribution produced by the heavy charged particle. We compared the relative luminescence efficiency calculated using seven different radial dose distribution models, including a modified model introduced in this work, with experimental data. The results obtained using the modified radial dose distribution function agreed within 20% with experimental data from Al(2)O(3):C OSLDs relative luminescence efficiency for particles with atomic number ranging from 1 to 54 and linear energy transfer in water from 0.2 up to 1368 keV µm(-1). In spite of the significant improvement over other radial dose distribution models, understanding of the underlying physical processes associated with these radial dose distribution models remain elusive and may represent a limitation of the track structure model.

Evaluation of gamma dose effect on PIN photodiode using analytical model

NASA Astrophysics Data System (ADS)

Jafari, H.; Feghhi, S. A. H.; Boorboor, S.

2018-03-01

The PIN silicon photodiodes are widely used in the applications which may be found in radiation environment such as space mission, medical imaging and non-destructive testing. Radiation-induced damage in these devices causes to degrade the photodiode parameters. In this work, we have used new approach to evaluate gamma dose effects on a commercial PIN photodiode (BPX65) based on an analytical model. In this approach, the NIEL parameter has been calculated for gamma rays from a 60Co source by GEANT4. The radiation damage mechanisms have been considered by solving numerically the Poisson and continuity equations with the appropriate boundary conditions, parameters and physical models. Defects caused by radiation in silicon have been formulated in terms of the damage coefficient for the minority carriers' lifetime. The gamma induced degradation parameters of the silicon PIN photodiode have been analyzed in detail and the results were compared with experimental measurements and as well as the results of ATLAS semiconductor simulator to verify and parameterize the analytical model calculations. The results showed reasonable agreement between them for BPX65 silicon photodiode irradiated by 60Co gamma source at total doses up to 5 kGy under different reverse voltages.

Paraxial light distribution in the focal region of a lens: a comparison of several analytical solutions and a numerical result.

PubMed

Wu, Yang; Kelly, Damien P

2014-12-12

The distribution of the complex field in the focal region of a lens is a classical optical diffraction problem. Today, it remains of significant theoretical importance for understanding the properties of imaging systems. In the paraxial regime, it is possible to find analytical solutions in the neighborhood of the focus, when a plane wave is incident on a focusing lens whose finite extent is limited by a circular aperture. For example, in Born and Wolf's treatment of this problem, two different, but mathematically equivalent analytical solutions, are presented that describe the 3D field distribution using infinite sums of [Formula: see text] and [Formula: see text] type Lommel functions. An alternative solution expresses the distribution in terms of Zernike polynomials, and was presented by Nijboer in 1947. More recently, Cao derived an alternative analytical solution by expanding the Fresnel kernel using a Taylor series expansion. In practical calculations, however, only a finite number of terms from these infinite series expansions is actually used to calculate the distribution in the focal region. In this manuscript, we compare and contrast each of these different solutions to a numerically calculated result, paying particular attention to how quickly each solution converges for a range of different spatial locations behind the focusing lens. We also examine the time taken to calculate each of the analytical solutions. The numerical solution is calculated in a polar coordinate system and is semi-analytic. The integration over the angle is solved analytically, while the radial coordinate is sampled with a sampling interval of [Formula: see text] and then numerically integrated. This produces an infinite set of replicas in the diffraction plane, that are located in circular rings centered at the optical axis and each with radii given by [Formula: see text], where [Formula: see text] is the replica order. These circular replicas are shown to be fundamentally different from the replicas that arise in a Cartesian coordinate system.

Paraxial light distribution in the focal region of a lens: a comparison of several analytical solutions and a numerical result

NASA Astrophysics Data System (ADS)

Wu, Yang; Kelly, Damien P.

2014-12-01

The distribution of the complex field in the focal region of a lens is a classical optical diffraction problem. Today, it remains of significant theoretical importance for understanding the properties of imaging systems. In the paraxial regime, it is possible to find analytical solutions in the neighborhood of the focus, when a plane wave is incident on a focusing lens whose finite extent is limited by a circular aperture. For example, in Born and Wolf's treatment of this problem, two different, but mathematically equivalent analytical solutions, are presented that describe the 3D field distribution using infinite sums of ? and ? type Lommel functions. An alternative solution expresses the distribution in terms of Zernike polynomials, and was presented by Nijboer in 1947. More recently, Cao derived an alternative analytical solution by expanding the Fresnel kernel using a Taylor series expansion. In practical calculations, however, only a finite number of terms from these infinite series expansions is actually used to calculate the distribution in the focal region. In this manuscript, we compare and contrast each of these different solutions to a numerically calculated result, paying particular attention to how quickly each solution converges for a range of different spatial locations behind the focusing lens. We also examine the time taken to calculate each of the analytical solutions. The numerical solution is calculated in a polar coordinate system and is semi-analytic. The integration over the angle is solved analytically, while the radial coordinate is sampled with a sampling interval of ? and then numerically integrated. This produces an infinite set of replicas in the diffraction plane, that are located in circular rings centered at the optical axis and each with radii given by ?, where ? is the replica order. These circular replicas are shown to be fundamentally different from the replicas that arise in a Cartesian coordinate system.

Kinematics and dynamics of salt movement driven by sub-salt normal faulting and supra-salt sediment accumulation - combined analogue experiments and analytical calculations

NASA Astrophysics Data System (ADS)

Warsitzka, Michael; Kukowski, Nina; Kley, Jonas

2017-04-01

In extensional sedimentary basins, the movement of ductile salt is mainly controlled by the vertical displacement of the salt layer, differential loading due to syn-kinematic deposition, and tectonic shearing at the top and the base of the salt layer. During basement normal faulting, salt either tends to flow downward to the basin centre driven by its own weight or it is squeezed upward due to differential loading. In analogue experiments and analytical models, we address the interplay between normal faulting of the sub-salt basement, compaction and density inversion of the supra-salt cover and the kinematic response of the ductile salt layer. The analogue experiments consist of a ductile substratum (silicone putty) beneath a denser cover layer (sand mixture). Both layers are displaced by normal faults mimicked through a downward moving block within the rigid base of the experimental apparatus and the resulting flow patterns in the ductile layer are monitored and analysed. In the computational models using an analytical approximative solution of the Navier-Stokes equation, the steady-state flow velocity in an idealized natural salt layer is calculated in order to evaluate how flow patterns observed in the analogue experiments can be translated to nature. The analytical calculations provide estimations of the prevailing direction and velocity of salt flow above a sub-salt normal fault. The results of both modelling approaches show that under most geological conditions salt moves downwards to the hanging wall side as long as vertical offset and compaction of the cover layer are small. As soon as an effective average density of the cover is exceeded, the direction of the flow velocity reverses and the viscous material is squeezed towards the elevated footwall side. The analytical models reveal that upward flow occurs even if the average density of the overburden does not exceed the density of salt. By testing various scenarios with different layer thicknesses, displacement rate or lithological parameters of the cover, our models suggest that the reversal of material flow usually requires vertical displacements between 700 and 2000 m. The transition from downward to upward flow occurs at smaller fault displacements, if the initial overburden thickness and the overburden density are high and if sedimentation rate keeps pace with the displacement rate of the sub-salt normal fault.

Ranking of options of real estate use by expert assessments mathematical processing

NASA Astrophysics Data System (ADS)

Lepikhina, O. Yu; Skachkova, M. E.; Mihaelyan, T. A.

2018-05-01

The article is devoted to the development of the real estate assessment concept. In conditions of multivariate using of the real estate method based on calculating, the integral indicator of each variant’s efficiency is proposed. In order to calculate weights of criteria of the efficiency expert method, Analytic hierarchy process and its mathematical support are used. The method allows fulfilling ranking of alternative types of real estate use in dependence of their efficiency. The method was applied for one of the land parcels located on Primorsky district in Saint Petersburg.

Gradient-based multiconfiguration Shepard interpolation for generating potential energy surfaces for polyatomic reactions.

PubMed

Tishchenko, Oksana; Truhlar, Donald G

2010-02-28

This paper describes and illustrates a way to construct multidimensional representations of reactive potential energy surfaces (PESs) by a multiconfiguration Shepard interpolation (MCSI) method based only on gradient information, that is, without using any Hessian information from electronic structure calculations. MCSI, which is called multiconfiguration molecular mechanics (MCMM) in previous articles, is a semiautomated method designed for constructing full-dimensional PESs for subsequent dynamics calculations (classical trajectories, full quantum dynamics, or variational transition state theory with multidimensional tunneling). The MCSI method is based on Shepard interpolation of Taylor series expansions of the coupling term of a 2 x 2 electronically diabatic Hamiltonian matrix with the diagonal elements representing nonreactive analytical PESs for reactants and products. In contrast to the previously developed method, these expansions are truncated in the present version at the first order, and, therefore, no input of electronic structure Hessians is required. The accuracy of the interpolated energies is evaluated for two test reactions, namely, the reaction OH+H(2)-->H(2)O+H and the hydrogen atom abstraction from a model of alpha-tocopherol by methyl radical. The latter reaction involves 38 atoms and a 108-dimensional PES. The mean unsigned errors averaged over a wide range of representative nuclear configurations (corresponding to an energy range of 19.5 kcal/mol in the former case and 32 kcal/mol in the latter) are found to be within 1 kcal/mol for both reactions, based on 13 gradients in one case and 11 in the other. The gradient-based MCMM method can be applied for efficient representations of multidimensional PESs in cases where analytical electronic structure Hessians are too expensive or unavailable, and it provides new opportunities to employ high-level electronic structure calculations for dynamics at an affordable cost.

The contour-buildup algorithm to calculate the analytical molecular surface.

PubMed

Totrov, M; Abagyan, R

1996-01-01

A new algorithm is presented to calculate the analytical molecular surface defined as a smooth envelope traced out by the surface of a probe sphere rolled over the molecule. The core of the algorithm is the sequential build up of multi-arc contours on the van der Waals spheres. This algorithm yields substantial reduction in both memory and time requirements of surface calculations. Further, the contour-buildup principle is intrinsically "local", which makes calculations of the partial molecular surfaces even more efficient. Additionally, the algorithm is equally applicable not only to convex patches, but also to concave triangular patches which may have complex multiple intersections. The algorithm permits the rigorous calculation of the full analytical molecular surface for a 100-residue protein in about 2 seconds on an SGI indigo with R4400++ processor at 150 Mhz, with the performance scaling almost linearly with the protein size. The contour-buildup algorithm is faster than the original Connolly algorithm an order of magnitude.

First-and Second-Order Displacement Transfer Functions for Structural Shape Calculations Using Analytically Predicted Surface Strains

NASA Technical Reports Server (NTRS)

Ko, William L.; Fleischer, Van Tran

2012-01-01

New first- and second-order displacement transfer functions have been developed for deformed shape calculations of nonuniform cross-sectional beam structures such as aircraft wings. The displacement transfer functions are expressed explicitly in terms of beam geometrical parameters and surface strains (uniaxial bending strains) obtained at equally spaced strain stations along the surface of the beam structure. By inputting the measured or analytically calculated surface strains into the displacement transfer functions, one could calculate local slopes, deflections, and cross-sectional twist angles of the nonuniform beam structure for mapping the overall structural deformed shapes for visual display. The accuracy of deformed shape calculations by the first- and second-order displacement transfer functions are determined by comparing these values to the analytically predicted values obtained from finite element analyses. This comparison shows that the new displacement transfer functions could quite accurately calculate the deformed shapes of tapered cantilever tubular beams with different tapered angles. The accuracy of the present displacement transfer functions also are compared to those of the previously developed displacement transfer functions.

Bi-local holography in the SYK model: Perturbations

DOE PAGES

Jevicki, Antal; Suzuki, Kenta

2016-11-08

We continue the study of the Sachdev-Ye-Kitaev model in the Large N limit. Following our formulation in terms of bi-local collective fields with dynamical reparametrization symmetry, we perform perturbative calculations around the conformal IR point. As a result, these are based on an ε expansion which allows for analytical evaluation of correlators and finite temperature quantities.

Evaporative segregation in 80% Ni-20% Cr and 60% Fe-40% Ni alloys

NASA Technical Reports Server (NTRS)

Gupta, K. P.; Mukherjee, J. L.; Li, C. H.

1974-01-01

An analytical approach is outlined to calculate the evaporative segregation behavior in metallic alloys. The theoretical predictions are based on a 'normal' evaporation model and have been examined for Fe-Ni and Ni-Cr alloys. A fairly good agreement has been found between the predicted values and the experimental results found in the literature.

igun - A program for the simulation of positive ion extraction including magnetic fields

NASA Astrophysics Data System (ADS)

Becker, R.; Herrmannsfeldt, W. B.

1992-04-01

igun is a program for the simulation of positive ion extraction from plasmas. It is based on the well known program egun for the calculation of electron and ion trajectories in electron guns and lenses. The mathematical treatment of the plasma sheath is based on a simple analytical model, which provides a numerically stable calculation of the sheath potentials. In contrast to other ion extraction programs, igun is able to determine the extracted ion current in succeeding cycles of iteration by itself. However, it is also possible to set values of current, plasma density, or ion current density. Either axisymmetric or rectangular coordinates can be used, including axisymmetric or transverse magnetic fields.

Optimal combining of ground-based sensors for the purpose of validating satellite-based rainfall estimates

NASA Technical Reports Server (NTRS)

Krajewski, Witold F.; Rexroth, David T.; Kiriaki, Kiriakie

1991-01-01

Two problems related to radar rainfall estimation are described. The first part is a description of a preliminary data analysis for the purpose of statistical estimation of rainfall from multiple (radar and raingage) sensors. Raingage, radar, and joint radar-raingage estimation is described, and some results are given. Statistical parameters of rainfall spatial dependence are calculated and discussed in the context of optimal estimation. Quality control of radar data is also described. The second part describes radar scattering by ellipsoidal raindrops. An analytical solution is derived for the Rayleigh scattering regime. Single and volume scattering are presented. Comparison calculations with the known results for spheres and oblate spheroids are shown.

Time Analysis of Building Dynamic Response Under Seismic Action. Part 1: Theoretical Propositions

NASA Astrophysics Data System (ADS)

Ufimtcev, E. M.

2017-11-01

The first part of the article presents the main provisions of the analytical approach - the time analysis method (TAM) developed for the calculation of the elastic dynamic response of rod structures as discrete dissipative systems (DDS) and based on the investigation of the characteristic matrix quadratic equation. The assumptions adopted in the construction of the mathematical model of structural oscillations as well as the features of seismic forces’ calculating and recording based on the data of earthquake accelerograms are given. A system to resolve equations is given to determine the nodal (kinematic and force) response parameters as well as the stress-strain state (SSS) parameters of the system’s rods.

Analytical dose modeling for preclinical proton irradiation of millimetric targets.

PubMed

Vanstalle, Marie; Constanzo, Julie; Karakaya, Yusuf; Finck, Christian; Rousseau, Marc; Brasse, David

2018-01-01

Due to the considerable development of proton radiotherapy, several proton platforms have emerged to irradiate small animals in order to study the biological effectiveness of proton radiation. A dedicated analytical treatment planning tool was developed in this study to accurately calculate the delivered dose given the specific constraints imposed by the small dimensions of the irradiated areas. The treatment planning system (TPS) developed in this study is based on an analytical formulation of the Bragg peak and uses experimental range values of protons. The method was validated after comparison with experimental data from the literature and then compared to Monte Carlo simulations conducted using Geant4. Three examples of treatment planning, performed with phantoms made of water targets and bone-slab insert, were generated with the analytical formulation and Geant4. Each treatment planning was evaluated using dose-volume histograms and gamma index maps. We demonstrate the value of the analytical function for mouse irradiation, which requires a targeting accuracy of 0.1 mm. Using the appropriate database, the analytical modeling limits the errors caused by misestimating the stopping power. For example, 99% of a 1-mm tumor irradiated with a 24-MeV beam receives the prescribed dose. The analytical dose deviations from the prescribed dose remain within the dose tolerances stated by report 62 of the International Commission on Radiation Units and Measurements for all tested configurations. In addition, the gamma index maps show that the highly constrained targeting accuracy of 0.1 mm for mouse irradiation leads to a significant disagreement between Geant4 and the reference. This simulated treatment planning is nevertheless compatible with a targeting accuracy exceeding 0.2 mm, corresponding to rat and rabbit irradiations. Good dose accuracy for millimetric tumors is achieved with the analytical calculation used in this work. These volume sizes are typical in mouse models for radiation studies. Our results demonstrate that the choice of analytical rather than simulated treatment planning depends on the animal model under consideration. © 2017 American Association of Physicists in Medicine.

Validation of an advanced analytical procedure applied to the measurement of environmental radioactivity.

PubMed

Thanh, Tran Thien; Vuong, Le Quang; Ho, Phan Long; Chuong, Huynh Dinh; Nguyen, Vo Hoang; Tao, Chau Van

2018-04-01

In this work, an advanced analytical procedure was applied to calculate radioactivity in spiked water samples in a close geometry gamma spectroscopy. It included MCNP-CP code in order to calculate the coincidence summing correction factor (CSF). The CSF results were validated by a deterministic method using ETNA code for both p-type HPGe detectors. It showed that a good agreement for both codes. Finally, the validity of the developed procedure was confirmed by a proficiency test to calculate the activities of various radionuclides. The results of the radioactivity measurement with both detectors using the advanced analytical procedure were received the ''Accepted'' statuses following the proficiency test. Copyright © 2018 Elsevier Ltd. All rights reserved.

One- and two-center ETF-integrals of first order in relativistic calculation of NMR parameters

NASA Astrophysics Data System (ADS)

Slevinsky, R. M.; Temga, T.; Mouattamid, M.; Safouhi, H.

2010-06-01

The present work focuses on the analytical and numerical developments of first-order integrals involved in the relativistic calculation of the shielding tensor using exponential-type functions as a basis set of atomic orbitals. For the analytical development, we use the Fourier integral transformation and practical properties of spherical harmonics and the Rayleigh expansion of the plane wavefunctions. The Fourier transforms of the operators were derived in previous work and they are used for analytical development. In both the one- and two-center integrals, Cauchy's residue theorem is used in the final developments of the analytical expressions, which are shown to be accurate to machine precision.

Semi-analytic valuation of stock loans with finite maturity

NASA Astrophysics Data System (ADS)

Lu, Xiaoping; Putri, Endah R. M.

2015-10-01

In this paper we study stock loans of finite maturity with different dividend distributions semi-analytically using the analytical approximation method in Zhu (2006). Stock loan partial differential equations (PDEs) are established under Black-Scholes framework. Laplace transform method is used to solve the PDEs. Optimal exit price and stock loan value are obtained in Laplace space. Values in the original time space are recovered by numerical Laplace inversion. To demonstrate the efficiency and accuracy of our semi-analytic method several examples are presented, the results are compared with those calculated using existing methods. We also present a calculation of fair service fee charged by the lender for different loan parameters.

Providing solid angle formalism for skyshine calculations.

PubMed

Gossman, Michael S; Pahikkala, A Jussi; Rising, Mary B; McGinley, Patton H

2010-08-17

We detail, derive and correct the technical use of the solid angle variable identified in formal guidance that relates skyshine calculations to dose-equivalent rate. We further recommend it for use with all National Council on Radiation Protection and Measurements (NCRP), Institute of Physics and Engineering in Medicine (IPEM) and similar reports documented. In general, for beams of identical width which have different resulting areas, within ± 1.0 % maximum deviation the analytical pyramidal solution is 1.27 times greater than a misapplied analytical conical solution through all field sizes up to 40 × 40 cm². Therefore, we recommend determining the exact results with the analytical pyramidal solution for square beams and the analytical conical solution for circular beams.

Designing a Double-Pole Nanoscale Relay Based on a Carbon Nanotube: A Theoretical Study

NASA Astrophysics Data System (ADS)

Mu, Weihua; Ou-Yang, Zhong-can; Dresselhaus, Mildred S.

2017-08-01

We theoretically investigate a novel and powerful double-pole nanoscale relay based on a carbon nanotube, which is one of the nanoelectromechanical switches being able to work under the strong nuclear radiation, and analyze the physical mechanism of the operating stages in the operation, including "pull in," "connection," and "pull back," as well as the key factors influencing the efficiency of the devices. We explicitly provide the analytical expression of the two important operation voltages, Vpull in and Vpull back , therefore clearly showing the dependence of the material properties and geometry of the present devices by the analytical method from basic physics, avoiding complex numerical calculations. Our method is easy to use in preparing the design guide for fabricating the present device and other nanoelectromechanical devices.

The added value of thorough economic evaluation of telemedicine networks.

PubMed

Le Goff-Pronost, Myriam; Sicotte, Claude

2010-02-01

This paper proposes a thorough framework for the economic evaluation of telemedicine networks. A standard cost analysis methodology was used as the initial base, similar to the evaluation method currently being applied to telemedicine, and to which we suggest adding subsequent stages that enhance the scope and sophistication of the analytical methodology. We completed the methodology with a longitudinal and stakeholder analysis, followed by the calculation of a break-even threshold, a calculation of the economic outcome based on net present value (NPV), an estimate of the social gain through external effects, and an assessment of the probability of social benefits. In order to illustrate the advantages, constraints and limitations of the proposed framework, we tested it in a paediatric cardiology tele-expertise network. The results demonstrate that the project threshold was not reached after the 4 years of the study. Also, the calculation of the project's NPV remained negative. However, the additional analytical steps of the proposed framework allowed us to highlight alternatives that can make this service economically viable. These included: use over an extended period of time, extending the network to other telemedicine specialties, or including it in the services offered by other community hospitals. In sum, the results presented here demonstrate the usefulness of an economic evaluation framework as a way of offering decision makers the tools they need to make comprehensive evaluations of telemedicine networks.

A theory of the n-i-p silicon solar cell

NASA Technical Reports Server (NTRS)

Goradia, C.; Weinberg, I.; Baraona, C.

1981-01-01

A computer model has been developed, based on an analytical theory of the high base resistivity BSF n(+)(pi)p(+) or p(+)(nu)n(+) silicon solar cell. The model makes very few assumptions and accounts for nonuniform optical generation, generation and recombination in the junction space charge region, and bandgap narrowing in the heavily doped regions. The paper presents calculated results based on this model and compares them to available experimental data. Also discussed is radiation damage in high base resistivity n(+)(pi)p(+) space solar cells.

Importance of implementing an analytical quality control system in a core laboratory.

PubMed

Marques-Garcia, F; Garcia-Codesal, M F; Caro-Narros, M R; Contreras-SanFeliciano, T

2015-01-01

The aim of the clinical laboratory is to provide useful information for screening, diagnosis and monitoring of disease. The laboratory should ensure the quality of extra-analytical and analytical process, based on set criteria. To do this, it develops and implements a system of internal quality control, designed to detect errors, and compare its data with other laboratories, through external quality control. In this way it has a tool to detect the fulfillment of the objectives set, and in case of errors, allowing corrective actions to be made, and ensure the reliability of the results. This article sets out to describe the design and implementation of an internal quality control protocol, as well as its periodical assessment intervals (6 months) to determine compliance with pre-determined specifications (Stockholm Consensus(1)). A total of 40 biochemical and 15 immunochemical methods were evaluated using three different control materials. Next, a standard operation procedure was planned to develop a system of internal quality control that included calculating the error of the analytical process, setting quality specifications, and verifying compliance. The quality control data were then statistically depicted as means, standard deviations, and coefficients of variation, as well as systematic, random, and total errors. The quality specifications were then fixed and the operational rules to apply in the analytical process were calculated. Finally, our data were compared with those of other laboratories through an external quality assurance program. The development of an analytical quality control system is a highly structured process. This should be designed to detect errors that compromise the stability of the analytical process. The laboratory should review its quality indicators, systematic, random and total error at regular intervals, in order to ensure that they are meeting pre-determined specifications, and if not, apply the appropriate corrective actions. Copyright © 2015 SECA. Published by Elsevier Espana. All rights reserved.

Size effects on the martensitic phase transformation of NiTi nanograins

NASA Astrophysics Data System (ADS)

Waitz, T.; Antretter, T.; Fischer, F. D.; Simha, N. K.; Karnthaler, H. P.

2007-02-01

The analysis of nanocrystalline NiTi by transmission electron microscopy (TEM) shows that the martensitic transformation proceeds by the formation of atomic-scale twins. Grains of a size less than about 50 nm do not transform to martensite even upon large undercooling. A systematic investigation of these phenomena was carried out elucidating the influence of the grain size on the energy barrier of the transformation. Based on the experiment, nanograins were modeled as spherical inclusions containing (0 0 1) compound twinned martensite. Decomposition of the transformation strains of the inclusions into a shear eigenstrain and a normal eigenstrain facilitates the analytical calculation of shear and normal strain energies in dependence of grain size, twin layer width and elastic properties. Stresses were computed analytically for special cases, otherwise numerically. The shear stresses that alternate from twin layer to twin layer are concentrated at the grain boundaries causing a contribution to the strain energy scaling with the surface area of the inclusion, whereas the strain energy induced by the normal components of the transformation strain and the temperature dependent chemical free energy scale with the volume of the inclusion. In the nanograins these different energy contributions were calculated which allow to predict a critical grain size below which the martensitic transformation becomes unlikely. Finally, the experimental result of the atomic-scale twinning can be explained by analytical calculations that account for the transformation-opposing contributions of the shear strain and the twin boundary energy of the twin-banded morphology of martensitic nanograins.

Accurate Estimate of Some Propagation Characteristics for the First Higher Order Mode in Graded Index Fiber with Simple Analytic Chebyshev Method

NASA Astrophysics Data System (ADS)

Dutta, Ivy; Chowdhury, Anirban Roy; Kumbhakar, Dharmadas

2013-03-01

Using Chebyshev power series approach, accurate description for the first higher order (LP11) mode of graded index fibers having three different profile shape functions are presented in this paper and applied to predict their propagation characteristics. These characteristics include fractional power guided through the core, excitation efficiency and Petermann I and II spot sizes with their approximate analytic formulations. We have shown that where two and three Chebyshev points in LP11 mode approximation present fairly accurate results, the values based on our calculations involving four Chebyshev points match excellently with available exact numerical results.

Stress state estimation in multilayer support of vertical shafts, considering off-design cross-sectional deformation

NASA Astrophysics Data System (ADS)

Antsiferov, SV; Sammal, AS; Deev, PV

2018-03-01

To determine the stress-strain state of multilayer support of vertical shafts, including cross-sectional deformation of the tubing rings as against the design, the authors propose an analytical method based on the provision of the mechanics of underground structures and surrounding rock mass as the elements of an integrated deformable system. The method involves a rigorous solution of the corresponding problem of elasticity, obtained using the mathematical apparatus of the theory of analytic functions of a complex variable. The design method is implemented as a software program allowing multivariate applied computation. Examples of the calculation are given.

Analytic expressions for the black-sky and white-sky albedos of the cosine lobe model.

PubMed

Goodin, Christopher

2013-05-01

The cosine lobe model is a bidirectional reflectance distribution function (BRDF) that is commonly used in computer graphics to model specular reflections. The model is both simple and physically plausible, but physical quantities such as albedo have not been related to the parameterization of the model. In this paper, analytic expressions for calculating the black-sky and white-sky albedos from the cosine lobe BRDF model with integer exponents will be derived, to the author's knowledge for the first time. These expressions for albedo can be used to place constraints on physics-based simulations of radiative transfer such as high-fidelity ray-tracing simulations.

Identification of oxidative coupling products of xylenols arising from laboratory-scale phytoremediation.

PubMed

Poerschmann, J; Schultze-Nobre, L; Ebert, R U; Górecki, T

2015-01-01

Oxidative coupling reactions take place during the passage of xylenols through a laboratory-scale helophyte-based constructed wetland system. Typical coupling product groups including tetramethyl-[1,1'-biphenyl] diols and tetramethyl diphenylether monools as stable organic intermediates could be identified by a combination of pre-chromatographic derivatization and GC/MS analysis. Structural assignment of individual analytes was performed by an increment system developed by Zenkevich to pre-calculate retention sequences. The most abundant analyte turned out to be 3,3',5,5'-tetramethyl-[1,1'-biphenyl]-4,4'-diol, which can be formed by a combination of radicals based on 2,6-xylenol or by an attack of a 2,6-xylenol-based radical on 2,6-xylenol. Organic intermediates originating from oxidative coupling could also be identified in anaerobic constructed wetland systems. This finding suggested the presence of (at least partly) oxic conditions in the rhizosphere. Copyright © 2014 Elsevier Ltd. All rights reserved.

Theory of the high base resistivity n(+)pp(+) silicon solar cell and its application to radiation damage effects

NASA Technical Reports Server (NTRS)

Goradia, C.; Weinberg, I.

1985-01-01

Particulate radiation in space is a principal source of silicon solar cell degradation, and an investigation of cell radiation damage at higher base resistivities appears to have implication toward increasing solar cell and, therefore, useful satellite lifetimes in the space environment. However, contrary to expectations, it has been found that for cells with resistivities of 84 and 1250 ohm cm, the radiation resistance decreases as cell base resistivity increases. An analytical solar-cell computer model was developed with the objective to determine the reasons for this unexpected behavior. The present paper has the aim to describe the analytical model and its use in interpreting the behavior, under irradiation, of high-resistivity solar cells. Attention is given to boundary conditions at the space-charge region edges, cell currents, cell voltages, the generation of the theoretical I-V characteristic, experimental results, and computer calculations.

Dynamic cues for whisker-based object localization: An analytical solution to vibration during active whisker touch

PubMed Central

Vaxenburg, Roman; Wyche, Isis; Svoboda, Karel; Efros, Alexander L.

2018-01-01

Vibrations are important cues for tactile perception across species. Whisker-based sensation in mice is a powerful model system for investigating mechanisms of tactile perception. However, the role vibration plays in whisker-based sensation remains unsettled, in part due to difficulties in modeling the vibration of whiskers. Here, we develop an analytical approach to calculate the vibrations of whiskers striking objects. We use this approach to quantify vibration forces during active whisker touch at a range of locations along the whisker. The frequency and amplitude of vibrations evoked by contact are strongly dependent on the position of contact along the whisker. The magnitude of vibrational shear force and bending moment is comparable to quasi-static forces. The fundamental vibration frequencies are in a detectable range for mechanoreceptor properties and below the maximum spike rates of primary sensory afferents. These results suggest two dynamic cues exist that rodents can use for object localization: vibration frequency and comparison of vibrational to quasi-static force magnitude. These complement the use of quasi-static force angle as a distance cue, particularly for touches close to the follicle, where whiskers are stiff and force angles hardly change during touch. Our approach also provides a general solution to calculation of whisker vibrations in other sensing tasks. PMID:29584719

Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory

NASA Astrophysics Data System (ADS)

Datta, Dipayan; Kossmann, Simone; Neese, Frank

2016-09-01

The domain-based local pair-natural orbital coupled-cluster (DLPNO-CC) theory has recently emerged as an efficient and powerful quantum-chemical method for the calculation of energies of molecules comprised of several hundred atoms. It has been demonstrated that the DLPNO-CC approach attains the accuracy of a standard canonical coupled-cluster calculation to about 99.9% of the basis set correlation energy while realizing linear scaling of the computational cost with respect to system size. This is achieved by combining (a) localized occupied orbitals, (b) large virtual orbital correlation domains spanned by the projected atomic orbitals (PAOs), and (c) compaction of the virtual space through a truncated pair natural orbital (PNO) basis. In this paper, we report on the implementation of an analytic scheme for the calculation of the first derivatives of the DLPNO-CC energy for basis set independent perturbations within the singles and doubles approximation (DLPNO-CCSD) for closed-shell molecules. Perturbation-independent one-particle density matrices have been implemented in order to account for the response of the CC wave function to the external perturbation. Orbital-relaxation effects due to external perturbation are not taken into account in the current implementation. We investigate in detail the dependence of the computed first-order electrical properties (e.g., dipole moment) on the three major truncation parameters used in a DLPNO-CC calculation, namely, the natural orbital occupation number cutoff used for the construction of the PNOs, the weak electron-pair cutoff, and the domain size cutoff. No additional truncation parameter has been introduced for property calculation. We present benchmark calculations on dipole moments for a set of 10 molecules consisting of 20-40 atoms. We demonstrate that 98%-99% accuracy relative to the canonical CCSD results can be consistently achieved in these calculations. However, this comes with the price of tightening the threshold for the natural orbital occupation number cutoff by an order of magnitude compared to the DLPNO-CCSD energy calculations.

The COOLER Code: A Novel Analytical Approach to Calculate Subcellular Energy Deposition by Internal Electron Emitters.

PubMed

Siragusa, Mattia; Baiocco, Giorgio; Fredericia, Pil M; Friedland, Werner; Groesser, Torsten; Ottolenghi, Andrea; Jensen, Mikael

2017-08-01

COmputation Of Local Electron Release (COOLER), a software program has been designed for dosimetry assessment at the cellular/subcellular scale, with a given distribution of administered low-energy electron-emitting radionuclides in cellular compartments, which remains a critical step in risk/benefit analysis for advancements in internal radiotherapy. The software is intended to overcome the main limitations of the medical internal radiation dose (MIRD) formalism for calculations of cellular S-values (i.e., dose to a target region in the cell per decay in a given source region), namely, the use of the continuous slowing down approximation (CSDA) and the assumption of a spherical cell geometry. To this aim, we developed an analytical approach, entrusted to a MATLAB-based program, using as input simulated data for electron spatial energy deposition directly derived from full Monte Carlo track structure calculations with PARTRAC. Results from PARTRAC calculations on electron range, stopping power and residual energy versus traveled distance curves are presented and, when useful for implementation in COOLER, analytical fit functions are given. Example configurations for cells in different culture conditions (V79 cells in suspension or adherent culture) with realistic geometrical parameters are implemented for use in the tool. Finally, cellular S-value predictions by the newly developed code are presented for different cellular geometries and activity distributions (uniform activity in the nucleus, in the entire cell or on the cell surface), validated against full Monte Carlo calculations with PARTRAC, and compared to MIRD standards, as well as results based on different track structure calculations (Geant4-DNA). The largest discrepancies between COOLER and MIRD predictions were generally found for electrons between 25 and 30 keV, where the magnitude of disagreement in S-values can vary from 50 to 100%, depending on the activity distribution. In calculations for activity distribution on the cell surface, MIRD predictions appeared to fail the most. The proposed method is suitable for Auger-cascade electrons, but can be extended to any energy of interest and to beta spectra; as an example, the 3 H case is also discussed. COOLER is intended to be accessible to everyone (preclinical and clinical researchers included), and may provide important information for the selection of radionuclides, the interpretation of radiobiological or preclinical results, and the general establishment of doses in any scenario, e.g., with cultured cells in the laboratory or with therapeutic or diagnostic applications. The software will be made available for download from the DTU-Nutech website: http://www.nutech.dtu.dk/ .

Analytical and experimental studies of natural vibrations modes of ring-stiffened truncated-cone shells with variable theoretical ring fixity

NASA Technical Reports Server (NTRS)

Naumann, E. C.; Catherines, D. S.; Walton, W. C., Jr.

1971-01-01

Experimental and analytical investigations of the vibratory behavior of ring-stiffened truncated-cone shells are described. Vibration tests were conducted on 60 deg conical shells having up to four ring stiffeners and for free-free and clamped-free edge constraints and 9 deg conical shells, for two thicknesses, each with two angle rings and for free-free, free-clamped, and clamped-clamped edge constraints. The analytical method is based on linear thin shell theory, employing the Rayleigh-Ritz method. Discrete rings are represented as composed of one or more segments, each of which is a short truncated-cone shell of uniform thickness. Equations of constraint are used to join a ring and shell along a circumferential line connection. Excellent agreement was obtained for comparisons of experimental and calculated frequencies.

Systematic and simulation-free coarse graining of homopolymer melts: a relative-entropy-based study.

PubMed

Yang, Delian; Wang, Qiang

2015-09-28

We applied the systematic and simulation-free strategy proposed in our previous work (D. Yang and Q. Wang, J. Chem. Phys., 2015, 142, 054905) to the relative-entropy-based (RE-based) coarse graining of homopolymer melts. RE-based coarse graining provides a quantitative measure of the coarse-graining performance and can be used to select the appropriate analytic functional forms of the pair potentials between coarse-grained (CG) segments, which are more convenient to use than the tabulated (numerical) CG potentials obtained from structure-based coarse graining. In our general coarse-graining strategy for homopolymer melts using the RE framework proposed here, the bonding and non-bonded CG potentials are coupled and need to be solved simultaneously. Taking the hard-core Gaussian thread model (K. S. Schweizer and J. G. Curro, Chem. Phys., 1990, 149, 105) as the original system, we performed RE-based coarse graining using the polymer reference interaction site model theory under the assumption that the intrachain segment pair correlation functions of CG systems are the same as those in the original system, which de-couples the bonding and non-bonded CG potentials and simplifies our calculations (that is, we only calculated the latter). We compared the performance of various analytic functional forms of non-bonded CG pair potential and closures for CG systems in RE-based coarse graining, as well as the structural and thermodynamic properties of original and CG systems at various coarse-graining levels. Our results obtained from RE-based coarse graining are also compared with those from structure-based coarse graining.

Enhancing the chemical selectivity in discovery-based analysis with tandem ionization time-of-flight mass spectrometry detection for comprehensive two-dimensional gas chromatography.

PubMed

Freye, Chris E; Moore, Nicholas R; Synovec, Robert E

2018-02-16

The complementary information provided by tandem ionization time-of-flight mass spectrometry (TI-TOFMS) is investigated for comparative discovery-based analysis, when coupled with comprehensive two-dimensional gas chromatography (GC × GC). The TI conditions implemented were a hard ionization energy (70 eV) concurrently collected with a soft ionization energy (14 eV). Tile-based Fisher ratio (F-ratio) analysis is used to analyze diesel fuel spiked with twelve analytes at a nominal concentration of 50 ppm. F-ratio analysis is a supervised discovery-based technique that compares two different sample classes, in this case spiked and unspiked diesel, to reduce the complex GC × GC-TI-TOFMS data into a hit list of class distinguishing analyte features. Hit lists of the 70 eV and 14 eV data sets, and the single hit list produced when the two data sets are fused together, are all investigated. For the 70 eV hit list, eleven of the twelve analytes were found in the top thirteen hits. For the 14 eV hit list, nine of the twelve analytes were found in the top nine hits, with the other three analytes either not found or well down the hit list. As expected, the F-ratios per m/z used to calculate each average F-ratio per hit were generally smaller fragment ions for the 70 eV data set, while the larger fragment ions were emphasized in the 14 eV data set, supporting the notion that complementary information was provided. The discovery rate was improved when F-ratio analysis was performed on the fused data sets resulted in eleven of the twelve analytes being at the top of the single hit list. Using PARAFAC, analytes that were "discovered" were deconvoluted in order to obtain their identification via match values (MV). Location of the analytes and the "F-ratio spectra" obtained from F-ratio analysis were used to guide the deconvolution. Eight of the twelve analytes where successfully deconvoluted and identified using the in-house library for the 70 eV data set. PARAFAC deconvolution of the two separate data sets provided increased confidence in identification of "discovered" analytes. Herein, we explore the limit of analyte discovery and limit of analyte identification, and demonstrate a general workflow for the investigation of key chemical features in complex samples. Copyright © 2018 Elsevier B.V. All rights reserved.

Temperature distribution of a simplified rotor due to a uniform heat source

NASA Astrophysics Data System (ADS)

Welzenbach, Sarah; Fischer, Tim; Meier, Felix; Werner, Ewald; kyzy, Sonun Ulan; Munz, Oliver

2018-03-01

In gas turbines, high combustion efficiency as well as operational safety are required. Thus, labyrinth seal systems with honeycomb liners are commonly used. In the case of rubbing events in the seal system, the components can be damaged due to cyclic thermal and mechanical loads. Temperature differences occurring at labyrinth seal fins during rubbing events can be determined by considering a single heat source acting periodically on the surface of a rotating cylinder. Existing literature analysing the temperature distribution on rotating cylindrical bodies due to a stationary heat source is reviewed. The temperature distribution on the circumference of a simplified labyrinth seal fin is calculated using an available and easy to implement analytical approach. A finite element model of the simplified labyrinth seal fin is created and the numerical results are compared to the analytical results. The temperature distributions calculated by the analytical and the numerical approaches coincide for low sliding velocities, while there are discrepancies of the calculated maximum temperatures for higher sliding velocities. The use of the analytical approach allows the conservative estimation of the maximum temperatures arising in labyrinth seal fins during rubbing events. At the same time, high calculation costs can be avoided.

Calibrant-Free Analyte Quantitation via a Variable Velocity Flow Cell.

PubMed

Beck, Jason G; Skuratovsky, Aleksander; Granger, Michael C; Porter, Marc D

2017-01-17

In this paper, we describe a novel method for analyte quantitation that does not rely on calibrants, internal standards, or calibration curves but, rather, leverages the relationship between disparate and predictable surface-directed analyte flux to an array of sensing addresses and a measured resultant signal. To reduce this concept to practice, we fabricated two flow cells such that the mean linear fluid velocity, U, was varied systematically over an array of electrodes positioned along the flow axis. This resulted in a predictable variation of the address-directed flux of a redox analyte, ferrocenedimethanol (FDM). The resultant limiting currents measured at a series of these electrodes, and accurately described by a convective-diffusive transport model, provided a means to calculate an "unknown" concentration without the use of calibrants, internal standards, or a calibration curve. Furthermore, the experiment and concentration calculation only takes minutes to perform. Deviation in calculated FDM concentrations from true values was minimized to less than 0.5% when empirically derived values of U were employed.

The special case of the 2 × 2 table: asymptotic unconditional McNemar test can be used to estimate sample size even for analysis based on GEE.

PubMed

Borkhoff, Cornelia M; Johnston, Patrick R; Stephens, Derek; Atenafu, Eshetu

2015-07-01

Aligning the method used to estimate sample size with the planned analytic method ensures the sample size needed to achieve the planned power. When using generalized estimating equations (GEE) to analyze a paired binary primary outcome with no covariates, many use an exact McNemar test to calculate sample size. We reviewed the approaches to sample size estimation for paired binary data and compared the sample size estimates on the same numerical examples. We used the hypothesized sample proportions for the 2 × 2 table to calculate the correlation between the marginal proportions to estimate sample size based on GEE. We solved the inside proportions based on the correlation and the marginal proportions to estimate sample size based on exact McNemar, asymptotic unconditional McNemar, and asymptotic conditional McNemar. The asymptotic unconditional McNemar test is a good approximation of GEE method by Pan. The exact McNemar is too conservative and yields unnecessarily large sample size estimates than all other methods. In the special case of a 2 × 2 table, even when a GEE approach to binary logistic regression is the planned analytic method, the asymptotic unconditional McNemar test can be used to estimate sample size. We do not recommend using an exact McNemar test. Copyright © 2015 Elsevier Inc. All rights reserved.

Treecode-based generalized Born method

NASA Astrophysics Data System (ADS)

Xu, Zhenli; Cheng, Xiaolin; Yang, Haizhao

2011-02-01

We have developed a treecode-based O(Nlog N) algorithm for the generalized Born (GB) implicit solvation model. Our treecode-based GB (tGB) is based on the GBr6 [J. Phys. Chem. B 111, 3055 (2007)], an analytical GB method with a pairwise descreening approximation for the R6 volume integral expression. The algorithm is composed of a cutoff scheme for the effective Born radii calculation, and a treecode implementation of the GB charge-charge pair interactions. Test results demonstrate that the tGB algorithm can reproduce the vdW surface based Poisson solvation energy with an average relative error less than 0.6% while providing an almost linear-scaling calculation for a representative set of 25 proteins with different sizes (from 2815 atoms to 65456 atoms). For a typical system of 10k atoms, the tGB calculation is three times faster than the direct summation as implemented in the original GBr6 model. Thus, our tGB method provides an efficient way for performing implicit solvent GB simulations of larger biomolecular systems at longer time scales.

Coping with matrix effects in headspace solid phase microextraction gas chromatography using multivariate calibration strategies.

PubMed

Ferreira, Vicente; Herrero, Paula; Zapata, Julián; Escudero, Ana

2015-08-14

SPME is extremely sensitive to experimental parameters affecting liquid-gas and gas-solid distribution coefficients. Our aims were to measure the weights of these factors and to design a multivariate strategy based on the addition of a pool of internal standards, to minimize matrix effects. Synthetic but real-like wines containing selected analytes and variable amounts of ethanol, non-volatile constituents and major volatile compounds were prepared following a factorial design. The ANOVA study revealed that even using a strong matrix dilution, matrix effects are important and additive with non-significant interaction effects and that it is the presence of major volatile constituents the most dominant factor. A single internal standard provided a robust calibration for 15 out of 47 analytes. Then, two different multivariate calibration strategies based on Partial Least Square Regression were run in order to build calibration functions based on 13 different internal standards able to cope with matrix effects. The first one is based in the calculation of Multivariate Internal Standards (MIS), linear combinations of the normalized signals of the 13 internal standards, which provide the expected area of a given unit of analyte present in each sample. The second strategy is a direct calibration relating concentration to the 13 relative areas measured in each sample for each analyte. Overall, 47 different compounds can be reliably quantified in a single fully automated method with overall uncertainties better than 15%. Copyright © 2015 Elsevier B.V. All rights reserved.

Making Optical-Fiber Chemical Detectors More Sensitive

NASA Technical Reports Server (NTRS)

Rogowski, Robert S.; Egalon, Claudio O.

1993-01-01

Calculations based on exact theory of optical fiber shown how to increase optical efficiency and sensitivity of active-cladding step-index-profile optical-fiber fluorosensor using evanescent wave coupling. Optical-fiber fluorosensor contains molecules fluorescing when illuminated by suitable light in presence of analyte. Fluorescence coupled into and launched along core by evanescent-wave interaction. Efficiency increases with difference in refractive indices.

A Comprehensive Application to Assist in Acid-Base Titration Self-Learning: An Approach for High School and Undergraduate Students

ERIC Educational Resources Information Center

Gonza´lez-Go´mez, David; Rodríguez, Diego Airado; Can~ada-Can~ada, Florentina; Jeong, Jin Su

2015-01-01

Currently, there are a number of educational applications that allow students to reinforce theoretical or numerical concepts through an interactive way. More precisely, in the field of the analytical chemistry, MATLAB has been widely used to write easy-to-implement code, facilitating complex performances and/or tedious calculations. The main…

SS-HORSE method for studying resonances

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

Blokhintsev, L. D.; Mazur, A. I.; Mazur, I. A., E-mail: 008043@pnu.edu.ru

A new method for analyzing resonance states based on the Harmonic-Oscillator Representation of Scattering Equations (HORSE) formalism and analytic properties of partial-wave scattering amplitudes is proposed. The method is tested by applying it to the model problem of neutral-particle scattering and can be used to study resonance states on the basis of microscopic calculations performed within various versions of the shell model.

Band-Limited Wavefront Reconstruction with Unity Frequency Response from Shack-Hartmann Slopes Measurements

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

Bahk, S.-W.

2008-06-17

The analytic frequency responses of the traditional wavefront reconstructors of Hudgin, Fried, and Southwell are presented, which exhibit amplification or attenuation of the original signal at high spatial frequencies. To overcome this problem, a reconstructor with unity frequency response is developed based on a band-limited derivative calculation. The algorithm is both numerically and experimentally confirmed.

An analytical method of estimating turbine performance

NASA Technical Reports Server (NTRS)

Kochendorfer, Fred D; Nettles, J Cary

1949-01-01

A method is developed by which the performance of a turbine over a range of operating conditions can be analytically estimated from the blade angles and flow areas. In order to use the method, certain coefficients that determine the weight flow and the friction losses must be approximated. The method is used to calculate the performance of the single-stage turbine of a commercial aircraft gas-turbine engine and the calculated performance is compared with the performance indicated by experimental data. For the turbine of the typical example, the assumed pressure losses and the tuning angles give a calculated performance that represents the trends of the experimental performance with reasonable accuracy. The exact agreement between analytical performance and experimental performance is contingent upon the proper selection of a blading-loss parameter.

An analytical approach to obtaining JWL parameters from cylinder tests

NASA Astrophysics Data System (ADS)

Sutton, B. D.; Ferguson, J. W.; Hodgson, A. N.

2017-01-01

An analytical method for determining parameters for the JWL Equation of State from cylinder test data is described. This method is applied to four datasets obtained from two 20.3 mm diameter EDC37 cylinder tests. The calculated pressure-relative volume (p-Vr) curves agree with those produced by hydro-code modelling. The average calculated Chapman-Jouguet (CJ) pressure is 38.6 GPa, compared to the model value of 38.3 GPa; the CJ relative volume is 0.729 for both. The analytical pressure-relative volume curves produced agree with the one used in the model out to the commonly reported expansion of 7 relative volumes, as do the predicted energies generated by integrating under the p-Vr curve. The calculated energy is within 1.6% of that predicted by the model.

Analysis of space charge fields using the Lienard-Wiechert potential and the method of images during the photoemission of the electron beam from the cathode

NASA Astrophysics Data System (ADS)

Salah, Wa'el

2017-01-01

We present a numerical analysis of the space charge effect and the effect of image charge force on the cathode surface for a laser-driven RF-photocathode gun. In this numerical analysis, in the vicinity of the cathode surface, we used an analytical method based on Lienard-Weichert retarded potentials. The analytical method allows us to calculate longitudinal and radial electric fields, and the azimuth magnetic field due to both space charge effect and the effect of the image charge force. We calculate the electro-magnetic fields in the following two conditions for the "ELSA" photoinjector. The first condition is in the progress of photoemission, which corresponds to the inside of the emitted beam, and the second condition is at the end of the photoemission. The electromagnetic fields due to the space charge effect and the effect of the image charge force, and the sum of them, which corresponds to the global electro-magnetic fields, are shown. Based on these numerical results, we discussed the effects of the space charge and the image charge in the immediate vicinity of the cathode.

Estimated Benefits of Variable-Geometry Wing Camber Control for Transport Aircraft

NASA Technical Reports Server (NTRS)

Bolonkin, Alexander; Gilyard, Glenn B.

1999-01-01

Analytical benefits of variable-camber capability on subsonic transport aircraft are explored. Using aerodynamic performance models, including drag as a function of deflection angle for control surfaces of interest, optimal performance benefits of variable camber are calculated. Results demonstrate that if all wing trailing-edge surfaces are available for optimization, drag can be significantly reduced at most points within the flight envelope. The optimization approach developed and illustrated for flight uses variable camber for optimization of aerodynamic efficiency (maximizing the lift-to-drag ratio). Most transport aircraft have significant latent capability in this area. Wing camber control that can affect performance optimization for transport aircraft includes symmetric use of ailerons and flaps. In this paper, drag characteristics for aileron and flap deflections are computed based on analytical and wind-tunnel data. All calculations based on predictions for the subject aircraft and the optimal surface deflection are obtained by simple interpolation for given conditions. An algorithm is also presented for computation of optimal surface deflection for given conditions. Benefits of variable camber for a transport configuration using a simple trailing-edge control surface system can approach more than 10 percent, especially for nonstandard flight conditions. In the cruise regime, the benefit is 1-3 percent.

The use of reference change values in clinical laboratories.

PubMed

Bugdayci, Guler; Oguzman, Hamdi; Arattan, Havva Yasemin; Sasmaz, Guler

2015-01-01

The use of Reference Change Values (RCV) has been advocated as very useful for monitoring individuals. Most of these are performed for monitoring individuals in acute situations and for following up the improvement or deterioration of chronic diseases. In our study, we aimed at evaluating the RCV calculation for 24 clinical chemistry analytes widely used in clinical laboratories and the utilization of this data. Twenty-four serum samples were analyzed with Abbott kits (Abbott Laboratories, Abbott Park, IL, USA), manufactured for use with the Architect c8000 (Abbott Laboratories, Abbott Park, IL, USA) auto-analyzer. We calculated RCV using the following formula: RCV = Z x 2 1/2x (CVA2 + CVw2)1/2. Four reference change values (RCV) were calculated for each analyte using four statistical probabilities (0.95, and 0.99, unidirectional and bidirectional). Moreover, by providing an interval after identifying upper and lower limits with the Reference Change Factor (RCF), serially measured tests were calculated by using two formulas: exp (Z x 2 1/2 x (CV(A)2 + CVw2)½/100) for RCF(UP) and (1/RCF(UP)) for RCF(DOWN). RCVs of these analytes were calculated as 14.63% for glucose, 29.88% for urea, 17.75% for ALP, 53.39% for CK, 46.98% for CK-MB, 21.00% amylase, 8.00% for total protein, 8.70% for albumin, 51.08% for total bilirubin, 86.34% for direct bilirubin, 6.40% for calcium, 15.03% for creatinine, 21.47% for urate, 14.19% for total cholesterol, 46.62% for triglyceride, 20.51% for HDL-cholesterol, 29.59% for AST, 46.31% for ALT, 31.54% for GGT, 20.92% for LDH, 19.75% for inorganic phosphate, 3.05% for sodium, 11.75% for potassium, 4.44% for chloride (RCV, p < 0.05, unidirectionally). We suggest using RCV as well as using population-based reference intervals in clinical laboratories. RCV could be available as a tool for making clinical decision, especially when monitoring individuals.

Prediction and mechanism elucidation of analyte retention on phospholipid stationary phases (IAM-HPLC) by in silico calculated physico-chemical descriptors.

PubMed

Russo, Giacomo; Grumetto, Lucia; Barbato, Francesco; Vistoli, Giulio; Pedretti, Alessandro

2017-03-01

The present study proposes a method for an in silico calculation of phospholipophilicity. Phospholipophilicity is intended as the measure of analyte affinity for phospholipids; it is currently assessed by HPLC measures of analyte retention on phosphatidylcholine-like stationary phases (IAM - Immobilized Artificial Membrane) resulting in log k W IAM values. Due to the amphipathic and electrically charged nature of phospholipids, retention on these stationary phases results from complex mechanisms, being affected not only by lipophilicity (as measured by n-octanol/aqueous phase partition coefficients, log P) but also by the occurrence of polar and/or electrostatic intermolecular interaction forces. Differently from log P, to date no method has been proposed for in silico calculation of log k W IAM . The study is aimed both at shedding new light into the retention mechanism on IAM stationary phases and at offering a high-throughput method to achieve such values. A wide set of physico-chemical and topological properties were taken into account, yielding a robust final model including four in silico calculated parameters (lipophilicity, hydrophilic/lipophilic balance, molecular size, and molecule flexibility). The here presented model was based on the analysis of 205 experimentally determined values, taken from the literature and measured by a single research group to minimize the interlaboratory variability; such model is able to predict phospholipophilicity values on both the two IAM stationary phases to date marketed, i.e. IAM.PC.MG and IAM.PC.DD2, with a fairly good degree (r 2 =0.85) of accuracy. The present work allowed the development of a free on-line service aimed at calculating log k W IAM values of any molecule included in the PubChem database, which is freely available at http://nova.disfarm.unimi.it/logkwiam.htm. Copyright © 2016 Elsevier B.V. All rights reserved.

Phase-field based Multiscale Modeling of Heterogeneous Solid Electrolytes: Applications to Nanoporous Li 3 PS 4

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

Hu, Jia-Mian; Wang, Bo; Ji, Yanzhou

Modeling the effective ion conductivities of heterogeneous solid electrolytes typically involves the use of a computer-generated microstructure consisting of randomly or uniformly oriented fillers in a matrix. But, the structural features of the filler/matrix interface, which critically determine the interface ion conductivity and the microstructure morphology, have not been considered during the microstructure generation. In using nanoporous β-Li 3PS 4 electrolyte as an example, we develop a phase-field model that enables generating nanoporous microstructures of different porosities and connectivity patterns based on the depth and the energy of the surface (pore/electrolyte interface), both of which are predicted through density functionalmore » theory (DFT) calculations. Room-temperature effective ion conductivities of the generated microstructures are then calculated numerically, using DFT-estimated surface Li-ion conductivity (3.14×10 -3 S/cm) and experimentally measured bulk Li-ion conductivity (8.93×10 -7 S/cm) of β-Li 3PS 4 as the inputs. We also use the generated microstructures to inform effective medium theories to rapidly predict the effective ion conductivity via analytical calculations. Furthemore, when porosity approaches the percolation threshold, both the numerical and analytical methods predict a significantly enhanced Li-ion conductivity (1.74×10 -4 S/cm) that is in good agreement with experimental data (1.64×10 -4 S/cm). The present phase-field based multiscale model is generally applicable to predict both the microstructure patterns and the effective properties of heterogeneous solid electrolytes.« less

Phase-field based Multiscale Modeling of Heterogeneous Solid Electrolytes: Applications to Nanoporous Li 3 PS 4

DOE PAGES

Hu, Jia-Mian; Wang, Bo; Ji, Yanzhou; ...

2017-09-07

Modeling the effective ion conductivities of heterogeneous solid electrolytes typically involves the use of a computer-generated microstructure consisting of randomly or uniformly oriented fillers in a matrix. But, the structural features of the filler/matrix interface, which critically determine the interface ion conductivity and the microstructure morphology, have not been considered during the microstructure generation. In using nanoporous β-Li 3PS 4 electrolyte as an example, we develop a phase-field model that enables generating nanoporous microstructures of different porosities and connectivity patterns based on the depth and the energy of the surface (pore/electrolyte interface), both of which are predicted through density functionalmore » theory (DFT) calculations. Room-temperature effective ion conductivities of the generated microstructures are then calculated numerically, using DFT-estimated surface Li-ion conductivity (3.14×10 -3 S/cm) and experimentally measured bulk Li-ion conductivity (8.93×10 -7 S/cm) of β-Li 3PS 4 as the inputs. We also use the generated microstructures to inform effective medium theories to rapidly predict the effective ion conductivity via analytical calculations. Furthemore, when porosity approaches the percolation threshold, both the numerical and analytical methods predict a significantly enhanced Li-ion conductivity (1.74×10 -4 S/cm) that is in good agreement with experimental data (1.64×10 -4 S/cm). The present phase-field based multiscale model is generally applicable to predict both the microstructure patterns and the effective properties of heterogeneous solid electrolytes.« less

Analytically exploiting noise correlations inside the feedback loop to improve locked-oscillator performance.

PubMed

Sastrawan, J; Jones, C; Akhalwaya, I; Uys, H; Biercuk, M J

2016-08-01

We introduce concepts from optimal estimation to the stabilization of precision frequency standards limited by noisy local oscillators. We develop a theoretical framework casting various measures for frequency standard variance in terms of frequency-domain transfer functions, capturing the effects of feedback stabilization via a time series of Ramsey measurements. Using this framework, we introduce an optimized hybrid predictive feedforward measurement protocol that employs results from multiple past measurements and transfer-function-based calculations of measurement covariance to improve the accuracy of corrections within the feedback loop. In the presence of common non-Markovian noise processes these measurements will be correlated in a calculable manner, providing a means to capture the stochastic evolution of the local oscillator frequency during the measurement cycle. We present analytic calculations and numerical simulations of oscillator performance under competing feedback schemes and demonstrate benefits in both correction accuracy and long-term oscillator stability using hybrid feedforward. Simulations verify that in the presence of uncompensated dead time and noise with significant spectral weight near the inverse cycle time predictive feedforward outperforms traditional feedback, providing a path towards developing a class of stabilization software routines for frequency standards limited by noisy local oscillators.

Excitation of surface plasmon polaritons by fluorescent light from organic nanofibers

NASA Astrophysics Data System (ADS)

Sobolewska, Elżbieta Karolina; Józefowski, Leszek; Kawalec, Tomasz; Leißner, Till; Rubahn, Horst-Günter; Adam, Jost; Fiutowski, Jacek

2017-11-01

Micro- and nano-scale systems with defined active elements acting as local surface plasmons polariton (SPP) sources are crucial for the development of future plasmonic circuits. We demonstrate SPP excitation by fluorescent light from crystalline organic para-hexaphenylene nanofibers deposited on a dielectric/metal surface. We characterize the SPPs using angle-resolved leakage radiation spectroscopy, in the excitation wavelength range 420 - 675 nm, corresponding to the nanofiber photoluminescence band. The nanofiber arrangement's capability to act as an SPP coupler for coherent as well as non-coherent excitation indicates its prospect for future integrated systems. To support our experimental results, we investigate the proposed geometries by analytical calculations and finite-difference-time-domain (FDTD) modelling. The experimentally obtained angular leakage radiation peak positions can readily be predicted by our analytical calculations. Nevertheless, the experimental results exhibit a distinct asymmetry in the peak intensities. In agreement with our FDTD calculations, we address this asymmetrical SPP excitation to the nanofiber molecular orientation. The proposed structure's high flexibility, the ease of selective positioning of organic nanofibers, together with the gained insight into its photon-SPP coupling mechanism show great promise towards future local SPP excitation-based integrated devices.

Accelerated rescaling of single Monte Carlo simulation runs with the Graphics Processing Unit (GPU).

PubMed

Yang, Owen; Choi, Bernard

2013-01-01

To interpret fiber-based and camera-based measurements of remitted light from biological tissues, researchers typically use analytical models, such as the diffusion approximation to light transport theory, or stochastic models, such as Monte Carlo modeling. To achieve rapid (ideally real-time) measurement of tissue optical properties, especially in clinical situations, there is a critical need to accelerate Monte Carlo simulation runs. In this manuscript, we report on our approach using the Graphics Processing Unit (GPU) to accelerate rescaling of single Monte Carlo runs to calculate rapidly diffuse reflectance values for different sets of tissue optical properties. We selected MATLAB to enable non-specialists in C and CUDA-based programming to use the generated open-source code. We developed a software package with four abstraction layers. To calculate a set of diffuse reflectance values from a simulated tissue with homogeneous optical properties, our rescaling GPU-based approach achieves a reduction in computation time of several orders of magnitude as compared to other GPU-based approaches. Specifically, our GPU-based approach generated a diffuse reflectance value in 0.08ms. The transfer time from CPU to GPU memory currently is a limiting factor with GPU-based calculations. However, for calculation of multiple diffuse reflectance values, our GPU-based approach still can lead to processing that is ~3400 times faster than other GPU-based approaches.

Analytical Tools in School Finance Reform.

ERIC Educational Resources Information Center

Johns, R. L.

This paper discusses the problem of analyzing variations in the educational opportunities provided by different school districts and describes how to assess the impact of school finance alternatives through use of various analytical tools. The author first examines relatively simple analytical methods, including calculation of per-pupil…

The accuracy of the out-of-field dose calculations using a model based algorithm in a commercial treatment planning system

NASA Astrophysics Data System (ADS)

Wang, Lilie; Ding, George X.

2014-07-01

The out-of-field dose can be clinically important as it relates to the dose of the organ-at-risk, although the accuracy of its calculation in commercial radiotherapy treatment planning systems (TPSs) receives less attention. This study evaluates the uncertainties of out-of-field dose calculated with a model based dose calculation algorithm, anisotropic analytical algorithm (AAA), implemented in a commercial radiotherapy TPS, Varian Eclipse V10, by using Monte Carlo (MC) simulations, in which the entire accelerator head is modeled including the multi-leaf collimators. The MC calculated out-of-field doses were validated by experimental measurements. The dose calculations were performed in a water phantom as well as CT based patient geometries and both static and highly modulated intensity-modulated radiation therapy (IMRT) fields were evaluated. We compared the calculated out-of-field doses, defined as lower than 5% of the prescription dose, in four H&N cancer patients and two lung cancer patients treated with volumetric modulated arc therapy (VMAT) and IMRT techniques. The results show that the discrepancy of calculated out-of-field dose profiles between AAA and the MC depends on the depth and is generally less than 1% for in water phantom comparisons and in CT based patient dose calculations for static field and IMRT. In cases of VMAT plans, the difference between AAA and MC is <0.5%. The clinical impact resulting from the error on the calculated organ doses were analyzed by using dose-volume histograms. Although the AAA algorithm significantly underestimated the out-of-field doses, the clinical impact on the calculated organ doses in out-of-field regions may not be significant in practice due to very low out-of-field doses relative to the target dose.

Rapid perfusion quantification using Welch-Satterthwaite approximation and analytical spectral filtering

NASA Astrophysics Data System (ADS)

Krishnan, Karthik; Reddy, Kasireddy V.; Ajani, Bhavya; Yalavarthy, Phaneendra K.

2017-02-01

CT and MR perfusion weighted imaging (PWI) enable quantification of perfusion parameters in stroke studies. These parameters are calculated from the residual impulse response function (IRF) based on a physiological model for tissue perfusion. The standard approach for estimating the IRF is deconvolution using oscillatory-limited singular value decomposition (oSVD) or Frequency Domain Deconvolution (FDD). FDD is widely recognized as the fastest approach currently available for deconvolution of CT Perfusion/MR PWI. In this work, three faster methods are proposed. The first is a direct (model based) crude approximation to the final perfusion quantities (Blood flow, Blood volume, Mean Transit Time and Delay) using the Welch-Satterthwaite approximation for gamma fitted concentration time curves (CTC). The second method is a fast accurate deconvolution method, we call Analytical Fourier Filtering (AFF). The third is another fast accurate deconvolution technique using Showalter's method, we call Analytical Showalter's Spectral Filtering (ASSF). Through systematic evaluation on phantom and clinical data, the proposed methods are shown to be computationally more than twice as fast as FDD. The two deconvolution based methods, AFF and ASSF, are also shown to be quantitatively accurate compared to FDD and oSVD.

Implementation of structural response sensitivity calculations in a large-scale finite-element analysis system

NASA Technical Reports Server (NTRS)

Giles, G. L.; Rogers, J. L., Jr.

1982-01-01

The methodology used to implement structural sensitivity calculations into a major, general-purpose finite-element analysis system (SPAR) is described. This implementation includes a generalized method for specifying element cross-sectional dimensions as design variables that can be used in analytically calculating derivatives of output quantities from static stress, vibration, and buckling analyses for both membrane and bending elements. Limited sample results for static displacements and stresses are presented to indicate the advantages of analytically calculating response derivatives compared to finite difference methods. Continuing developments to implement these procedures into an enhanced version of SPAR are also discussed.

Gender-partitioned patient medians of serum albumin requested by general practitioners for the assessment of analytical stability.

PubMed

Hansen, Steen Ingemann; Petersen, Per Hyltoft; Lund, Flemming; Fraser, Callum G; Sölétormos, György

2018-04-25

Recently, the use of separate gender-partitioned patient medians of serum sodium has revealed potential for monitoring analytical stability within the optimum analytical performance specifications for laboratory medicine. The serum albumin concentration depends on whether a patient is sitting or recumbent during phlebotomy. We therefore investigated only examinations requested by general practitioners (GPs) to provide data from sitting patients. Weekly and monthly patient medians of serum albumin requested by GP for both male and female patients were calculated from the raw data obtained from three analysers in the hospital laboratory on examination of samples from those >18 years. The half-range of medians were applied as an estimate of the maximum bias. Further, the ratios between the two medians were calculated (females/males). The medians for male and female patients were closely related despite considerable variation due to the current analytical variation. This relationship was confirmed by the calculated half-range for the monthly ratio between the genders of 0.44%, which surpasses the optimum analytical performance specification for bias of serum albumin (0.72%). The weekly ratio had a half-range of 1.83%, which surpasses the minimum analytical performance specifications of 2.15%. Monthly gender-partitioned patient medians of serum albumin are useful for monitoring of long-term analytical stability, where the gender medians are two independent estimates of changes in (delta) bias: only results requested by GP are of value in this application to ensure that all patients are sitting during phlebotomy.

Methods of analysis by the U.S. Geological Survey National Water Quality Laboratory; determination of selected carbamate pesticides in water by high-performance liquid chromatography

USGS Publications Warehouse

Werner, S.L.; Johnson, S.M.

1994-01-01

As part of its primary responsibility concerning water as a national resource, the U.S. Geological Survey collects and analyzes samples of ground water and surface water to determine water quality. This report describes the method used since June 1987 to determine selected total-recoverable carbamate pesticides present in water samples. High- performance liquid chromatography is used to separate N-methyl carbamates, N-methyl carbamoyloximes, and an N-phenyl carbamate which have been extracted from water and concentrated in dichloromethane. Analytes, surrogate compounds, and reference compounds are eluted from the analytical column within 25 minutes. Two modes of analyte detection are used: (1) a photodiode-array detector measures and records ultraviolet-absorbance profiles, and (2) a fluorescence detector measures and records fluorescence from an analyte derivative produced when analyte hydrolysis is combined with chemical derivatization. Analytes are identified and confirmed in a three-stage process by use of chromatographic retention time, ultraviolet (UV) spectral comparison, and derivatization/fluorescence detection. Quantitative results are based on the integration of single-wavelength UV-absorbance chromatograms and on comparison with calibration curves derived from external analyte standards that are run with samples as part of an instrumental analytical sequence. Estimated method detection limits vary for each analyte, depending on the sample matrix conditions, and range from 0.5 microgram per liter to as low as 0.01 microgram per liter. Reporting levels for all analytes have been set at 0.5 microgram per liter for this method. Corrections on the basis of percentage recoveries of analytes spiked into distilled water are not applied to values calculated for analyte concentration in samples. These values for analyte concentrations instead indicate the quantities recovered by the method from a particular sample matrix.

New Tools to Prepare ACE Cross-section Files for MCNP Analytic Test Problems

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

Brown, Forrest B.

Monte Carlo calculations using one-group cross sections, multigroup cross sections, or simple continuous energy cross sections are often used to: (1) verify production codes against known analytical solutions, (2) verify new methods and algorithms that do not involve detailed collision physics, (3) compare Monte Carlo calculation methods with deterministic methods, and (4) teach fundamentals to students. In this work we describe 2 new tools for preparing the ACE cross-section files to be used by MCNP ® for these analytic test problems, simple_ace.pl and simple_ace_mg.pl.

Partially ionized hydrogen plasma in strong magnetic fields.

PubMed

Potekhin, A Y; Chabrier, G; Shibanov, Y A

1999-08-01

We study the thermodynamic properties of a partially ionized hydrogen plasma in strong magnetic fields, B approximately 10(12)-10(13) G, typical of neutron stars. The properties of the plasma depend significantly on the quantum-mechanical sizes and binding energies of the atoms, which are strongly modified by thermal motion across the field. We use new fitting formulas for the atomic binding energies and sizes, based on accurate numerical calculations and valid for any state of motion of the atom. In particular, we take into account decentered atomic states, neglected in previous studies of thermodynamics of magnetized plasmas. We also employ analytic fits for the thermodynamic functions of nonideal fully ionized electron-ion Coulomb plasmas. This enables us to construct an analytic model of the free energy. An ionization equilibrium equation is derived, taking into account the strong magnetic field effects and the nonideality effects. This equation is solved by an iteration technique. Ionization degrees, occupancies, and the equation of state are calculated.

Theoretical and computational analyses of LNG evaporator

NASA Astrophysics Data System (ADS)

Chidambaram, Palani Kumar; Jo, Yang Myung; Kim, Heuy Dong

2017-04-01

Theoretical and numerical analysis on the fluid flow and heat transfer inside a LNG evaporator is conducted in this work. Methane is used instead of LNG as the operating fluid. This is because; methane constitutes over 80% of natural gas. The analytical calculations are performed using simple mass and energy balance equations. The analytical calculations are made to assess the pressure and temperature variations in the steam tube. Multiphase numerical simulations are performed by solving the governing equations (basic flow equations of continuity, momentum and energy equations) in a portion of the evaporator domain consisting of a single steam pipe. The flow equations are solved along with equations of species transport. Multiphase modeling is incorporated using VOF method. Liquid methane is the primary phase. It vaporizes into the secondary phase gaseous methane. Steam is another secondary phase which flows through the heating coils. Turbulence is modeled by a two equation turbulence model. Both the theoretical and numerical predictions are seen to match well with each other. Further parametric studies are planned based on the current research.

Peculiarities of the momentum distribution functions of strongly correlated charged fermions

NASA Astrophysics Data System (ADS)

Larkin, A. S.; Filinov, V. S.; Fortov, V. E.

2018-01-01

New numerical version of the Wigner approach to quantum thermodynamics of strongly coupled systems of particles has been developed for extreme conditions, when analytical approximations based on different kinds of perturbation theories cannot be applied. An explicit analytical expression of the Wigner function has been obtained in linear and harmonic approximations. Fermi statistical effects are accounted for by effective pair pseudopotential depending on coordinates, momenta and degeneracy parameter of particles and taking into account Pauli blocking of fermions. A new quantum Monte-Carlo method for calculations of average values of arbitrary quantum operators has been developed. Calculations of the momentum distribution functions and the pair correlation functions of degenerate ideal Fermi gas have been carried out for testing the developed approach. Comparison of the obtained momentum distribution functions of strongly correlated Coulomb systems with the Maxwell-Boltzmann and the Fermi distributions shows the significant influence of interparticle interaction both at small momenta and in high energy quantum ‘tails’.

Calculation of ground vibration spectra from heavy military vehicles

NASA Astrophysics Data System (ADS)

Krylov, V. V.; Pickup, S.; McNuff, J.

2010-07-01

The demand for reliable autonomous systems capable to detect and identify heavy military vehicles becomes an important issue for UN peacekeeping forces in the current delicate political climate. A promising method of detection and identification is the one using the information extracted from ground vibration spectra generated by heavy military vehicles, often termed as their seismic signatures. This paper presents the results of the theoretical investigation of ground vibration spectra generated by heavy military vehicles, such as tanks and armed personnel carriers. A simple quarter car model is considered to identify the resulting dynamic forces applied from a vehicle to the ground. Then the obtained analytical expressions for vehicle dynamic forces are used for calculations of generated ground vibrations, predominantly Rayleigh surface waves, using Green's function method. A comparison of the obtained theoretical results with the published experimental data shows that analytical techniques based on the simplified quarter car vehicle model are capable of producing ground vibration spectra of heavy military vehicles that reproduce basic properties of experimental spectra.

The net fractional depth dose: a basis for a unified analytical description of FDD, TAR, TMR, and TPR.

PubMed

van de Geijn, J; Fraass, B A

1984-01-01

The net fractional depth dose (NFD) is defined as the fractional depth dose (FDD) corrected for inverse square law. Analysis of its behavior as a function of depth, field size, and source-surface distance has led to an analytical description with only seven model parameters related to straightforward physical properties. The determination of the characteristic parameter values requires only seven experimentally determined FDDs. The validity of the description has been tested for beam qualities ranging from 60Co gamma rays to 18-MV x rays, using published data from several different sources as well as locally measured data sets. The small number of model parameters is attractive for computer or hand-held calculator applications. The small amount of required measured data is important in view of practical data acquisition for implementation of a computer-based dose calculation system. The generating function allows easy and accurate generation of FDD, tissue-air ratio, tissue-maximum ratio, and tissue-phantom ratio tables.

Net fractional depth dose: a basis for a unified analytical description of FDD, TAR, TMR, and TPR

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

van de Geijn, J.; Fraass, B.A.

The net fractional depth dose (NFD) is defined as the fractional depth dose (FDD) corrected for inverse square law. Analysis of its behavior as a function of depth, field size, and source-surface distance has led to an analytical description with only seven model parameters related to straightforward physical properties. The determination of the characteristic parameter values requires only seven experimentally determined FDDs. The validity of the description has been tested for beam qualities ranging from /sup 60/Co gamma rays to 18-MV x rays, using published data from several different sources as well as locally measured data sets. The small numbermore » of model parameters is attractive for computer or hand-held calculator applications. The small amount of required measured data is important in view of practical data acquisition for implementation of a computer-based dose calculation system. The generating function allows easy and accurate generation of FDD, tissue-air ratio, tissue-maximum ratio, and tissue-phantom ratio tables.« less

Extending the excluded volume for percolation threshold estimates in polydisperse systems: The binary disk system

DOE PAGES

Meeks, Kelsey; Pantoya, Michelle L.; Green, Micah; ...

2017-06-01

For dispersions containing a single type of particle, it has been observed that the onset of percolation coincides with a critical value of volume fraction. When the volume fraction is calculated based on excluded volume, this critical percolation threshold is nearly invariant to particle shape. The critical threshold has been calculated to high precision for simple geometries using Monte Carlo simulations, but this method is slow at best, and infeasible for complex geometries. This article explores an analytical approach to the prediction of percolation threshold in polydisperse mixtures. Specifically, this paper suggests an extension of the concept of excluded volume,more » and applies that extension to the 2D binary disk system. The simple analytical expression obtained is compared to Monte Carlo results from the literature. In conclusion, the result may be computed extremely rapidly and matches key parameters closely enough to be useful for composite material design.« less

Vibrational frequencies of transition metal chloride and oxo compounds using effective core potential analytic second derivatives

NASA Astrophysics Data System (ADS)

Russo, Thomas V.; Martin, Richard L.; Hay, P. Jeffrey; Rappé, Anthony K.

1995-06-01

The application of analytic second derivative techniques to quantum chemical calculations using effective core potentials is discussed. Using a recent implementation of these techniques, the vibrational frequencies of transition metal compounds are calculated including the chlorides TiCl4, ZrCl4, and HfCl4, the oxochlorides CrO2Cl2, MoO2Cl2, WO2Cl2, and VOCl3, and the oxide OsO4. Results are compared to previous calculations and with experimental results.

A semi-analytical bearing model considering outer race flexibility for model based bearing load monitoring

NASA Astrophysics Data System (ADS)

Kerst, Stijn; Shyrokau, Barys; Holweg, Edward

2018-05-01

This paper proposes a novel semi-analytical bearing model addressing flexibility of the bearing outer race structure. It furthermore presents the application of this model in a bearing load condition monitoring approach. The bearing model is developed as current computational low cost bearing models fail to provide an accurate description of the more and more common flexible size and weight optimized bearing designs due to their assumptions of rigidity. In the proposed bearing model raceway flexibility is described by the use of static deformation shapes. The excitation of the deformation shapes is calculated based on the modelled rolling element loads and a Fourier series based compliance approximation. The resulting model is computational low cost and provides an accurate description of the rolling element loads for flexible outer raceway structures. The latter is validated by a simulation-based comparison study with a well-established bearing simulation software tool. An experimental study finally shows the potential of the proposed model in a bearing load monitoring approach.

Modal analysis of graphene-based structures for large deformations, contact and material nonlinearities

NASA Astrophysics Data System (ADS)

Ghaffari, Reza; Sauer, Roger A.

2018-06-01

The nonlinear frequencies of pre-stressed graphene-based structures, such as flat graphene sheets and carbon nanotubes, are calculated. These structures are modeled with a nonlinear hyperelastic shell model. The model is calibrated with quantum mechanics data and is valid for high strains. Analytical solutions of the natural frequencies of various plates are obtained for the Canham bending model by assuming infinitesimal strains. These solutions are used for the verification of the numerical results. The performance of the model is illustrated by means of several examples. Modal analysis is performed for square plates under pure dilatation or uniaxial stretch, circular plates under pure dilatation or under the effects of an adhesive substrate, and carbon nanotubes under uniaxial compression or stretch. The adhesive substrate is modeled with van der Waals interaction (based on the Lennard-Jones potential) and a coarse grained contact model. It is shown that the analytical natural frequencies underestimate the real ones, and this should be considered in the design of devices based on graphene structures.

An analytical method to predict efficiency of aircraft gearboxes

NASA Technical Reports Server (NTRS)

Anderson, N. E.; Loewenthal, S. H.; Black, J. D.

1984-01-01

A spur gear efficiency prediction method previously developed by the authors was extended to include power loss of planetary gearsets. A friction coefficient model was developed for MIL-L-7808 oil based on disc machine data. This combined with the recent capability of predicting losses in spur gears of nonstandard proportions allows the calculation of power loss for complete aircraft gearboxes that utilize spur gears. The method was applied to the T56/501 turboprop gearbox and compared with measured test data. Bearing losses were calculated with large scale computer programs. Breakdowns of the gearbox losses point out areas for possible improvement.

Thermal management of batteries

NASA Astrophysics Data System (ADS)

Gibbard, H. F.; Chen, C.-C.

Control of the internal temperature during high rate discharge or charge can be a major design problem for large, high energy density battery systems. A systematic approach to the thermal management of such systems is described for different load profiles based on: thermodynamic calculations of internal heat generation; calorimetric measurements of heat flux; analytical and finite difference calculations of the internal temperature distribution; appropriate system designs for heat removal and temperature control. Examples are presented of thermal studies on large lead-acid batteries for electrical utility load levelling and nickel-zinc and lithium-iron sulphide batteries for electric vehicle propulsion.

Feasibility of supersonic diode pumped alkali lasers: Model calculations

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

Barmashenko, B. D.; Rosenwaks, S.

The feasibility of supersonic operation of diode pumped alkali lasers (DPALs) is studied for Cs and K atoms applying model calculations, based on a semi-analytical model previously used for studying static and subsonic flow DPALs. The operation of supersonic lasers is compared with that measured and modeled in subsonic lasers. The maximum power of supersonic Cs and K lasers is found to be higher than that of subsonic lasers with the same resonator and alkali density at the laser inlet by 25% and 70%, respectively. These results indicate that for scaling-up the power of DPALs, supersonic expansion should be considered.

SU-E-T-538: Evaluation of IMRT Dose Calculation Based on Pencil-Beam and AAA Algorithms.

PubMed

Yuan, Y; Duan, J; Popple, R; Brezovich, I

2012-06-01

To evaluate the accuracy of dose calculation for intensity modulated radiation therapy (IMRT) based on Pencil Beam (PB) and Analytical Anisotropic Algorithm (AAA) computation algorithms. IMRT plans of twelve patients with different treatment sites, including head/neck, lung and pelvis, were investigated. For each patient, dose calculation with PB and AAA algorithms using dose grid sizes of 0.5 mm, 0.25 mm, and 0.125 mm, were compared with composite-beam ion chamber and film measurements in patient specific QA. Discrepancies between the calculation and the measurement were evaluated by percentage error for ion chamber dose and γ〉l failure rate in gamma analysis (3%/3mm) for film dosimetry. For 9 patients, ion chamber dose calculated with AAA-algorithms is closer to ion chamber measurement than that calculated with PB algorithm with grid size of 2.5 mm, though all calculated ion chamber doses are within 3% of the measurements. For head/neck patients and other patients with large treatment volumes, γ〉l failure rate is significantly reduced (within 5%) with AAA-based treatment planning compared to generally more than 10% with PB-based treatment planning (grid size=2.5 mm). For lung and brain cancer patients with medium and small treatment volumes, γ〉l failure rates are typically within 5% for both AAA and PB-based treatment planning (grid size=2.5 mm). For both PB and AAA-based treatment planning, improvements of dose calculation accuracy with finer dose grids were observed in film dosimetry of 11 patients and in ion chamber measurements for 3 patients. AAA-based treatment planning provides more accurate dose calculation for head/neck patients and other patients with large treatment volumes. Compared with film dosimetry, a γ〉l failure rate within 5% can be achieved for AAA-based treatment planning. © 2012 American Association of Physicists in Medicine.

Numerical investigation of finite-volume effects for the HVP

NASA Astrophysics Data System (ADS)

Boyle, Peter; Gülpers, Vera; Harrison, James; Jüttner, Andreas; Portelli, Antonin; Sachrajda, Christopher

2018-03-01

It is important to correct for finite-volume (FV) effects in the presence of QED, since these effects are typically large due to the long range of the electromagnetic interaction. We recently made the first lattice calculation of electromagnetic corrections to the hadronic vacuum polarisation (HVP). For the HVP, an analytical derivation of FV corrections involves a two-loop calculation which has not yet been carried out. We instead calculate the universal FV corrections numerically, using lattice scalar QED as an effective theory. We show that this method gives agreement with known analytical results for scalar mass FV effects, before applying it to calculate FV corrections for the HVP. This method for numerical calculation of FV effects is also widely applicable to quantities beyond the HVP.

Application of adjusted data in calculating fission-product decay energies and spectra

NASA Astrophysics Data System (ADS)

George, D. C.; Labauve, R. J.; England, T. R.

1982-06-01

The code ADENA, which approximately calculates fussion-product beta and gamma decay energies and spectra in 19 or fewer energy groups from a mixture of U235 and Pu239 fuels, is described. The calculation uses aggregate, adjusted data derived from a combination of several experiments and summation results based on the ENDF/B-V fission product file. The method used to obtain these adjusted data and the method used by ADENA to calculate fission-product decay energy with an absorption correction are described, and an estimate of the uncertainty of the ADENA results is given. Comparisons of this approximate method are made to experimental measurements, to the ANSI/ANS 5.1-1979 standard, and to other calculational methods. A listing of the complete computer code (ADENA) is contained in an appendix. Included in the listing are data statements containing the adjusted data in the form of parameters to be used in simple analytic functions.

Evaluation of neutron thermalization parameters and benchmark reactor calculations using a synthetic scattering function for molecular gases

NASA Astrophysics Data System (ADS)

Gillette, V. H.; Patiño, N. E.; Granada, J. R.; Mayer, R. E.

1989-08-01

Using a synthetic incoherent scattering function which describes the interaction of neutrons with molecular gases we provide analytical expressions for zero- and first-order scattering kernels, σ0( E0 → E), σ1( E0 → E), and total cross section σ0( E0). Based on these quantities, we have performed calculations of thermalization parameters and transport coefficients for H 2O, D 2O, C 6H 6 and (CH 2) n at room temperature. Comparison of such values with available experimental data and other calculations is satisfactory. We also generated nuclear data libraries for H 2O with 47 thermal groups at 300 K and performed some benchmark calculations ( 235U, 239Pu, PWR cell and typical APWR cell); the resulting reactivities are compared with experimental data and ENDF/B-IV calculations.

Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach: General formulation and removal of singularities

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

Ndong, Mamadou; Lauvergnat, David; Nauts, André

2013-11-28

We present new techniques for an automatic computation of the kinetic energy operator in analytical form. These techniques are based on the use of the polyspherical approach and are extended to take into account Cartesian coordinates as well. An automatic procedure is developed where analytical expressions are obtained by symbolic calculations. This procedure is a full generalization of the one presented in Ndong et al., [J. Chem. Phys. 136, 034107 (2012)]. The correctness of the new implementation is analyzed by comparison with results obtained from the TNUM program. We give several illustrations that could be useful for users of themore » code. In particular, we discuss some cyclic compounds which are important in photochemistry. Among others, we show that choosing a well-adapted parameterization and decomposition into subsystems can allow one to avoid singularities in the kinetic energy operator. We also discuss a relation between polyspherical and Z-matrix coordinates: this comparison could be helpful for building an interface between the new code and a quantum chemistry package.« less

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

Chhiber, R; Usmanov, AV; Matthaeus, WH

Simple estimates of the number of Coulomb collisions experienced by the interplanetary plasma to the point of observation, i.e., the “collisional age”, can be usefully employed in the study of non-thermal features of the solar wind. Usually these estimates are based on local plasma properties at the point of observation. Here we improve the method of estimation of the collisional age by employing solutions obtained from global three-dimensional magnetohydrodynamics simulations. This enables evaluation of the complete analytical expression for the collisional age without using approximations. The improved estimation of the collisional timescale is compared with turbulence and expansion timescales tomore » assess the relative importance of collisions. The collisional age computed using the approximate formula employed in previous work is compared with the improved simulation-based calculations to examine the validity of the simplified formula. We also develop an analytical expression for the evaluation of the collisional age and we find good agreement between the numerical and analytical results. Finally, we briefly discuss the implications for an improved estimation of collisionality along spacecraft trajectories, including Solar Probe Plus.« less

Analytical model for ion stopping power and range in the therapeutic energy interval for beams of hydrogen and heavier ions

NASA Astrophysics Data System (ADS)

Donahue, William; Newhauser, Wayne D.; Ziegler, James F.

2016-09-01

Many different approaches exist to calculate stopping power and range of protons and heavy charged particles. These methods may be broadly categorized as physically complete theories (widely applicable and complex) or semi-empirical approaches (narrowly applicable and simple). However, little attention has been paid in the literature to approaches that are both widely applicable and simple. We developed simple analytical models of stopping power and range for ions of hydrogen, carbon, iron, and uranium that spanned intervals of ion energy from 351 keV u-1 to 450 MeV u-1 or wider. The analytical models typically reproduced the best-available evaluated stopping powers within 1% and ranges within 0.1 mm. The computational speed of the analytical stopping power model was 28% faster than a full-theoretical approach. The calculation of range using the analytic range model was 945 times faster than a widely-used numerical integration technique. The results of this study revealed that the new, simple analytical models are accurate, fast, and broadly applicable. The new models require just 6 parameters to calculate stopping power and range for a given ion and absorber. The proposed model may be useful as an alternative to traditional approaches, especially in applications that demand fast computation speed, small memory footprint, and simplicity.

Analytical model for ion stopping power and range in the therapeutic energy interval for beams of hydrogen and heavier ions.

PubMed

Donahue, William; Newhauser, Wayne D; Ziegler, James F

2016-09-07

Many different approaches exist to calculate stopping power and range of protons and heavy charged particles. These methods may be broadly categorized as physically complete theories (widely applicable and complex) or semi-empirical approaches (narrowly applicable and simple). However, little attention has been paid in the literature to approaches that are both widely applicable and simple. We developed simple analytical models of stopping power and range for ions of hydrogen, carbon, iron, and uranium that spanned intervals of ion energy from 351 keV u(-1) to 450 MeV u(-1) or wider. The analytical models typically reproduced the best-available evaluated stopping powers within 1% and ranges within 0.1 mm. The computational speed of the analytical stopping power model was 28% faster than a full-theoretical approach. The calculation of range using the analytic range model was 945 times faster than a widely-used numerical integration technique. The results of this study revealed that the new, simple analytical models are accurate, fast, and broadly applicable. The new models require just 6 parameters to calculate stopping power and range for a given ion and absorber. The proposed model may be useful as an alternative to traditional approaches, especially in applications that demand fast computation speed, small memory footprint, and simplicity.

Gradient retention prediction of acid-base analytes in reversed phase liquid chromatography: a simplified approach for acetonitrile-water mobile phases.

PubMed

Andrés, Axel; Rosés, Martí; Bosch, Elisabeth

2014-11-28

In previous work, a two-parameter model to predict chromatographic retention of ionizable analytes in gradient mode was proposed. However, the procedure required some previous experimental work to get a suitable description of the pKa change with the mobile phase composition. In the present study this previous experimental work has been simplified. The analyte pKa values have been calculated through equations whose coefficients vary depending on their functional group. Forced by this new approach, other simplifications regarding the retention of the totally neutral and totally ionized species also had to be performed. After the simplifications were applied, new prediction values were obtained and compared with the previously acquired experimental data. The simplified model gave pretty good predictions while saving a significant amount of time and resources. Copyright © 2014 Elsevier B.V. All rights reserved.

Excitation of low-frequency residual currents at combination frequencies of an ionising two-colour laser pulse

NASA Astrophysics Data System (ADS)

Vvedenskii, N. V.; Kostin, V. A.; Laryushin, I. D.; Silaev, A. A.

2016-05-01

We have studied the processes of excitation of low-frequency residual currents in a plasma produced through ionisation of gases by two-colour laser pulses in laser-plasma schemes for THz generation. We have developed an analytical approach that allows one to find residual currents in the case when one of the components of a two-colour pulse is weak enough. The derived analytical expressions show that the effective generation of the residual current (and hence the effective THz generation) is possible if the ratio of the frequencies in the two-colour laser pulse is close to a rational fraction with a not very big odd sum of the numerator and denominator. The results of numerical calculations (including those based on the solution of the three-dimensional time-dependent Schrödinger equation) agree well with the analytical results.

Trailing Edge Noise Prediction Based on a New Acoustic Formulation

NASA Technical Reports Server (NTRS)

Casper, J.; Farassat, F.

2002-01-01

A new analytic result in acoustics called 'Formulation 1B,' proposed by Farassat, is used to compute broadband trailing edge noise from an unsteady surface pressure distribution on a thin airfoil in the time domain. This formulation is a new solution of the Ffowcs Williams-Hawkings equation with the loading source term, and has been shown in previous research to provide time domain predictions of broadband noise that are in excellent agreement with experiment. Furthermore, this formulation lends itself readily to rotating reference frames and statistical analysis of broadband trailing edge noise. Formulation 1B is used to calculate the far field noise radiated from the trailing edge of a NACA 0012 airfoil in low Mach number flows, using both analytical and experimental data on the airfoil surface. The results are compared to analytical results and experimental measurements that are available in the literature. Good agreement between predictions and measurements is obtained.

Study of a vibrating plate: comparison between experimental (ESPI) and analytical results

NASA Astrophysics Data System (ADS)

Romero, G.; Alvarez, L.; Alanís, E.; Nallim, L.; Grossi, R.

2003-07-01

Real-time electronic speckle pattern interferometry (ESPI) was used for tuning and visualization of natural frequencies of a trapezoidal plate. The plate was excited to resonant vibration by a sinusoidal acoustical source, which provided a continuous range of audio frequencies. Fringe patterns produced during the time-average recording of the vibrating plate—corresponding to several resonant frequencies—were registered. From these interferograms, calculations of vibrational amplitudes by means of zero-order Bessel functions were performed in some particular cases. The system was also studied analytically. The analytical approach developed is based on the Rayleigh-Ritz method and on the use of non-orthogonal right triangular co-ordinates. The deflection of the plate is approximated by a set of beam characteristic orthogonal polynomials generated by using the Gram-Schmidt procedure. A high degree of correlation between computational analysis and experimental results was observed.

Analytical formulas for short bunch wakes in a flat dechirper

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

Bane, Karl; Stupakov, Gennady; Zagorodnov, Igor

2016-08-04

We develop analytical models of the longitudinal and transverse wakes, on and off axis for a flat, corrugated beam pipe with realistic parameters, and then compare them with numerical calculations, and generally find good agreement. These analytical “first order” formulas approximate the droop at the origin of the longitudinal wake and of the slope of the transverse wakes; they represent an improvement in accuracy over earlier, “zeroth order” formulas. In example calculations for the RadiaBeam/LCLS dechirper using typical parameters, we find a 16% droop in the energy chirp at the bunch tail compared to simpler calculations. As a result, withmore » the beam moved to 200 μm from one jaw in one dechirper section, one can achieve a 3 MV transverse kick differential over a 30 μm length.« less

An Analytical Approach to Obtaining JWL Parameters from Cylinder Tests

NASA Astrophysics Data System (ADS)

Sutton, Ben; Ferguson, James

2015-06-01

An analytical method for determining parameters for the JWL equation of state (EoS) from cylinder test data is described. This method is applied to four datasets obtained from two 20.3 mm diameter EDC37 cylinder tests. The calculated parameters and pressure-volume (p-V) curves agree with those produced by hydro-code modelling. The calculated Chapman-Jouguet (CJ) pressure is 38.6 GPa, compared to the model value of 38.3 GPa; the CJ relative volume is 0.729 for both. The analytical pressure-volume curves produced agree with the one used in the model out to the commonly reported expansion of 7 relative volumes, as do the predicted energies generated by integrating under the p-V curve. The calculated and model energies are 8.64 GPa and 8.76 GPa respectively.

Shear viscosity of an ultrarelativistic Boltzmann gas with isotropic inelastic scattering processes

NASA Astrophysics Data System (ADS)

El, A.; Lauciello, F.; Wesp, C.; Bouras, I.; Xu, Z.; Greiner, C.

2014-05-01

We derive an analytic expression for the shear viscosity of an ultra-relativistic gas in presence of both elastic 2→2 and inelastic 2↔3 processes with isotropic differential cross sections. The derivation is based on the entropy principle and Grad's approximation for the off-equilibrium distribution function. The obtained formula relates the shear viscosity coefficient η to the total cross sections σ22 and σ23 of the elastic resp. inelastic processes. The values of shear viscosity extracted using the Green-Kubo formula from kinetic transport calculations are shown to be in excellent agreement with the analytic results which demonstrates the validity of the derived formula.

Generation of dark hollow beams by using a fractional radial Hilbert transform system

NASA Astrophysics Data System (ADS)

Xie, Qiansen; Zhao, Daomu

2007-07-01

The radial Hilbert transform has been extend to the fractional field, which could be called the fractional radial Hilbert transform (FRHT). Using edge-enhancement characteristics of this transform, we convert a Gaussian light beam into a variety of dark hollow beams (DHBs). Based on the fact that a hard-edged aperture can be expanded approximately as a finite sum of complex Gaussian functions, the analytical expression of a Gaussian beam passing through a FRHT system has been derived. As a numerical example, the properties of the DHBs with different fractional orders are illustrated graphically. The calculation results obtained by use of the analytical method and the integral method are also compared.

Priority Determination of Underwater Tourism Site Development in Gorontalo Province using Analytical Hierarchy Process (AHP)

NASA Astrophysics Data System (ADS)

Rohandi, M.; Tuloli, M. Y.; Jassin, R. T.

2018-02-01

This research aims to determine the development of priority of underwater tourism in Gorontalo province using the Analytical Hierarchy Process (AHP) method which is one of DSS methods applying Multi-Attribute Decision Making (MADM). This method used 5 criteria and 28 alternatives to determine the best priority of underwater tourism site development in Gorontalo province. Based on the AHP calculation it appeared that the best priority development of underwater tourism site is Pulau Cinta whose total AHP score is 0.489 or 48.9%. This DSS produced a reliable result, faster solution, time-saving, and low cost for the decision makers to obtain the best underwater tourism site to be developed.

Analytical modeling and tolerance analysis of a linear variable filter for spectral order sorting.

PubMed

Ko, Cheng-Hao; Chang, Kuei-Ying; Huang, You-Min

2015-02-23

This paper proposes an innovative method to overcome the low production rate of current linear variable filter (LVF) fabrication. During the fabrication process, a commercial coater is combined with a local mask on a substrate. The proposed analytical thin film thickness model, which is based on the geometry of the commercial coater, is developed to more effectively calculate the profiles of LVFs. Thickness tolerance, LVF zone width, thin film layer structure, transmission spectrum and the effects of variations in critical parameters of the coater are analyzed. Profile measurements demonstrate the efficacy of local mask theory in the prediction of evaporation profiles with a high degree of accuracy.

Low-frequency quadrupole impedance of undulators and wigglers

DOE PAGES

Blednykh, A.; Bassi, G.; Hidaka, Y.; ...

2016-10-25

An analytical expression of the low-frequency quadrupole impedance for undulators and wigglers is derived and benchmarked against beam-based impedance measurements done at the 3 GeV NSLS-II storage ring. The adopted theoretical model, valid for an arbitrary number of electromagnetic layers with parallel geometry, allows to calculate the quadrupole impedance for arbitrary values of the magnetic permeability μ r. Here, in the comparison of the analytical results with the measurements for variable magnet gaps, two limit cases of the permeability have been studied: the case of perfect magnets (μ r → ∞), and the case in which the magnets are fullymore » saturated (μ r = 1).« less

The calculation of transport properties in quantum liquids using the maximum entropy numerical analytic continuation method: Application to liquid para-hydrogen

PubMed Central

Rabani, Eran; Reichman, David R.; Krilov, Goran; Berne, Bruce J.

2002-01-01

We present a method based on augmenting an exact relation between a frequency-dependent diffusion constant and the imaginary time velocity autocorrelation function, combined with the maximum entropy numerical analytic continuation approach to study transport properties in quantum liquids. The method is applied to the case of liquid para-hydrogen at two thermodynamic state points: a liquid near the triple point and a high-temperature liquid. Good agreement for the self-diffusion constant and for the real-time velocity autocorrelation function is obtained in comparison to experimental measurements and other theoretical predictions. Improvement of the methodology and future applications are discussed. PMID:11830656

Analytic integration of real-virtual counterterms in NNLO jet cross sections I

NASA Astrophysics Data System (ADS)

Aglietti, Ugo; Del Duca, Vittorio; Duhr, Claude; Somogyi, Gábor; Trócsányi, Zoltán

2008-09-01

We present analytic evaluations of some integrals needed to give explicitly the integrated real-virtual counterterms, based on a recently proposed subtraction scheme for next-to-next-to-leading order (NNLO) jet cross sections. After an algebraic reduction of the integrals, integration-by-parts identities are used for the reduction to master integrals and for the computation of the master integrals themselves by means of differential equations. The results are written in terms of one- and two-dimensional harmonic polylogarithms, once an extension of the standard basis is made. We expect that the techniques described here will be useful in computing other integrals emerging in calculations in perturbative quantum field theories.

A general statistical test for correlations in a finite-length time series.

PubMed

Hanson, Jeffery A; Yang, Haw

2008-06-07

The statistical properties of the autocorrelation function from a time series composed of independently and identically distributed stochastic variables has been studied. Analytical expressions for the autocorrelation function's variance have been derived. It has been found that two common ways of calculating the autocorrelation, moving-average and Fourier transform, exhibit different uncertainty characteristics. For periodic time series, the Fourier transform method is preferred because it gives smaller uncertainties that are uniform through all time lags. Based on these analytical results, a statistically robust method has been proposed to test the existence of correlations in a time series. The statistical test is verified by computer simulations and an application to single-molecule fluorescence spectroscopy is discussed.

An analytical optimization model for infrared image enhancement via local context

NASA Astrophysics Data System (ADS)

Xu, Yongjian; Liang, Kun; Xiong, Yiru; Wang, Hui

2017-12-01

The requirement for high-quality infrared images is constantly increasing in both military and civilian areas, and it is always associated with little distortion and appropriate contrast, while infrared images commonly have some shortcomings such as low contrast. In this paper, we propose a novel infrared image histogram enhancement algorithm based on local context. By constraining the enhanced image to have high local contrast, a regularized analytical optimization model is proposed to enhance infrared images. The local contrast is determined by evaluating whether two intensities are neighbors and calculating their differences. The comparison on 8-bit images shows that the proposed method can enhance the infrared images with more details and lower noise.

Geometrical layout and optics modelling of the surface science beamline station at the SESAME synchrotron radiation facility.

PubMed

Salah, Wa'el; Sanchez del Rio, Manuel

2011-05-01

The layout and the optical performance of the SGM branch of the D09 bending-magnet beamline, under construction at SESAME, are presented. The beamline is based on the Dragon-type design and delivers photons over the spectral range 15-250 eV. One fixed entrance slit and a movable exit slit are used. The performance of the beamline has been characterized by calculating the mirror reflectivities and the grating efficiencies. The flux and resolution were calculated by ray-tracing using SHADOW. The grating diffraction efficiencies were calculated using the GRADIF code. The results and the overall shapes of the predicted curves are in reasonable agreement with those obtained using an analytical formula.

Rapid calculation of acoustic fields from arbitrary continuous-wave sources.

PubMed

Treeby, Bradley E; Budisky, Jakub; Wise, Elliott S; Jaros, Jiri; Cox, B T

2018-01-01

A Green's function solution is derived for calculating the acoustic field generated by phased array transducers of arbitrary shape when driven by a single frequency continuous wave excitation with spatially varying amplitude and phase. The solution is based on the Green's function for the homogeneous wave equation expressed in the spatial frequency domain or k-space. The temporal convolution integral is solved analytically, and the remaining integrals are expressed in the form of the spatial Fourier transform. This allows the acoustic pressure for all spatial positions to be calculated in a single step using two fast Fourier transforms. The model is demonstrated through several numerical examples, including single element rectangular and spherically focused bowl transducers, and multi-element linear and hemispherical arrays.

Determination of localization accuracy based on experimentally acquired image sets: applications to single molecule microscopy

PubMed Central

Tahmasbi, Amir; Ward, E. Sally; Ober, Raimund J.

2015-01-01

Fluorescence microscopy is a photon-limited imaging modality that allows the study of subcellular objects and processes with high specificity. The best possible accuracy (standard deviation) with which an object of interest can be localized when imaged using a fluorescence microscope is typically calculated using the Cramér-Rao lower bound, that is, the inverse of the Fisher information. However, the current approach for the calculation of the best possible localization accuracy relies on an analytical expression for the image of the object. This can pose practical challenges since it is often difficult to find appropriate analytical models for the images of general objects. In this study, we instead develop an approach that directly uses an experimentally collected image set to calculate the best possible localization accuracy for a general subcellular object. In this approach, we fit splines, i.e. smoothly connected piecewise polynomials, to the experimentally collected image set to provide a continuous model of the object, which can then be used for the calculation of the best possible localization accuracy. Due to its practical importance, we investigate in detail the application of the proposed approach in single molecule fluorescence microscopy. In this case, the object of interest is a point source and, therefore, the acquired image set pertains to an experimental point spread function. PMID:25837101

Background for Joint Systems Aspects of AIR 6000

DTIC Science & Technology

2000-04-01

Checkland’s Soft Systems Methodology [7, 8,9]. The analytical techniques that are proposed for joint systems work are based on calculating probability...Supporting Global Interests 21 DSTO-CR-0155 SLMP Structural Life Management Plan SOW Stand-Off Weapon SSM Soft Systems Methodology UAV Uninhabited Aerial... Systems Methodology in Action, John Wiley & Sons, Chichester, 1990. [101 Pearl, Judea, Probabilistic Reasoning in Intelligent Systems: Networks of Plausible

Verification of Modelica-Based Models with Analytical Solutions for Tritium Diffusion

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

Rader, Jordan D.; Greenwood, Michael Scott; Humrickhouse, Paul W.

Here, tritium transport in metal and molten salt fluids combined with diffusion through high-temperature structural materials is an important phenomenon in both magnetic confinement fusion (MCF) and molten salt reactor (MSR) applications. For MCF, tritium is desirable to capture for fusion fuel. For MSRs, uncaptured tritium potentially can be released to the environment. In either application, quantifying the time- and space-dependent tritium concentration in the working fluid(s) and structural components is necessary.Whereas capability exists specifically for calculating tritium transport in such systems (e.g., using TMAP for fusion reactors), it is desirable to unify the calculation of tritium transport with othermore » system variables such as dynamic fluid and structure temperature combined with control systems such as those that might be found in a system code. Some capability for radioactive trace substance transport exists in thermal-hydraulic systems codes (e.g., RELAP5-3D); however, this capability is not coupled to species diffusion through solids. Combined calculations of tritium transport and thermal-hydraulic solution have been demonstrated with TRIDENT but only for a specific type of MSR.Researchers at Oak Ridge National Laboratory have developed a set of Modelica-based dynamic system modeling tools called TRANsient Simulation Framework Of Reconfigurable Models (TRANSFORM) that were used previously to model advanced fission reactors and associated systems. In this system, the augmented TRANSFORM library includes dynamically coupled fluid and solid trace substance transport and diffusion. Results from simulations are compared against analytical solutions for verification.« less

Verification of Modelica-Based Models with Analytical Solutions for Tritium Diffusion

DOE PAGES

Rader, Jordan D.; Greenwood, Michael Scott; Humrickhouse, Paul W.

2018-03-20

Here, tritium transport in metal and molten salt fluids combined with diffusion through high-temperature structural materials is an important phenomenon in both magnetic confinement fusion (MCF) and molten salt reactor (MSR) applications. For MCF, tritium is desirable to capture for fusion fuel. For MSRs, uncaptured tritium potentially can be released to the environment. In either application, quantifying the time- and space-dependent tritium concentration in the working fluid(s) and structural components is necessary.Whereas capability exists specifically for calculating tritium transport in such systems (e.g., using TMAP for fusion reactors), it is desirable to unify the calculation of tritium transport with othermore » system variables such as dynamic fluid and structure temperature combined with control systems such as those that might be found in a system code. Some capability for radioactive trace substance transport exists in thermal-hydraulic systems codes (e.g., RELAP5-3D); however, this capability is not coupled to species diffusion through solids. Combined calculations of tritium transport and thermal-hydraulic solution have been demonstrated with TRIDENT but only for a specific type of MSR.Researchers at Oak Ridge National Laboratory have developed a set of Modelica-based dynamic system modeling tools called TRANsient Simulation Framework Of Reconfigurable Models (TRANSFORM) that were used previously to model advanced fission reactors and associated systems. In this system, the augmented TRANSFORM library includes dynamically coupled fluid and solid trace substance transport and diffusion. Results from simulations are compared against analytical solutions for verification.« less

Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach.

PubMed

Cecchet, F; Lis, D; Caudano, Y; Mani, A A; Peremans, A; Champagne, B; Guthmuller, J

2012-03-28

The knowledge of the first hyperpolarizability tensor elements of molecular groups is crucial for a quantitative interpretation of the sum frequency generation (SFG) activity of thin organic films at interfaces. Here, the SFG response of the terminal methyl group of a dodecanethiol (DDT) monolayer has been interpreted on the basis of calculations performed at the density functional theory (DFT) level of approximation. In particular, DFT calculations have been carried out on three classes of models for the aliphatic chains. The first class of models consists of aliphatic chains, containing from 3 to 12 carbon atoms, in which only one methyl group can freely vibrate, while the rest of the chain is frozen by a strong overweight of its C and H atoms. This enables us to localize the probed vibrational modes on the methyl group. In the second class, only one methyl group is frozen, while the entire remaining chain is allowed to vibrate. This enables us to analyse the influence of the aliphatic chain on the methyl stretching vibrations. Finally, the dodecanethiol (DDT) molecule is considered, for which the effects of two dielectrics, i.e. n-hexane and n-dodecane, are investigated. Moreover, DDT calculations are also carried out by using different exchange-correlation (XC) functionals in order to assess the DFT approximations. Using the DFT IR vectors and Raman tensors, the SFG spectrum of DDT has been simulated and the orientation of the methyl group has then been deduced and compared with that obtained using an analytical approach based on a bond additivity model. This analysis shows that when using DFT molecular properties, the predicted orientation of the terminal methyl group tends to converge as a function of the alkyl chain length and that the effects of the chain as well as of the dielectric environment are small. Instead, a more significant difference is observed when comparing the DFT-based results with those obtained from the analytical approach, thus indicating the importance of a quantum chemical description of the hyperpolarizability tensor elements of the methyl group. © 2012 IOP Publishing Ltd

Amplitudes of doping striations: comparison of numerical calculations and analytical approaches

NASA Astrophysics Data System (ADS)

Jung, T.; Müller, G.

1997-02-01

Transient, axisymmetric numerical calculations of the heat and species transport including convection were performed for a simplified vertical gradient freeze (Bridgman) process with bottom seeding for GaAs. Periodical oscillations were superimposed onto the transient heater temperature profile. The amplitudes of the resulting oscillations of the growth rate and the dopant concentration (striations) in the growing crystals are compared with the predictions of analytical models.

Separate patient serum sodium medians from males and females provide independent information on analytical bias.

PubMed

Hansen, Steen Ingemann; Petersen, Per Hyltoft; Lund, Flemming; Fraser, Callum G; Sölétormos, György

2017-10-26

During monitoring of monthly medians of results from patients undertaken to assess analytical stability in routine laboratory performance, the medians for serum sodium for male and female patients were found to be significantly related. Daily, weekly and monthly patient medians of serum sodium for both male and female patients were calculated from results obtained on samples from the population >18 years on three analysers in the hospital laboratory. The half-range of medians was applied as an estimate of the maximum bias. Further, the ratios between the two medians were calculated. The medians of both genders demonstrated dispersions over time, but they were closely connected in like patterns, which were confirmed by the half-range of the ratios of medians for males and females that varied from 0.36% for daily, 0.14% for weekly and 0.036% for monthly ratios over all instruments. The tight relationship between the gender medians for serum sodium is only possible when raw laboratory data are used for calculation. The two patient medians can be used to confirm both and are useful as independent estimates of analytical bias during constant calibration periods. In contrast to the gender combined median, the estimate of analytical bias can be confirmed further by calculation of the ratios of medians for males and females.

An improved 3D MoF method based on analytical partial derivatives

NASA Astrophysics Data System (ADS)

Chen, Xiang; Zhang, Xiong

2016-12-01

MoF (Moment of Fluid) method is one of the most accurate approaches among various surface reconstruction algorithms. As other second order methods, MoF method needs to solve an implicit optimization problem to obtain the optimal approximate surface. Therefore, the partial derivatives of the objective function have to be involved during the iteration for efficiency and accuracy. However, to the best of our knowledge, the derivatives are currently estimated numerically by finite difference approximation because it is very difficult to obtain the analytical derivatives of the object function for an implicit optimization problem. Employing numerical derivatives in an iteration not only increase the computational cost, but also deteriorate the convergence rate and robustness of the iteration due to their numerical error. In this paper, the analytical first order partial derivatives of the objective function are deduced for 3D problems. The analytical derivatives can be calculated accurately, so they are incorporated into the MoF method to improve its accuracy, efficiency and robustness. Numerical studies show that by using the analytical derivatives the iterations are converged in all mixed cells with the efficiency improvement of 3 to 4 times.

Ab initio based potential energy surface and kinetics study of the OH + NH3 hydrogen abstraction reaction.

PubMed

Monge-Palacios, M; Rangel, C; Espinosa-Garcia, J

2013-02-28

A full-dimensional analytical potential energy surface (PES) for the OH + NH3 → H2O + NH2 gas-phase reaction was developed based exclusively on high-level ab initio calculations. This reaction presents a very complicated shape with wells along the reaction path. Using a wide spectrum of properties of the reactive system (equilibrium geometries, vibrational frequencies, and relative energies of the stationary points, topology of the reaction path, and points on the reaction swath) as reference, the resulting analytical PES reproduces reasonably well the input ab initio information obtained at the coupled-cluster single double triple (CCSD(T)) = FULL/aug-cc-pVTZ//CCSD(T) = FC/cc-pVTZ single point level, which represents a severe test of the new surface. As a first application, on this analytical PES we perform an extensive kinetics study using variational transition-state theory with semiclassical transmission coefficients over a wide temperature range, 200-2000 K. The forward rate constants reproduce the experimental measurements, while the reverse ones are slightly underestimated. However, the detailed analysis of the experimental equilibrium constants (from which the reverse rate constants are obtained) permits us to conclude that the experimental reverse rate constants must be re-evaluated. Another severe test of the new surface is the analysis of the kinetic isotope effects (KIEs), which were not included in the fitting procedure. The KIEs reproduce the values obtained from ab initio calculations in the common temperature range, although unfortunately no experimental information is available for comparison.

Robust electroencephalogram phase estimation with applications in brain-computer interface systems.

PubMed

Seraj, Esmaeil; Sameni, Reza

2017-03-01

In this study, a robust method is developed for frequency-specific electroencephalogram (EEG) phase extraction using the analytic representation of the EEG. Based on recent theoretical findings in this area, it is shown that some of the phase variations-previously associated to the brain response-are systematic side-effects of the methods used for EEG phase calculation, especially during low analytical amplitude segments of the EEG. With this insight, the proposed method generates randomized ensembles of the EEG phase using minor perturbations in the zero-pole loci of narrow-band filters, followed by phase estimation using the signal's analytical form and ensemble averaging over the randomized ensembles to obtain a robust EEG phase and frequency. This Monte Carlo estimation method is shown to be very robust to noise and minor changes of the filter parameters and reduces the effect of fake EEG phase jumps, which do not have a cerebral origin. As proof of concept, the proposed method is used for extracting EEG phase features for a brain computer interface (BCI) application. The results show significant improvement in classification rates using rather simple phase-related features and a standard K-nearest neighbors and random forest classifiers, over a standard BCI dataset. The average performance was improved between 4-7% (in absence of additive noise) and 8-12% (in presence of additive noise). The significance of these improvements was statistically confirmed by a paired sample t-test, with 0.01 and 0.03 p-values, respectively. The proposed method for EEG phase calculation is very generic and may be applied to other EEG phase-based studies.

Reynolds Stress Distributions and the Measurement and Calculation of Eddy Viscosity in Gravity Currents

NASA Astrophysics Data System (ADS)

Kelly, R. W.; Chalk, C.; Dorrell, R. M.; Peakall, J.; Burns, A. D.; Keevil, G. M.; Thomas, R. E.; Williams, G.

2016-12-01

In the natural environment, gravity currents transport large volumes of sediment great distances and are often considered one of the most important mechanisms for sediment transport in ocean basins. Deposits from many individual submarine gravity currents, turbidites, ultimately form submarine fan systems. These are the largest sedimentary systems on the planet and contain valuable hydrocarbon reserves. Moreover, the impact of these currents on submarine technologies and seafloor infrastructure can be devastating and therefore they are of significant interest to a wide range of industries. Here we present experimental, numerical and theoretical models of time-averaged turbulent shear stresses, i.e. Reynolds stresses. Reynolds stresses can be conceptually parameterised by an eddy viscosity parameter that relates chaotic fluid motion to diffusive type processes. As such, it is a useful parameter for indicating the extent of internal mixing and is used extensively in both numerical and analytical modelling of both open-channel and gravity driven flows. However, a lack of knowledge of the turbulent structure of gravity currents limits many hydro- and morphodynamic models. High resolution 3-dimensional experimental velocity data, gathered using acoustic Doppler profiling velocimetry, enabled direct calculation of stresses and eddy viscosity. Comparison of experimental data to CFD and analytical models allowed the testing of eddy viscosity-based turbulent mixing models. The calculated eddy viscosity profile is parabolic in nature in both the upper and lower shear layers. However, an apparent breakdown in the Boussinesq hypothesis (used to calculate the eddy viscosity and upon which many numerical models are based) is observed in the region of the current around the velocity maximum. With the use of accompanying density data it is suggested that the effect of stratification on eddy viscosity is significant and alternative formulations may be required.

An analytical approach for the calculation of stress-intensity factors in transformation-toughened ceramics

NASA Astrophysics Data System (ADS)

Müller, W. H.

1990-12-01

Stress-induced transformation toughening in Zirconia-containing ceramics is described analytically by means of a quantitative model: A Griffith crack which interacts with a transformed, circular Zirconia inclusion. Due to its volume expansion, a ZrO2-particle compresses its flanks, whereas a particle in front of the crack opens the flanks such that the crack will be attracted and finally absorbed. Erdogan's integral equation technique is applied to calculate the dislocation functions and the stress-intensity-factors which correspond to these situations. In order to derive analytical expressions, the elastic constants of the inclusion and the matrix are assumed to be equal.

Verification of an Analytical Method for Measuring Crystal Nucleation Rates in Glasses from DTA Data

NASA Technical Reports Server (NTRS)

Ranasinghe, K. S.; Wei, P. F.; Kelton, K. F.; Ray, C. S.; Day, D. E.

2004-01-01

A recently proposed analytical (DTA) method for estimating the nucleation rates in glasses has been evaluated by comparing experimental data with numerically computed nucleation rates for a model lithium disilicate glass. The time and temperature dependent nucleation rates were predicted using the model and compared with those values from an analysis of numerically calculated DTA curves. The validity of the numerical approach was demonstrated earlier by a comparison with experimental data. The excellent agreement between the nucleation rates from the model calculations and fiom the computer generated DTA data demonstrates the validity of the proposed analytical DTA method.

Analytic derivation of the next-to-leading order proton structure function F2p(x ,Q2) based on the Laplace transformation

NASA Astrophysics Data System (ADS)

Khanpour, Hamzeh; Mirjalili, Abolfazl; Tehrani, S. Atashbar

2017-03-01

An analytical solution based on the Laplace transformation technique for the Dokshitzer-Gribov-Lipatov-Altarelli-Parisi (DGLAP) evolution equations is presented at next-to-leading order accuracy in perturbative QCD. This technique is also applied to extract the analytical solution for the proton structure function, F2p(x ,Q2) , in the Laplace s space. We present the results for the separate parton distributions of all parton species, including valence quark densities, the antiquark and strange sea parton distribution functions (PDFs), and the gluon distribution. We successfully compare the obtained parton distribution functions and the proton structure function with the results from GJR08 [Gluck, Jimenez-Delgado, and Reya, Eur. Phys. J. C 53, 355 (2008)], 10.1140/epjc/s10052-007-0462-9 and KKT12 [Khanpour, Khorramian, and Tehrani, J. Phys. G 40, 045002 (2013)], 10.1088/0954-3899/40/4/045002 parametrization models as well as the x -space results using QCDnum code. Our calculations show a very good agreement with the available theoretical models as well as the deep inelastic scattering (DIS) experimental data throughout the small and large values of x . The use of our analytical solution to extract the parton densities and the proton structure function is discussed in detail to justify the analysis method, considering the accuracy and speed of calculations. Overall, the accuracy we obtain from the analytical solution using the inverse Laplace transform technique is found to be better than 1 part in 104 to 105. We also present a detailed QCD analysis of nonsinglet structure functions using all available DIS data to perform global QCD fits. In this regard we employ the Jacobi polynomial approach to convert the results from Laplace s space to Bjorken x space. The extracted valence quark densities are also presented and compared to the JR14, MMHT14, NNPDF, and CJ15 PDFs sets. We evaluate the numerical effects of target mass corrections (TMCs) and higher twist (HT) terms on various structure functions, and compare fits to data with and without these corrections.

An empirical model for calculation of the collimator contamination dose in therapeutic proton beams

NASA Astrophysics Data System (ADS)

Vidal, M.; De Marzi, L.; Szymanowski, H.; Guinement, L.; Nauraye, C.; Hierso, E.; Freud, N.; Ferrand, R.; François, P.; Sarrut, D.

2016-02-01

Collimators are used as lateral beam shaping devices in proton therapy with passive scattering beam lines. The dose contamination due to collimator scattering can be as high as 10% of the maximum dose and influences calculation of the output factor or monitor units (MU). To date, commercial treatment planning systems generally use a zero-thickness collimator approximation ignoring edge scattering in the aperture collimator and few analytical models have been proposed to take scattering effects into account, mainly limited to the inner collimator face component. The aim of this study was to characterize and model aperture contamination by means of a fast and accurate analytical model. The entrance face collimator scatter distribution was modeled as a 3D secondary dose source. Predicted dose contaminations were compared to measurements and Monte Carlo simulations. Measurements were performed on two different proton beam lines (a fixed horizontal beam line and a gantry beam line) with divergent apertures and for several field sizes and energies. Discrepancies between analytical algorithm dose prediction and measurements were decreased from 10% to 2% using the proposed model. Gamma-index (2%/1 mm) was respected for more than 90% of pixels. The proposed analytical algorithm increases the accuracy of analytical dose calculations with reasonable computation times.

Charged aerodynamics of a Low Earth Orbit cylinder

NASA Astrophysics Data System (ADS)

Capon, C. J.; Brown, M.; Boyce, R. R.

2016-11-01

This work investigates the charged aerodynamic interaction of a Low Earth Orbiting (LEO) cylinder with the ionosphere. The ratio of charge to neutral drag force on a 2D LEO cylinder with diffusely reflecting cool walls is derived analytically and compared against self-consistent electrostatic Particle-in-Cell (PIC) simulations. Analytical calculations predict that neglecting charged drag in an O+ dominated LEO plasma with a neutral to ion number density ratio of 102 will cause a 10% over-prediction of O density based on body accelerations when body potential (ɸB) is ≤ -390 V. Above 900 km altitude in LEO, where H+ becomes the dominant ion species, analytical predictions suggest charge drag becomes equivalent to neutral drag for ɸB ≤ -0.75 V. Comparing analytical predictions against PIC simulations in the range of 0 < - ɸB < 50 V found that analytical charged drag was under-estimated for all body potentials; the degree of under-estimation increasing with ɸB. Based on the -50 V PIC simulations, our in-house 6 degree of freedom orbital propagator saw a reduction in the semi-major axis of a 10 kg satellite at 700 km of 6.9 m/day and 0.98 m/day at 900 km compared that caused purely by neutral drag - 0.67 m/day and 0.056 m/day respectively. Hence, this work provides initial evidence that charged aerodynamics may become significant compared to neutral aerodynamics for high voltage LEO bodies.

Multiplicity distributions of gluon and quark jets and a test of QCD analytic calculations

NASA Astrophysics Data System (ADS)

Gary, J. William

1999-03-01

Gluon jets are identified in e +e - hadronic annihilation events by tagging two quark jets in the same hemisphere of an event. The gluon jet is defined inclusively as all the particles in the opposite hemisphere. Gluon hets defined in this manner have a close correspondence to gluon jets as they are defined for analytic calculations, and are almost independent of a jet finding algorithm. The mean and first few higher moments of the gluon jet charged particle multiplicity distribution are compared to the analogous results found for light quark (uds) jets, also defined inclusively. Large differences are observed between the mean, skew and curtosis values of the gluon and quark jets, but not between their dispersions. The cumulant factorial moments of the distributions are also measured, and are used to test the predictions of QCD analytic calculations. A calculation which includes next-to-next-to-leading order corrections and energy conservation is observed to provide a much improved description of the separated gluon and quark jet cumulant moments compared to a next-to-leading order calculation without energy conservation. There is good quantitative agreement between the data and calculations for the ratios of the cumulant moments between gluon and quark jets. The data sample used is the LEP-1 sample of the OPAL experiment at LEP.

Comparison of NMR simulations of porous media derived from analytical and voxelized representations.

PubMed

Jin, Guodong; Torres-Verdín, Carlos; Toumelin, Emmanuel

2009-10-01

We develop and compare two formulations of the random-walk method, grain-based and voxel-based, to simulate the nuclear-magnetic-resonance (NMR) response of fluids contained in various models of porous media. The grain-based approach uses a spherical grain pack as input, where the solid surface is analytically defined without an approximation. In the voxel-based approach, the input is a computer-tomography or computer-generated image of reconstructed porous media. Implementation of the two approaches is largely the same, except for the representation of porous media. For comparison, both approaches are applied to various analytical and digitized models of porous media: isolated spherical pore, simple cubic packing of spheres, and random packings of monodisperse and polydisperse spheres. We find that spin magnetization decays much faster in the digitized models than in their analytical counterparts. The difference in decay rate relates to the overestimation of surface area due to the discretization of the sample; it cannot be eliminated even if the voxel size decreases. However, once considering the effect of surface-area increase in the simulation of surface relaxation, good quantitative agreement is found between the two approaches. Different grain or pore shapes entail different rates of increase of surface area, whereupon we emphasize that the value of the "surface-area-corrected" coefficient may not be universal. Using an example of X-ray-CT image of Fontainebleau rock sample, we show that voxel size has a significant effect on the calculated surface area and, therefore, on the numerically simulated magnetization response.

On the use of an analytic source model for dose calculations in precision image-guided small animal radiotherapy.

PubMed

Granton, Patrick V; Verhaegen, Frank

2013-05-21

Precision image-guided small animal radiotherapy is rapidly advancing through the use of dedicated micro-irradiation devices. However, precise modeling of these devices in model-based dose-calculation algorithms such as Monte Carlo (MC) simulations continue to present challenges due to a combination of very small beams, low mechanical tolerances on beam collimation, positioning and long calculation times. The specific intent of this investigation is to introduce and demonstrate the viability of a fast analytical source model (AM) for use in either investigating improvements in collimator design or for use in faster dose calculations. MC models using BEAMnrc were developed for circular and square fields sizes from 1 to 25 mm in diameter (or side) that incorporated the intensity distribution of the focal spot modeled after an experimental pinhole image. These MC models were used to generate phase space files (PSFMC) at the exit of the collimators. An AM was developed that included the intensity distribution of the focal spot, a pre-calculated x-ray spectrum, and the collimator-specific entrance and exit apertures. The AM was used to generate photon fluence intensity distributions (ΦAM) and PSFAM containing photons radiating at angles according to the focal spot intensity distribution. MC dose calculations using DOSXYZnrc in a water and mouse phantom differing only by source used (PSFMC versus PSFAM) were found to agree within 7% and 4% for the smallest 1 and 2 mm collimator, respectively, and within 1% for all other field sizes based on depth dose profiles. PSF generation times were approximately 1200 times faster for the smallest beam and 19 times faster for the largest beam. The influence of the focal spot intensity distribution on output and on beam shape was quantified and found to play a significant role in calculated dose distributions. Beam profile differences due to collimator alignment were found in both small and large collimators sensitive to shifts of 1 mm with respect to the central axis.

Ab Initio and Analytic Intermolecular Potentials for Ar-CF₄

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

Vayner, Grigoriy; Alexeev, Yuri; Wang, Jiangping

2006-03-09

Ab initio calculations at the CCSD(T) level of theory are performed to characterize the Ar + CF ₄ intermolecular potential. Extensive calculations, with and without a correction for basis set superposition error (BSSE), are performed with the cc-pVTZ basis set. Additional calculations are performed with other correlation consistent (cc) basis sets to extrapolate the Ar---CF₄potential energy minimum to the complete basis set (CBS) limit. Both the size of the basis set and BSSE have substantial effects on the Ar + CF₄ potential. Calculations with the cc-pVTZ basis set and without a BSSE correction, appear to give a good representation ofmore » the potential at the CBS limit and with a BSSE correction. In addition, MP2 theory is found to give potential energies in very good agreement with those determined by the much higher level CCSD(T) theory. Two analytic potential energy functions were determined for Ar + CF₄by fitting the cc-pVTZ calculations both with and without a BSSE correction. These analytic functions were written as a sum of two body potentials and excellent fits to the ab initio potentials were obtained by representing each two body interaction as a Buckingham potential.« less

Acid-Base Chemistry of White Wine: Analytical Characterisation and Chemical Modelling

PubMed Central

Prenesti, Enrico; Berto, Silvia; Toso, Simona; Daniele, Pier Giuseppe

2012-01-01

A chemical model of the acid-base properties is optimized for each white wine under study, together with the calculation of their ionic strength, taking into account the contributions of all significant ionic species (strong electrolytes and weak one sensitive to the chemical equilibria). Coupling the HPLC-IEC and HPLC-RP methods, we are able to quantify up to 12 carboxylic acids, the most relevant substances responsible of the acid-base equilibria of wine. The analytical concentration of carboxylic acids and of other acid-base active substances was used as input, with the total acidity, for the chemical modelling step of the study based on the contemporary treatment of overlapped protonation equilibria. New protonation constants were refined (L-lactic and succinic acids) with respect to our previous investigation on red wines. Attention was paid for mixed solvent (ethanol-water mixture), ionic strength, and temperature to ensure a thermodynamic level to the study. Validation of the chemical model optimized is achieved by way of conductometric measurements and using a synthetic “wine” especially adapted for testing. PMID:22566762

Acid-base chemistry of white wine: analytical characterisation and chemical modelling.

PubMed

Prenesti, Enrico; Berto, Silvia; Toso, Simona; Daniele, Pier Giuseppe

2012-01-01

A chemical model of the acid-base properties is optimized for each white wine under study, together with the calculation of their ionic strength, taking into account the contributions of all significant ionic species (strong electrolytes and weak one sensitive to the chemical equilibria). Coupling the HPLC-IEC and HPLC-RP methods, we are able to quantify up to 12 carboxylic acids, the most relevant substances responsible of the acid-base equilibria of wine. The analytical concentration of carboxylic acids and of other acid-base active substances was used as input, with the total acidity, for the chemical modelling step of the study based on the contemporary treatment of overlapped protonation equilibria. New protonation constants were refined (L-lactic and succinic acids) with respect to our previous investigation on red wines. Attention was paid for mixed solvent (ethanol-water mixture), ionic strength, and temperature to ensure a thermodynamic level to the study. Validation of the chemical model optimized is achieved by way of conductometric measurements and using a synthetic "wine" especially adapted for testing.

Comparison of Cluster, Slab, and Analytic Potential Models for the Dimethyl Methylphosphonate (DMMP)/TiO2 (110) Intermolecular Interaction

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

Yang, Li; Tunega, Daniel; Xu, Lai

2013-08-29

In a previous study (J. Phys. Chem. C 2011, 115, 12403) cluster models for the TiO2 rutile (110) surface and MP2 calculations were used to develop an analytic potential energy function for dimethyl methylphosphonate (DMMP) interacting with this surface. In the work presented here, this analytic potential and MP2 cluster models are compared with DFT "slab" calculations for DMMP interacting with the TiO2 (110) surface and with DFT cluster models for the TiO2 (110) surface. The DFT slab calculations were performed with the PW91 and PBE functionals. The analytic potential gives DMMP/ TiO2 (110) potential energy curves in excellent agreementmore » with those obtained from the slab calculations. The cluster models for the TiO2 (110) surface, used for the MP2 calculations, were extended to DFT calculations with the B3LYP, PW91, and PBE functional. These DFT calculations do not give DMMP/TiO2 (110) interaction energies which agree with those from the DFT slab calculations. Analyses of the wave functions for these cluster models show that they do not accurately represent the HOMO and LUMO for the surface, which should be 2p and 3d orbitals, respectively, and the models also do not give an accurate band gap. The MP2 cluster models do not accurately represent the LUMO and that they give accurate DMMP/TiO2 (110) interaction energies is apparently fortuitous, arising from their highly inaccurate band gaps. Accurate cluster models, consisting of 7, 10, and 15 Ti-atoms and which have the correct HOMO and LUMO properties, are proposed. The work presented here illustrates the care that must be taken in "constructing" cluster models which accurately model surfaces.« less

Epp: A C++ EGSnrc user code for x-ray imaging and scattering simulations

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

Lippuner, Jonas; Elbakri, Idris A.; Cui Congwu

2011-03-15

Purpose: Easy particle propagation (Epp) is a user code for the EGSnrc code package based on the C++ class library egspp. A main feature of egspp (and Epp) is the ability to use analytical objects to construct simulation geometries. The authors developed Epp to facilitate the simulation of x-ray imaging geometries, especially in the case of scatter studies. While direct use of egspp requires knowledge of C++, Epp requires no programming experience. Methods: Epp's features include calculation of dose deposited in a voxelized phantom and photon propagation to a user-defined imaging plane. Projection images of primary, single Rayleigh scattered, singlemore » Compton scattered, and multiple scattered photons may be generated. Epp input files can be nested, allowing for the construction of complex simulation geometries from more basic components. To demonstrate the imaging features of Epp, the authors simulate 38 keV x rays from a point source propagating through a water cylinder 12 cm in diameter, using both analytical and voxelized representations of the cylinder. The simulation generates projection images of primary and scattered photons at a user-defined imaging plane. The authors also simulate dose scoring in the voxelized version of the phantom in both Epp and DOSXYZnrc and examine the accuracy of Epp using the Kawrakow-Fippel test. Results: The results of the imaging simulations with Epp using voxelized and analytical descriptions of the water cylinder agree within 1%. The results of the Kawrakow-Fippel test suggest good agreement between Epp and DOSXYZnrc. Conclusions: Epp provides the user with useful features, including the ability to build complex geometries from simpler ones and the ability to generate images of scattered and primary photons. There is no inherent computational time saving arising from Epp, except for those arising from egspp's ability to use analytical representations of simulation geometries. Epp agrees with DOSXYZnrc in dose calculation, since they are both based on the well-validated standard EGSnrc radiation transport physics model.« less

Analytical Algorithms to Quantify the Uncertainty in Remaining Useful Life Prediction

NASA Technical Reports Server (NTRS)

Sankararaman, Shankar; Saxena, Abhinav; Daigle, Matthew; Goebel, Kai

2013-01-01

This paper investigates the use of analytical algorithms to quantify the uncertainty in the remaining useful life (RUL) estimate of components used in aerospace applications. The prediction of RUL is affected by several sources of uncertainty and it is important to systematically quantify their combined effect by computing the uncertainty in the RUL prediction in order to aid risk assessment, risk mitigation, and decisionmaking. While sampling-based algorithms have been conventionally used for quantifying the uncertainty in RUL, analytical algorithms are computationally cheaper and sometimes, are better suited for online decision-making. While exact analytical algorithms are available only for certain special cases (for e.g., linear models with Gaussian variables), effective approximations can be made using the the first-order second moment method (FOSM), the first-order reliability method (FORM), and the inverse first-order reliability method (Inverse FORM). These methods can be used not only to calculate the entire probability distribution of RUL but also to obtain probability bounds on RUL. This paper explains these three methods in detail and illustrates them using the state-space model of a lithium-ion battery.

Molecular modeling of polymer composite interactions with analytes in electronic nose sensors for environmental monitoring in International Space Station

NASA Technical Reports Server (NTRS)

Shevade, A. V.; Ryan, M. A.; Homer, M. L.; Manfreda, A. M.; Zhou, H.; Manatt, K.

2002-01-01

We report a molecular modeling study to investigate the polymer-carbon black (CB) composite-analyte interactions in resistive sensors. These sensors comprise the JPL Electronic Nose (ENose) sensing array developed for monitoring breathing air in human habitats. The polymer in the composite is modeled based on its stereisomerism and sequence isomerism, while the CB is modeled as uncharged naphthalene rings (with no hydrogens). The Dreiding 2.21 force field is used for the polymer and solvent molecules and graphite parameters are assigned to the carbon black atoms. A combination of molecular mechanics (MM) and molecular dynamics (NPT-MD and NVT-MD) techniques are used to obtain the equilibrium composite structure by inserting naphthalene rings in the polymer matrix. Polymers considered for this work include poly(4- vinylphenol), polyethylene oxide, and ethyl cellulose. Analytes studied are representative of both inorganic (ammonia) and organic (methanol, toluene, hydrazine) compounds. The results are analyzed for the composite microstructure by calculating the radial distribution profiles as well as for the sensor response by predicting the interaction energies of the analytes with the composites.

Molecular modeling of polymer composite-analyte interactions in electronic nose sensors

NASA Technical Reports Server (NTRS)

Shevade, A. V.; Ryan, M. A.; Homer, M. L.; Manfreda, A. M.; Zhou, H.; Manatt, K. S.

2003-01-01

We report a molecular modeling study to investigate the polymer-carbon black (CB) composite-analyte interactions in resistive sensors. These sensors comprise the JPL electronic nose (ENose) sensing array developed for monitoring breathing air in human habitats. The polymer in the composite is modeled based on its stereoisomerism and sequence isomerism, while the CB is modeled as uncharged naphthalene rings with no hydrogens. The Dreiding 2.21 force field is used for the polymer, solvent molecules and graphite parameters are assigned to the carbon black atoms. A combination of molecular mechanics (MM) and molecular dynamics (NPT-MD and NVT-MD) techniques are used to obtain the equilibrium composite structure by inserting naphthalene rings in the polymer matrix. Polymers considered for this work include poly(4-vinylphenol), polyethylene oxide, and ethyl cellulose. Analytes studied are representative of both inorganic and organic compounds. The results are analyzed for the composite microstructure by calculating the radial distribution profiles as well as for the sensor response by predicting the interaction energies of the analytes with the composites. c2003 Elsevier Science B.V. All rights reserved.

Analytic Reflected Lightcurves for Exoplanets

NASA Astrophysics Data System (ADS)

Haggard, Hal M.; Cowan, Nicolas B.

2018-04-01

The disk-integrated reflected brightness of an exoplanet changes as a function of time due to orbital and rotational motion coupled with an inhomogeneous albedo map. We have previously derived analytic reflected lightcurves for spherical harmonic albedo maps in the special case of a synchronously-rotating planet on an edge-on orbit (Cowan, Fuentes & Haggard 2013). In this letter, we present analytic reflected lightcurves for the general case of a planet on an inclined orbit, with arbitrary spin period and non-zero obliquity. We do so for two different albedo basis maps: bright points (δ-maps), and spherical harmonics (Y_l^m-maps). In particular, we use Wigner D-matrices to express an harmonic lightcurve for an arbitrary viewing geometry as a non-linear combination of harmonic lightcurves for the simpler edge-on, synchronously rotating geometry. These solutions will enable future exploration of the degeneracies and information content of reflected lightcurves, as well as fast calculation of lightcurves for mapping exoplanets based on time-resolved photometry. To these ends we make available Exoplanet Analytic Reflected Lightcurves (EARL), a simple open-source code that allows rapid computation of reflected lightcurves.

A fit-for-purpose approach to analytical sensitivity applied to a cardiac troponin assay: time to escape the 'highly-sensitive' trap.

PubMed

Ungerer, Jacobus P J; Pretorius, Carel J

2014-04-01

Highly-sensitive cardiac troponin (cTn) assays are being introduced into the market. In this study we argue that the classification of cTn assays into sensitive and highly-sensitive is flawed and recommend a more appropriate way to characterize analytical sensitivity of cTn assays. The raw data of 2252 cardiac troponin I (cTnI) tests done in duplicate with a 'sensitive' assay was extracted and used to calculate the cTnI levels in all, including those below the 'limit of detection' (LoD) that were censored. Duplicate results were used to determine analytical imprecision. We show that cTnI can be quantified in all samples including those with levels below the LoD and that the actual margins of error decrease as concentrations approach zero. The dichotomous classification of cTn assays into sensitive and highly-sensitive is theoretically flawed and characterizing analytical sensitivity as a continuous variable based on imprecision at 0 and the 99th percentile cut-off would be more appropriate.

Analysis and synthesis of bianisotropic metasurfaces by using analytical approach based on equivalent parameters

NASA Astrophysics Data System (ADS)

Danaeifar, Mohammad; Granpayeh, Nosrat

2018-03-01

An analytical method is presented to analyze and synthesize bianisotropic metasurfaces. The equivalent parameters of metasurfaces in terms of meta-atom properties and other specifications of metasurfaces are derived. These parameters are related to electric, magnetic, and electromagnetic/magnetoelectric dipole moments of the bianisotropic media, and they can simplify the analysis of complicated and multilayer structures. A metasurface of split ring resonators is studied as an example demonstrating the proposed method. The optical properties of the meta-atom are explored, and the calculated polarizabilities are applied to find the reflection coefficient and the equivalent parameters of the metasurface. Finally, a structure consisting of two metasurfaces of the split ring resonators is provided, and the proposed analytical method is applied to derive the reflection coefficient. The validity of this analytical approach is verified by full-wave simulations which demonstrate good accuracy of the equivalent parameter method. This method can be used in the analysis and synthesis of bianisotropic metasurfaces with different materials and in different frequency ranges by considering electric, magnetic, and electromagnetic/magnetoelectric dipole moments.

A simple recirculating flow system for the calibration of polar organic chemical integrative samplers (POCIS): effect of flow rate on different water pollutants.

PubMed

Di Carro, Marina; Bono, Luca; Magi, Emanuele

2014-03-01

A calibration system for POCIS was developed and used to calculate the sampling rates of eight analytes belonging to pesticides, non-steroidal anti-inflammatory drugs and perfluorinated compounds: atrazine, propazine, terbutylazine, diclofenac, ibuprofen, ketoprofen, perfluorooctanoic acid and perfluorooctanesulfonate. Experiments with a linear velocity of 2.0, 5.1, 10.2 and 15.3 cm/s were carried out for 96 h using two different analyte concentrations. POCIS extracts were analyzed by liquid chromatography-tandem mass spectrometry (LC-MS/MS), using multiple reaction monitoring to maximize sensitivity. Results highlighted that the calculated sampling rates are rather constant at the considered concentrations and flow rates. Obtained values of sampling rates were then employed to calculate Time-Weighted Average concentration of the analytes in river and drinking waters. © 2013 Published by Elsevier B.V.

Interaction and charge transfer between dielectric spheres: Exact and approximate analytical solutions.

PubMed

Lindén, Fredrik; Cederquist, Henrik; Zettergren, Henning

2016-11-21

We present exact analytical solutions for charge transfer reactions between two arbitrarily charged hard dielectric spheres. These solutions, and the corresponding exact ones for sphere-sphere interaction energies, include sums that describe polarization effects to infinite orders in the inverse of the distance between the sphere centers. In addition, we show that these exact solutions may be approximated by much simpler analytical expressions that are useful for many practical applications. This is exemplified through calculations of Langevin type cross sections for forming a compound system of two colliding spheres and through calculations of electron transfer cross sections. We find that it is important to account for dielectric properties and finite sphere sizes in such calculations, which for example may be useful for describing the evolution, growth, and dynamics of nanometer sized dielectric objects such as molecular clusters or dust grains in different environments including astrophysical ones.

Variational and perturbative formulations of quantum mechanical/molecular mechanical free energy with mean-field embedding and its analytical gradients.

PubMed

Yamamoto, Takeshi

2008-12-28

Conventional quantum chemical solvation theories are based on the mean-field embedding approximation. That is, the electronic wavefunction is calculated in the presence of the mean field of the environment. In this paper a direct quantum mechanical/molecular mechanical (QM/MM) analog of such a mean-field theory is formulated based on variational and perturbative frameworks. In the variational framework, an appropriate QM/MM free energy functional is defined and is minimized in terms of the trial wavefunction that best approximates the true QM wavefunction in a statistically averaged sense. Analytical free energy gradient is obtained, which takes the form of the gradient of effective QM energy calculated in the averaged MM potential. In the perturbative framework, the above variational procedure is shown to be equivalent to the first-order expansion of the QM energy (in the exact free energy expression) about the self-consistent reference field. This helps understand the relation between the variational procedure and the exact QM/MM free energy as well as existing QM/MM theories. Based on this, several ways are discussed for evaluating non-mean-field effects (i.e., statistical fluctuations of the QM wavefunction) that are neglected in the mean-field calculation. As an illustration, the method is applied to an S(N)2 Menshutkin reaction in water, NH(3)+CH(3)Cl-->NH(3)CH(3) (+)+Cl(-), for which free energy profiles are obtained at the Hartree-Fock, MP2, B3LYP, and BHHLYP levels by integrating the free energy gradient. Non-mean-field effects are evaluated to be <0.5 kcal/mol using a Gaussian fluctuation model for the environment, which suggests that those effects are rather small for the present reaction in water.

Static penetration resistance of soils

NASA Technical Reports Server (NTRS)

Durgunoglu, H. T.; Mitchell, J. K.

1973-01-01

Model test results were used to define the failure mechanism associated with the static penetration resistance of cohesionless and low-cohesion soils. Knowledge of this mechanism has permitted the development of a new analytical method for calculating the ultimate penetration resistance which explicitly accounts for penetrometer base apex angle and roughness, soil friction angle, and the ratio of penetration depth to base width. Curves relating the bearing capacity factors to the soil friction angle are presented for failure in general shear. Strength parameters and penetrometer interaction properties of a fine sand were determined and used as the basis for prediction of the penetration resistance encountered by wedge, cone, and flat-ended penetrometers of different surface roughness using the proposed analytical method. Because of the close agreement between predicted values and values measured in laboratory tests, it appears possible to deduce in-situ soil strength parameters and their variation with depth from the results of static penetration tests.

An analytical drain current model for symmetric double-gate MOSFETs

NASA Astrophysics Data System (ADS)

Yu, Fei; Huang, Gongyi; Lin, Wei; Xu, Chuanzhong

2018-04-01

An analytical surface-potential-based drain current model of symmetric double-gate (sDG) MOSFETs is described as a SPICE compatible model in this paper. The continuous surface and central potentials from the accumulation to the strong inversion regions are solved from the 1-D Poisson's equation in sDG MOSFETs. Furthermore, the drain current is derived from the charge sheet model as a function of the surface potential. Over a wide range of terminal voltages, doping concentrations, and device geometries, the surface potential calculation scheme and drain current model are verified by solving the 1-D Poisson's equation based on the least square method and using the Silvaco Atlas simulation results and experimental data, respectively. Such a model can be adopted as a useful platform to develop the circuit simulator and provide the clear understanding of sDG MOSFET device physics.

Full-wave acoustic and thermal modeling of transcranial ultrasound propagation and investigation of skull-induced aberration correction techniques: a feasibility study.

PubMed

Kyriakou, Adamos; Neufeld, Esra; Werner, Beat; Székely, Gábor; Kuster, Niels

2015-01-01

Transcranial focused ultrasound (tcFUS) is an attractive noninvasive modality for neurosurgical interventions. The presence of the skull, however, compromises the efficiency of tcFUS therapy, as its heterogeneous nature and acoustic characteristics induce significant distortion of the acoustic energy deposition, focal shifts, and thermal gain decrease. Phased-array transducers allow for partial compensation of skull-induced aberrations by application of precalculated phase and amplitude corrections. An integrated numerical framework allowing for 3D full-wave, nonlinear acoustic and thermal simulations has been developed and applied to tcFUS. Simulations were performed to investigate the impact of skull aberrations, the possibility of extending the treatment envelope, and adverse secondary effects. The simulated setup comprised an idealized model of the ExAblate Neuro and a detailed MR-based anatomical head model. Four different approaches were employed to calculate aberration corrections (analytical calculation of the aberration corrections disregarding tissue heterogeneities; a semi-analytical ray-tracing approach compensating for the presence of the skull; two simulation-based time-reversal approaches with and without pressure amplitude corrections which account for the entire anatomy). These impact of these approaches on the pressure and temperature distributions were evaluated for 22 brain-targets. While (semi-)analytical approaches failed to induced high pressure or ablative temperatures in any but the targets in the close vicinity of the geometric focus, simulation-based approaches indicate the possibility of considerably extending the treatment envelope (including targets below the transducer level and locations several centimeters off the geometric focus), generation of sharper foci, and increased targeting accuracy. While the prediction of achievable aberration correction appears to be unaffected by the detailed bone-structure, proper consideration of inhomogeneity is required to predict the pressure distribution for given steering parameters. Simulation-based approaches to calculate aberration corrections may aid in the extension of the tcFUS treatment envelope as well as predict and avoid secondary effects (standing waves, skull heating). Due to their superior performance, simulationbased techniques may prove invaluable in the amelioration of skull-induced aberration effects in tcFUS therapy. The next steps are to investigate shear-wave-induced effects in order to reliably exclude secondary hot-spots, and to develop comprehensive uncertainty assessment and validation procedures.

Bicubic uniform B-spline wavefront fitting technology applied in computer-generated holograms

NASA Astrophysics Data System (ADS)

Cao, Hui; Sun, Jun-qiang; Chen, Guo-jie

2006-02-01

This paper presented a bicubic uniform B-spline wavefront fitting technology to figure out the analytical expression for object wavefront used in Computer-Generated Holograms (CGHs). In many cases, to decrease the difficulty of optical processing, off-axis CGHs rather than complex aspherical surface elements are used in modern advanced military optical systems. In order to design and fabricate off-axis CGH, we have to fit out the analytical expression for object wavefront. Zernike Polynomial is competent for fitting wavefront of centrosymmetric optical systems, but not for axisymmetrical optical systems. Although adopting high-degree polynomials fitting method would achieve higher fitting precision in all fitting nodes, the greatest shortcoming of this method is that any departure from the fitting nodes would result in great fitting error, which is so-called pulsation phenomenon. Furthermore, high-degree polynomials fitting method would increase the calculation time in coding computer-generated hologram and solving basic equation. Basing on the basis function of cubic uniform B-spline and the character mesh of bicubic uniform B-spline wavefront, bicubic uniform B-spline wavefront are described as the product of a series of matrices. Employing standard MATLAB routines, four kinds of different analytical expressions for object wavefront are fitted out by bicubic uniform B-spline as well as high-degree polynomials. Calculation results indicate that, compared with high-degree polynomials, bicubic uniform B-spline is a more competitive method to fit out the analytical expression for object wavefront used in off-axis CGH, for its higher fitting precision and C2 continuity.

High-performance liquid chromatographic enantioseparation of monoterpene-based 2-amino carboxylic acids on macrocyclic glycopeptide-based phases.

PubMed

Sipos, László; Ilisz, István; Pataj, Zoltán; Szakonyi, Zsolt; Fülöp, Ferenc; Armstrong, Daniel W; Péter, Antal

2010-10-29

The enantiomers of five monoterpene-based 2-amino carboxylic acids were directly separated on chiral stationary phases containing macrocyclic glycopeptide antibiotics such as teicoplanin (Astec Chirobiotic T and T2) and teicoplanin aglycone (Chirobiotic TAG) as chiral selectors. The effects of pH, the mobile phase composition, the structure of the analyte and temperature on the separations were investigated. Experiments were performed at constant mobile phase compositions in the temperature range 10-40°C to study the effects of temperature and thermodynamic parameters on separations. Apparent thermodynamic parameters and T(iso) values were calculated from plots of ln k or ln α versus 1/T. Some mechanistic aspects of the chiral recognition process are discussed with respect to the structures of the analytes. It was found that the enantioseparations were in most cases enthalpy driven. The sequence of elution of the enantiomers was determined in all cases. Copyright © 2010 Elsevier B.V. All rights reserved.

Estimation of the diagnostic threshold accounting for decision costs and sampling uncertainty.

PubMed

Skaltsa, Konstantina; Jover, Lluís; Carrasco, Josep Lluís

2010-10-01

Medical diagnostic tests are used to classify subjects as non-diseased or diseased. The classification rule usually consists of classifying subjects using the values of a continuous marker that is dichotomised by means of a threshold. Here, the optimum threshold estimate is found by minimising a cost function that accounts for both decision costs and sampling uncertainty. The cost function is optimised either analytically in a normal distribution setting or empirically in a free-distribution setting when the underlying probability distributions of diseased and non-diseased subjects are unknown. Inference of the threshold estimates is based on approximate analytically standard errors and bootstrap-based approaches. The performance of the proposed methodology is assessed by means of a simulation study, and the sample size required for a given confidence interval precision and sample size ratio is also calculated. Finally, a case example based on previously published data concerning the diagnosis of Alzheimer's patients is provided in order to illustrate the procedure.

CAE "FOCUS" for modelling and simulating electron optics systems: development and application

NASA Astrophysics Data System (ADS)

Trubitsyn, Andrey; Grachev, Evgeny; Gurov, Victor; Bochkov, Ilya; Bochkov, Victor

2017-02-01

Electron optics is a theoretical base of scientific instrument engineering. Mathematical simulation of occurring processes is a base for contemporary design of complicated devices of the electron optics. Problems of the numerical mathematical simulation are effectively solved by CAE system means. CAE "FOCUS" developed by the authors includes fast and accurate methods: boundary element method (BEM) for the electric field calculation, Runge-Kutta- Fieghlberg method for the charged particle trajectory computation controlling an accuracy of calculations, original methods for search of terms for the angular and time-of-flight focusing. CAE "FOCUS" is organized as a collection of modules each of which solves an independent (sub) task. A range of physical and analytical devices, in particular a microfocus X-ray tube of high power, has been developed using this soft.

Pumping tests in nonuniform aquifers - The radially symmetric case

USGS Publications Warehouse

Butler, J.J.

1988-01-01

Traditionally, pumping-test-analysis methodology has been limited to applications involving aquifers whose properties are assumed uniform in space. This work attempts to assess the applicability of analytical methodology to a broader class of units with spatially varying properties. An examination of flow behavior in a simple configuration consisting of pumping from the center of a circular disk embedded in a matrix of differing properties is the basis for this investigation. A solution describing flow in this configuration is obtained through Laplace-transform techniques using analytical and numerical inversion schemes. Approaches for the calculation of flow properties in conditions that can be roughly represented by this simple configuration are proposed. Possible applications include a wide variety of geologic structures, as well as the case of a well skin resulting from drilling or development. Of more importance than the specifics of these techniques for analysis of water-level responses is the insight into flow behavior during a pumping test that is provided by the large-time form of the derived solution. The solution reveals that drawdown during a pumping test can be considered to consist of two components that are dependent and independent of near-well properties, respectively. Such an interpretation of pumping-test drawdown allows some general conclusions to be drawn concerning the relationship between parameters calculated using analytical approaches based on curve-matching and those calculated using approaches based on the slope of a semilog straight line plot. The infinite-series truncation that underlies the semilog analytical approaches is shown to remove further contributions of near-well material to total drawdown. In addition, the semilog distance-drawdown approach is shown to yield an expression that is equivalent to the Thiem equation. These results allow some general recommendations to be made concerning observation-well placement for pumping tests in nonuniform aquifers. The relative diffusivity of material on either side of a discontinuity is shown to be the major factor in controlling flow behavior during the period in which the front of the cone of depression is moving across the discontinuity. Though resulting from an analysis of flow in an idealized configuration, the insights of this work into flow behavior during a pumping test are applicable to a wide class of nonuniform units. ?? 1988.

Calculations of absorbed fractions in small water spheres for low-energy monoenergetic electrons and the Auger-emitting radionuclides (123)Ι and (125)Ι.

PubMed

Bousis, Christos; Emfietzoglou, Dimitris; Nikjoo, Hooshang

2012-12-01

To calculate the absorbed fraction (AF) of low energy electrons in small tissue-equivalent spherical volumes by Monte Carlo (MC) track structure simulation and assess the influence of phase (liquid water versus density-scaled water vapor) and of the continuous-slowing-down approximation (CSDA) used in semi-analytic calculations. An event-by-event MC code simulating the transport of electrons in both the vapor and liquid phase of water using appropriate electron-water interaction cross sections was used to quantify the energy deposition of low-energy electrons in spherical volumes. Semi-analytic calculations within the CSDA using a convolution integral of the Howell range-energy expressions are also presented for comparison. The AF for spherical volumes of radii from 10-1000 nm are presented for monoenergetic electrons over the energy range 100-10,000 eV and the two Auger-emitting radionuclides (125)I and (123)I. The MC calculated AF for the liquid phase are found to be smaller than those of the (density scaled) gas phase by up to 10-20% for the monoenergetic electrons and 10% for the two Auger-emitters. Differences between the liquid-phase MC results and the semi-analytic CSDA calculations are up to ∼ 55% for the monoenergetic electrons and up to ∼ 35% for the two Auger-emitters. Condensed-phase effects in the inelastic interaction of low-energy electrons with water have a noticeable but relatively small impact on the AF for the energy range and target sizes examined. Depending on the electron energies, the semi-analytic approach may lead to sizeable errors for target sizes with linear dimensions below 1 micron.

Density Functional Study for Chemical Reaction between Cr and Fe with Sodium Diethyldithiocarbamate (NaDDC)

NASA Astrophysics Data System (ADS)

Setiyanto, Henry; Muhida, Rifki; Kishi, Tomoya; Rahman, Md. Mahmudur; Dipojono, Hermawan K.; Diño, Wilson A.; Matsumoto, Shigeno; Kasai, Hideaki

Analytical chemistry in the perspective of ab initio molecular orbital calculation is introduced by investigating the chemical reaction between transition metals Cr and Fe with sodium diethyldithiocarbamate (NaDDC), a complexing agent to detect and extract Cr in human blood sample. Using density functional theory—based calculations, we determine the stable structure of the Cr-DDC and Fe-DDC complexes and obtain its dissociation energies. We found dissociation energy values of -3.24 and -2.67 eV for Cr and Fe complexes, respectively; and hence the formation of the former complex is more favorable than the formation of the latter.

Determination of particles concentration in Black Sea waters from spectral beam attenuation coefficient

NASA Astrophysics Data System (ADS)

Korchemkina, E. N.; Latushkin, A. A.; Lee, M. E.

2017-11-01

The methods of determination of concentration and scattering by suspended particles in seawater are compared. The methods considered include gravimetric measurements of the mass concentration of suspended matter, empirical and analytical calculations based on measurements of the light beam attenuation coefficient (BAC) in 4 spectral bands, calculation of backscattering by particles using satellite measurements in the visible spectral range. The data were obtained in two cruises of the R/V "Professor Vodyanitsky" in the deep-water part of the Black Sea in July and October 2016., Spatial distribution of scattering by marine particles according to satellite data is in good agreement with the contact measurements.

Bending of an Infinite beam on a base with two parameters in the absence of a part of the base

NASA Astrophysics Data System (ADS)

Aleksandrovskiy, Maxim; Zaharova, Lidiya

2018-03-01

Currently, in connection with the rapid development of high-rise construction and the improvement of joint operation of high-rise structures and bases models, the questions connected with the use of various calculation methods become topical. The rigor of analytical methods is capable of more detailed and accurate characterization of the structures behavior, which will affect the reliability of objects and can lead to a reduction in their cost. In the article, a model with two parameters is used as a computational model of the base that can effectively take into account the distributive properties of the base by varying the coefficient reflecting the shift parameter. The paper constructs the effective analytical solution of the problem of a beam of infinite length interacting with a two-parameter voided base. Using the Fourier integral equations, the original differential equation is reduced to the Fredholm integral equation of the second kind with a degenerate kernel, and all the integrals are solved analytically and explicitly, which leads to an increase in the accuracy of the computations in comparison with the approximate methods. The paper consider the solution of the problem of a beam loaded with a concentrated force applied at the point of origin with a fixed value of the length of the dip section. The paper gives the analysis of the obtained results values for various parameters of coefficient taking into account cohesion of the ground.

Ray tracing the Wigner distribution function for optical simulations

NASA Astrophysics Data System (ADS)

Mout, Marco; Wick, Michael; Bociort, Florian; Petschulat, Joerg; Urbach, Paul

2018-01-01

We study a simulation method that uses the Wigner distribution function to incorporate wave optical effects in an established framework based on geometrical optics, i.e., a ray tracing engine. We use the method to calculate point spread functions and show that it is accurate for paraxial systems but produces unphysical results in the presence of aberrations. The cause of these anomalies is explained using an analytical model.

Modeling the forces of cutting with scissors.

PubMed

Mahvash, Mohsen; Voo, Liming M; Kim, Diana; Jeung, Kristin; Wainer, Joshua; Okamura, Allison M

2008-03-01

Modeling forces applied to scissors during cutting of biological materials is useful for surgical simulation. Previous approaches to haptic display of scissor cutting are based on recording and replaying measured data. This paper presents an analytical model based on the concepts of contact mechanics and fracture mechanics to calculate forces applied to scissors during cutting of a slab of material. The model considers the process of cutting as a sequence of deformation and fracture phases. During deformation phases, forces applied to the scissors are calculated from a torque-angle response model synthesized from measurement data multiplied by a ratio that depends on the position of the cutting crack edge and the curve of the blades. Using the principle of conservation of energy, the forces of fracture are related to the fracture toughness of the material and the geometry of the blades of the scissors. The forces applied to scissors generally include high-frequency fluctuations. We show that the analytical model accurately predicts the average applied force. The cutting model is computationally efficient, so it can be used for real-time computations such as haptic rendering. Experimental results from cutting samples of paper, plastic, cloth, and chicken skin confirm the model, and the model is rendered in a haptic virtual environment.

Correlation effects during liquid infiltration into hydrophobic nanoporous media

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

Borman, V. D., E-mail: vdborman@mephi.ru; Belogorlov, A. A.; Byrkin, V. A.

To explain the thermal effects observed during the infiltration of a nonwetting liquid into a disordered nanoporous medium, we have constructed a model that includes correlation effects in a disordered medium. It is based on analytical methods of the percolation theory. The infiltration of a porous medium is considered as the infiltration of pores in an infinite cluster of interconnected pores. Using the model of randomly situated spheres (RSS), we have been able to take into account the correlation effect of the spatial arrangement and connectivity of pores in the medium. The other correlation effect of the mutual arrangement ofmore » filled and empty pores on the shell of an infinite percolation cluster of filled pores determines the infiltration fluctuation probability. This probability has been calculated analytically. Allowance for these correlation effects during infiltration and defiltration makes it possible to suggest a physical mechanism of the contact angle hysteresis and to calculate the dependences of the contact angles on the degree of infiltration, porosity of the medium, and temperature. Based on the suggested model, we have managed to describe the temperature dependences of the infiltration and defiltration pressures and the thermal effects that accompany the absorption of energy by disordered porous medium-nonwetting liquid systems with various porosities in a unified way.« less

Analysis of recovery efficiency in high-temperature aquifer thermal energy storage: a Rayleigh-based method

NASA Astrophysics Data System (ADS)

Schout, Gilian; Drijver, Benno; Gutierrez-Neri, Mariene; Schotting, Ruud

2014-01-01

High-temperature aquifer thermal energy storage (HT-ATES) is an important technique for energy conservation. A controlling factor for the economic feasibility of HT-ATES is the recovery efficiency. Due to the effects of density-driven flow (free convection), HT-ATES systems applied in permeable aquifers typically have lower recovery efficiencies than conventional (low-temperature) ATES systems. For a reliable estimation of the recovery efficiency it is, therefore, important to take the effect of density-driven flow into account. A numerical evaluation of the prime factors influencing the recovery efficiency of HT-ATES systems is presented. Sensitivity runs evaluating the effects of aquifer properties, as well as operational variables, were performed to deduce the most important factors that control the recovery efficiency. A correlation was found between the dimensionless Rayleigh number (a measure of the relative strength of free convection) and the calculated recovery efficiencies. Based on a modified Rayleigh number, two simple analytical solutions are proposed to calculate the recovery efficiency, each one covering a different range of aquifer thicknesses. The analytical solutions accurately reproduce all numerically modeled scenarios with an average error of less than 3 %. The proposed method can be of practical use when considering or designing an HT-ATES system.

Implementing a GPU-based numerical algorithm for modelling dynamics of a high-speed train

NASA Astrophysics Data System (ADS)

Sytov, E. S.; Bratus, A. S.; Yurchenko, D.

2018-04-01

This paper discusses the initiative of implementing a GPU-based numerical algorithm for studying various phenomena associated with dynamics of a high-speed railway transport. The proposed numerical algorithm for calculating a critical speed of the bogie is based on the first Lyapunov number. Numerical algorithm is validated by analytical results, derived for a simple model. A dynamic model of a carriage connected to a new dual-wheelset flexible bogie is studied for linear and dry friction damping. Numerical results obtained by CPU, MPU and GPU approaches are compared and appropriateness of these methods is discussed.

Non-adiabatic couplings and dynamics in proton transfer reactions of Hn+ systems: application to H2+H2+→H+H3+ collisions

PubMed Central

Sanz-Sanz, Cristina; Aguado, Alfredo; Roncero, Octavio; Naumkin, Fedor

2016-01-01

Analytical derivatives and non-adiabatic coupling matrix elements are derived for Hn+ systems (n=3, 4 and 5). The method uses a generalized Hellmann-Feynman theorem applied to a multi-state description based on diatomics-in-molecules (for H3+) or triatomics-in-molecules (for H4+ and H5+) formalisms, corrected with a permutationally invariant many-body term to get high accuracy. The analytical non-adiabatic coupling matrix elements are compared with ab initio calculations performed at multi-reference configuration interaction level. These magnitudes are used to calculate H2(v′=0,j′=0)+H2+(v,j=0) collisions, to determine the effect of electronic transitions using a molecular dynamics method with electronic transitions. Cross sections for several initial vibrational states of H2+ are calculated and compared with the available experimental data, yielding an excellent agreement. The effect of vibrational excitation of H2+ reactant, and its relation with non-adiabatic processes are discussed. Also, the behavior at low collisional energies, in the 1 meV-0.1 eV interval, of interest in astrophysical environments, are discussed in terms of the long range behaviour of the interaction potential which is properly described within the TRIM formalism. PMID:26696058

Calculating the Responses of Self-Powered Radiation Detectors.

NASA Astrophysics Data System (ADS)

Thornton, D. A.

Available from UMI in association with The British Library. The aim of this research is to review and develop the theoretical understanding of the responses of Self -Powered Radiation Detectors (SPDs) in Pressurized Water Reactors (PWRs). Two very different models are considered. A simple analytic model of the responses of SPDs to neutrons and gamma radiation is presented. It is a development of the work of several previous authors and has been incorporated into a computer program (called GENSPD), the predictions of which have been compared with experimental and theoretical results reported in the literature. Generally, the comparisons show reasonable consistency; where there is poor agreement explanations have been sought and presented. Two major limitations of analytic models have been identified; neglect of current generation in insulators and over-simplified electron transport treatments. Both of these are developed in the current work. A second model based on the Explicit Representation of Radiation Sources and Transport (ERRST) is presented and evaluated for several SPDs in a PWR at beginning of life. The model incorporates simulation of the production and subsequent transport of neutrons, gamma rays and electrons, both internal and external to the detector. Neutron fluxes and fuel power ratings have been evaluated with core physics calculations. Neutron interaction rates in assembly and detector materials have been evaluated in lattice calculations employing deterministic transport and diffusion methods. The transport of the reactor gamma radiation has been calculated with Monte Carlo, adjusted diffusion and point-kernel methods. The electron flux associated with the reactor gamma field as well as the internal charge deposition effects of the transport of photons and electrons have been calculated with coupled Monte Carlo calculations of photon and electron transport. The predicted response of a SPD is evaluated as the sum of contributions from individual response mechanisms.

Analytical second derivatives of excited-state energy within the time-dependent density functional theory coupled with a conductor-like polarizable continuum model.

PubMed

Liu, Jie; Liang, WanZhen

2013-01-14

This work extends our previous works [J. Liu and W. Z. Liang, J. Chem. Phys. 135, 014113 (2011); J. Liu and W. Z. Liang, J. Chem. Phys. 135, 184111 (2011)] on analytical excited-state Hessian within the framework of time-dependent density functional theory (TDDFT) to couple with a conductor-like polarizable continuum model (CPCM). The formalism, implementation, and application of analytical first and second energy derivatives of TDDFT/CPCM excited state with respect to the nuclear and electric perturbations are presented. Their performances are demonstrated by the calculations of excitation energies, excited-state geometries, and harmonic vibrational frequencies for a number of benchmark systems. The calculated results are in good agreement with the corresponding experimental data or other theoretical calculations, indicating the reliability of the current computer implementation of the developed algorithms. Then we made some preliminary applications to calculate the resonant Raman spectrum of 4-hydroxybenzylidene-2,3-dimethyl-imidazolinone in ethanol solution and the infrared spectra of ground and excited states of 9-fluorenone in methanol solution.

Water equivalent thickness values of materials used in beams of protons, helium, carbon and iron ions.

PubMed

Zhang, Rui; Taddei, Phillip J; Fitzek, Markus M; Newhauser, Wayne D

2010-05-07

Heavy charged particle beam radiotherapy for cancer is of increasing interest because it delivers a highly conformal radiation dose to the target volume. Accurate knowledge of the range of a heavy charged particle beam after it penetrates a patient's body or other materials in the beam line is very important and is usually stated in terms of the water equivalent thickness (WET). However, methods of calculating WET for heavy charged particle beams are lacking. Our objective was to test several simple analytical formulas previously developed for proton beams for their ability to calculate WET values for materials exposed to beams of protons, helium, carbon and iron ions. Experimentally measured heavy charged particle beam ranges and WET values from an iterative numerical method were compared with the WET values calculated by the analytical formulas. In most cases, the deviations were within 1 mm. We conclude that the analytical formulas originally developed for proton beams can also be used to calculate WET values for helium, carbon and iron ion beams with good accuracy.

TLD efficiency calculations for heavy ions: an analytical approach

DOE PAGES

Boscolo, Daria; Scifoni, Emanuele; Carlino, Antonio; ...

2015-12-18

The use of thermoluminescent dosimeters (TLDs) in heavy charged particles’ dosimetry is limited by their non-linear dose response curve and by their response dependence on the radiation quality. Thus, in order to use TLDs with particle beams, a model that can reproduce the behavior of these detectors under different conditions is needed. Here a new, simple and completely analytical algorithm for the calculation of the relative TL-efficiency depending on the ion charge Z and energy E is presented. In addition, the detector response is evaluated starting from the single ion case, where the computed effectiveness values have been compared withmore » experimental data as well as with predictions from a different method. The main advantage of this approach is that, being fully analytical, it is computationally fast and can be efficiently integrated into treatment planning verification tools. In conclusion, the calculated efficiency values have been then implemented in the treatment planning code TRiP98 and dose calculations on a macroscopic target irradiated with an extended carbon ion field have been performed and verified against experimental data.« less

Water equivalent thickness values of materials used in beams of protons, helium, carbon and iron ions

PubMed Central

Zhang, Rui; Taddei, Phillip J; Fitzek, Markus M; Newhauser, Wayne D

2010-01-01

Heavy charged particle beam radiotherapy for cancer is of increasing interest because it delivers a highly conformal radiation dose to the target volume. Accurate knowledge of the range of a heavy charged particle beam after it penetrates a patient’s body or other materials in the beam line is very important and is usually stated in terms of the water equivalent thickness (WET). However, methods of calculating WET for heavy charged particle beams are lacking. Our objective was to test several simple analytical formulas previously developed for proton beams for their ability to calculate WET values for materials exposed to beams of protons, helium, carbon and iron ions. Experimentally measured heavy charged particle beam ranges and WET values from an iterative numerical method were compared with the WET values calculated by the analytical formulas. Inmost cases, the deviations were within 1 mm. We conclude that the analytical formulas originally developed for proton beams can also be used to calculate WET values for helium, carbon and iron ion beams with good accuracy. PMID:20371908

Prediction of electronic structure of organic radicaloid anions using efficient, economical multireference gradient approach.

PubMed

Chattopadhyay, Sudip; Chaudhuri, Rajat K; Freed, Karl F

2011-04-28

The improved virtual orbital-complete active space configuration interaction (IVO-CASCI) method enables an economical and reasonably accurate treatment of static correlation in systems with significant multireference character, even when using a moderate basis set. This IVO-CASCI method supplants the computationally more demanding complete active space self-consistent field (CASSCF) method by producing comparable accuracy with diminished computational effort because the IVO-CASCI approach does not require additional iterations beyond an initial SCF calculation, nor does it encounter convergence difficulties or multiple solutions that may be found in CASSCF calculations. Our IVO-CASCI analytical gradient approach is applied to compute the equilibrium geometry for the ground and lowest excited state(s) of the theoretically very challenging 2,6-pyridyne, 1,2,3-tridehydrobenzene and 1,3,5-tridehydrobenzene anionic systems for which experiments are lacking, accurate quantum calculations are almost completely absent, and commonly used calculations based on single reference configurations fail to provide reasonable results. Hence, the computational complexity provides an excellent test for the efficacy of multireference methods. The present work clearly illustrates that the IVO-CASCI analytical gradient method provides a good description of the complicated electronic quasi-degeneracies during the geometry optimization process for the radicaloid anions. The IVO-CASCI treatment produces almost identical geometries as the CASSCF calculations (performed for this study) at a fraction of the computational labor. Adiabatic energy gaps to low lying excited states likewise emerge from the IVO-CASCI and CASSCF methods as very similar. We also provide harmonic vibrational frequencies to demonstrate the stability of the computed geometries.

The effect of porosity on the mechanical properties of porous titanium scaffolds: comparative study on experimental and analytical values

NASA Astrophysics Data System (ADS)

Khodaei, Mohammad; Fathi, Mohammadhossein; Meratian, Mahmood; Savabi, Omid

2018-05-01

Reducing the elastic modulus and also improving biological fixation to the bone is possible by using porous scaffolds. In the present study, porous titanium scaffolds containing different porosities were fabricated using the space holder method. Pore distribution, formed phases and mechanical properties of titanium scaffolds were studied by Scanning Electron Microscope (SEM), x-ray diffraction (XRD) and cold compression test. Then the results of compression test were compared to the Gibson-Ashby model. Both experimentally measured and analytically calculated elastic modulus of porous titanium scaffolds decreased by porosity increment. The compliance between experimentally measured and analytically calculated elastic modulus of titanium scaffolds are also increased by porosity increment.

Nuclear isospin effect on α-decay half-lives

NASA Astrophysics Data System (ADS)

Akrawy, Dashty T.; Hassanabadi, H.; Hosseini, S. S.; Santhosh, K. P.

2018-07-01

The α-decay half-lives for the even-even, even-odd, odd-even and odd-odd of 356 nuclei in the range 52 ≤Zp ≤ 118 have been studied within the analytical formula of Royer and also within the modified analytical formula of Royer. We calculated the new coefficient of the Royer by fitting 356 isotopes. Also, we considered the Denisov and Khudenko formula and obtained the new coefficient for the modified Denisov and Khudenko formula. We calculated the standard deviation and the average deviation. Analytical results are compared with the experimental data. The results are in better agreement with the experimental data when the effect of the isospin considered for the parent nuclei.

Using time-dependent density functional theory in real time for calculating electronic transport

NASA Astrophysics Data System (ADS)

Schaffhauser, Philipp; Kümmel, Stephan

2016-01-01

We present a scheme for calculating electronic transport within the propagation approach to time-dependent density functional theory. Our scheme is based on solving the time-dependent Kohn-Sham equations on grids in real space and real time for a finite system. We use absorbing and antiabsorbing boundaries for simulating the coupling to a source and a drain. The boundaries are designed to minimize the effects of quantum-mechanical reflections and electrical polarization build-up, which are the major obstacles when calculating transport by applying an external bias to a finite system. We show that the scheme can readily be applied to real molecules by calculating the current through a conjugated molecule as a function of time. By comparing to literature results for the conjugated molecule and to analytic results for a one-dimensional model system we demonstrate the reliability of the concept.

Crystal structure optimisation using an auxiliary equation of state

NASA Astrophysics Data System (ADS)

Jackson, Adam J.; Skelton, Jonathan M.; Hendon, Christopher H.; Butler, Keith T.; Walsh, Aron

2015-11-01

Standard procedures for local crystal-structure optimisation involve numerous energy and force calculations. It is common to calculate an energy-volume curve, fitting an equation of state around the equilibrium cell volume. This is a computationally intensive process, in particular, for low-symmetry crystal structures where each isochoric optimisation involves energy minimisation over many degrees of freedom. Such procedures can be prohibitive for non-local exchange-correlation functionals or other "beyond" density functional theory electronic structure techniques, particularly where analytical gradients are not available. We present a simple approach for efficient optimisation of crystal structures based on a known equation of state. The equilibrium volume can be predicted from one single-point calculation and refined with successive calculations if required. The approach is validated for PbS, PbTe, ZnS, and ZnTe using nine density functionals and applied to the quaternary semiconductor Cu2ZnSnS4 and the magnetic metal-organic framework HKUST-1.

Calculating Permittivity and Dielectric Loss Frequency Spectra for Aqueous Electrolyte Solutions

NASA Astrophysics Data System (ADS)

Odinaev, S.; Makhmadbegov, R. S.

2018-01-01

Analytic expressions for dielectric permittivity factor ɛ1(ω) and dielectric dissipation factor ɛ2(ω) of electrolyte solutions are obtained, based on the ratio between complex factors of dielectric permittivity and specific conductivity. The range of frequency dispersion of dynamic factors ɛ1(ω) and ɛ2(ω) for aqueous solutions of LiCl, NaCl, KCl, and CsCl is considered. Numerical calculations are performed for friction coefficients β a and β b ; relaxation times τ a , τ b , and τ ab ; and factors ɛ1(ω) and ɛ2(ω) in a wide range of variation for ρ; concentration c; temperature T; and frequencies ω. The resulting theoretically calculated ɛ1(ω) and ɛ2(ω) values and the Cole-Cole diagram are in quantitative agreement with experimental data.

mrpy: Renormalized generalized gamma distribution for HMF and galaxy ensemble properties comparisons

NASA Astrophysics Data System (ADS)

Murray, Steven G.; Robotham, Aaron S. G.; Power, Chris

2018-02-01

mrpy calculates the MRP parameterization of the Halo Mass Function. It calculates basic statistics of the truncated generalized gamma distribution (TGGD) with the TGGD class, including mean, mode, variance, skewness, pdf, and cdf. It generates MRP quantities with the MRP class, such as differential number counts and cumulative number counts, and offers various methods for generating normalizations. It can generate the MRP-based halo mass function as a function of physical parameters via the mrp_b13 function, and fit MRP parameters to data in the form of arbitrary curves and in the form of a sample of variates with the SimFit class. mrpy also calculates analytic hessians and jacobians at any point, and allows the user to alternate parameterizations of the same form via the reparameterize module.

Configuration and validation of an analytical model predicting secondary neutron radiation in proton therapy using Monte Carlo simulations and experimental measurements.

PubMed

Farah, J; Bonfrate, A; De Marzi, L; De Oliveira, A; Delacroix, S; Martinetti, F; Trompier, F; Clairand, I

2015-05-01

This study focuses on the configuration and validation of an analytical model predicting leakage neutron doses in proton therapy. Using Monte Carlo (MC) calculations, a facility-specific analytical model was built to reproduce out-of-field neutron doses while separately accounting for the contribution of intra-nuclear cascade, evaporation, epithermal and thermal neutrons. This model was first trained to reproduce in-water neutron absorbed doses and in-air neutron ambient dose equivalents, H*(10), calculated using MCNPX. Its capacity in predicting out-of-field doses at any position not involved in the training phase was also checked. The model was next expanded to enable a full 3D mapping of H*(10) inside the treatment room, tested in a clinically relevant configuration and finally consolidated with experimental measurements. Following the literature approach, the work first proved that it is possible to build a facility-specific analytical model that efficiently reproduces in-water neutron doses and in-air H*(10) values with a maximum difference less than 25%. In addition, the analytical model succeeded in predicting out-of-field neutron doses in the lateral and vertical direction. Testing the analytical model in clinical configurations proved the need to separate the contribution of internal and external neutrons. The impact of modulation width on stray neutrons was found to be easily adjustable while beam collimation remains a challenging issue. Finally, the model performance agreed with experimental measurements with satisfactory results considering measurement and simulation uncertainties. Analytical models represent a promising solution that substitutes for time-consuming MC calculations when assessing doses to healthy organs. Copyright © 2015 Associazione Italiana di Fisica Medica. Published by Elsevier Ltd. All rights reserved.

On the effects of tidal interaction on thin accretion disks: An analytic study

NASA Technical Reports Server (NTRS)

Dgani, R.; Livio, M.; Regev, O.

1994-01-01

We calculate tidal effects on two-dimensional thin accretion disks in binary systems. We apply a perturbation expansion to obtain an analytic solution of the tidally induced waves. We obtain spiral waves that are stronger at the inner parts of the disks, in addition to a local disturbance which scales like the strength of the local tidal force. Our results agree with recent calculations of the linear response of the disk to tidal interaction.

Analytical and quasi-Bayesian methods as development of the iterative approach for mixed radiation biodosimetry.

PubMed

Słonecka, Iwona; Łukasik, Krzysztof; Fornalski, Krzysztof W

2018-06-04

The present paper proposes two methods of calculating components of the dose absorbed by the human body after exposure to a mixed neutron and gamma radiation field. The article presents a novel approach to replace the common iterative method in its analytical form, thus reducing the calculation time. It also shows a possibility of estimating the neutron and gamma doses when their ratio in a mixed beam is not precisely known.

Analytic expression for poloidal flow velocity in the banana regime

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

Taguchi, M.

The poloidal flow velocity in the banana regime is calculated by improving the l = 1 approximation for the Fokker-Planck collision operator [M. Taguchi, Plasma Phys. Controlled Fusion 30, 1897 (1988)]. The obtained analytic expression for this flow, which can be used for general axisymmetric toroidal plasmas, agrees quite well with the recently calculated numerical results by Parker and Catto [Plasma Phys. Controlled Fusion 54, 085011 (2012)] in the full range of aspect ratio.

Flow adjustment inside homogeneous canopies after a leading edge – An analytical approach backed by LES

DOE PAGES

Kroniger, Konstantin; Banerjee, Tirtha; De Roo, Frederik; ...

2017-10-06

A two-dimensional analytical model for describing the mean flow behavior inside a vegetation canopy after a leading edge in neutral conditions was developed and tested by means of large eddy simulations (LES) employing the LES code PALM. The analytical model is developed for the region directly after the canopy edge, the adjustment region, where one-dimensional canopy models fail due to the sharp change in roughness. The derivation of this adjustment region model is based on an analytic solution of the two-dimensional Reynolds averaged Navier–Stokes equation in neutral conditions for a canopy with constant plant area density (PAD). The main assumptionsmore » for solving the governing equations are separability of the velocity components concerning the spatial variables and the neglection of the Reynolds stress gradients. These two assumptions are verified by means of LES. To determine the emerging model parameters, a simultaneous fitting scheme was applied to the velocity and pressure data of a reference LES simulation. Furthermore a sensitivity analysis of the adjustment region model, equipped with the previously calculated parameters, was performed varying the three relevant length, the canopy height ( h), the canopy length and the adjustment length ( Lc), in additional LES. Even if the model parameters are, in general, functions of h/ Lc, it was found out that the model is capable of predicting the flow quantities in various cases, when using constant parameters. Subsequently the adjustment region model is combined with the one-dimensional model of Massman, which is applicable for the interior of the canopy, to attain an analytical model capable of describing the mean flow for the full canopy domain. As a result, the model is tested against an analytical model based on a linearization approach.« less

Direct analysis of ethylene glycol in human serum on the basis of analyte adduct formation and liquid chromatography-tandem mass spectrometry.

PubMed

Dziadosz, Marek

2018-01-01

The aim of this work was to develop a fast, cost-effective and time-saving liquid chromatography-tandem mass spectrometry (LC-MS/MS) analytical method for the analysis of ethylene glycol (EG) in human serum. For these purposes, the formation/fragmentation of an EG adduct ion with sodium and sodium acetate was applied in the positive electrospray mode for signal detection. Adduct identification was performed with appropriate infusion experiments based on analyte solutions prepared in different concentrations. Corresponding analyte adduct ions and adduct ion fragments could be identified both for EG and the deuterated internal standard (EG-D4). Protein precipitation was used as sample preparation. The analysis of the supernatant was performed with a Luna 5μm C18 (2) 100A, 150mm×2mm analytical column and a mobile phase consisting of 95% A (H 2 O/methanol=95/5, v/v) and 5% B (H 2 O/methanol=3/97, v/v), both with 10mmolL -1 ammonium acetate and 0.1% acetic acid. Method linearity was examined in the range of 100-4000μg/mL and the calculated limit of detection/quantification was 35/98μg/mL. However, on the basis of the signal to noise ratio, quantification was recommended at a limit of 300μg/mL. Additionally, the examined precision, accuracy, stability, selectivity and matrix effect demonstrated that the method is a practicable alternative for EG quantification in human serum. In comparison to other methods based on liquid chromatography, the strategy presented made for the first time the EG analysis without analyte derivatisation possible. Copyright © 2017 Elsevier B.V. All rights reserved.

Flow adjustment inside homogeneous canopies after a leading edge – An analytical approach backed by LES

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

Kroniger, Konstantin; Banerjee, Tirtha; De Roo, Frederik

A two-dimensional analytical model for describing the mean flow behavior inside a vegetation canopy after a leading edge in neutral conditions was developed and tested by means of large eddy simulations (LES) employing the LES code PALM. The analytical model is developed for the region directly after the canopy edge, the adjustment region, where one-dimensional canopy models fail due to the sharp change in roughness. The derivation of this adjustment region model is based on an analytic solution of the two-dimensional Reynolds averaged Navier–Stokes equation in neutral conditions for a canopy with constant plant area density (PAD). The main assumptionsmore » for solving the governing equations are separability of the velocity components concerning the spatial variables and the neglection of the Reynolds stress gradients. These two assumptions are verified by means of LES. To determine the emerging model parameters, a simultaneous fitting scheme was applied to the velocity and pressure data of a reference LES simulation. Furthermore a sensitivity analysis of the adjustment region model, equipped with the previously calculated parameters, was performed varying the three relevant length, the canopy height ( h), the canopy length and the adjustment length ( Lc), in additional LES. Even if the model parameters are, in general, functions of h/ Lc, it was found out that the model is capable of predicting the flow quantities in various cases, when using constant parameters. Subsequently the adjustment region model is combined with the one-dimensional model of Massman, which is applicable for the interior of the canopy, to attain an analytical model capable of describing the mean flow for the full canopy domain. As a result, the model is tested against an analytical model based on a linearization approach.« less

Modelling of resonant MEMS magnetic field sensor with electromagnetic induction sensing

NASA Astrophysics Data System (ADS)

Liu, Song; Xu, Huaying; Xu, Dehui; Xiong, Bin

2017-06-01

This paper presents an analytical model of resonant MEMS magnetic field sensor with electromagnetic induction sensing. The resonant structure vibrates in square extensional (SE) mode. By analyzing the vibration amplitude and quality factor of the resonant structure, the magnetic field sensitivity as a function of device structure parameters and encapsulation pressure is established. The developed analytical model has been verified by comparing calculated results with experiment results and the deviation between them is only 10.25%, which shows the feasibility of the proposed device model. The model can provide theoretical guidance for further design optimization of the sensor. Moreover, a quantitative study of the magnetic field sensitivity is conducted with respect to the structure parameters and encapsulation pressure based on the proposed model.

Analytical Solutions, Moments, and Their Asymptotic Behaviors for the Time-Space Fractional Cable Equation

NASA Astrophysics Data System (ADS)

Li, Can; Deng, Wei-Hua

2014-07-01

Following the fractional cable equation established in the letter [B.I. Henry, T.A.M. Langlands, and S.L. Wearne, Phys. Rev. Lett. 100 (2008) 128103], we present the time-space fractional cable equation which describes the anomalous transport of electrodiffusion in nerve cells. The derivation is based on the generalized fractional Ohm's law; and the temporal memory effects and spatial-nonlocality are involved in the time-space fractional model. With the help of integral transform method we derive the analytical solutions expressed by the Green's function; the corresponding fractional moments are calculated; and their asymptotic behaviors are discussed. In addition, the explicit solutions of the considered model with two different external current injections are also presented.

Expanding the Capabilities of the JPL Electronic Nose for an International Space Station Technology Demonstration

NASA Technical Reports Server (NTRS)

Ryan, Margaret A.; Shevade, A. V.; Taylor, C. J.; Homer, M. L.; Jewell, A. D.; Kisor, A.; Manatt, K. S .; Yen, S. P. S.; Blanco, M.; Goddard, W. A., III

2006-01-01

An array-based sensing system based on polymer/carbon composite conductometric sensors is under development at JPL for use as an environmental monitor in the International Space Station. Sulfur dioxide has been added to the analyte set for this phase of development. Using molecular modeling techniques, the interaction energy between SO2 and polymer functional groups has been calculated, and polymers selected as potential SO2 sensors. Experiment has validated the model and two selected polymers have been shown to be promising materials for SO2 detection.

Analysis of density effects in plasmas and their influence on electron-impact cross sections

NASA Astrophysics Data System (ADS)

Belkhiri, M.; Poirier, M.

2014-12-01

Density effects in plasmas are analyzed using a Thomas-Fermi approach for free electrons. First, scaling properties are determined for the free-electron potential and density. For hydrogen-like ions, the first two terms of an analytical expansion of this potential as a function of the plasma coupling parameter are obtained. In such ions, from these properties and numerical calculations, a simple analytical fit is proposed for the plasma potential, which holds for any electron density, temperature, and atomic number, at least assuming that Maxwell-Boltzmann statistics is applicable. This allows one to analyze perturbatively the influence of the plasma potential on energies, wave functions, transition rates, and electron-impact collision rates for single-electron ions. Second, plasmas with an arbitrary charge state are considered, using a modified version of the Flexible Atomic Code (FAC) package with a plasma potential based on a Thomas-Fermi approach. Various methods for the collision cross-section calculations are reviewed. The influence of plasma density on these cross sections is analyzed in detail. Moreover, it is demonstrated that, in a given transition, the radiative and collisional-excitation rates are differently affected by the plasma density. Some analytical expressions are proposed for hydrogen-like ions in the limit where the Born or Lotz approximation applies and are compared to the numerical results from the FAC.

Large density expansion of a hydrodynamic theory for self-propelled particles

NASA Astrophysics Data System (ADS)

Ihle, T.

2015-07-01

Recently, an Enskog-type kinetic theory for Vicsek-type models for self-propelled particles has been proposed [T. Ihle, Phys. Rev. E 83, 030901 (2011)]. This theory is based on an exact equation for a Markov chain in phase space and is not limited to small density. Previously, the hydrodynamic equations were derived from this theory and its transport coefficients were given in terms of infinite series. Here, I show that the transport coefficients take a simple form in the large density limit. This allows me to analytically evaluate the well-known density instability of the polarly ordered phase near the flocking threshold at moderate and large densities. The growth rate of a longitudinal perturbation is calculated and several scaling regimes, including three different power laws, are identified. It is shown that at large densities, the restabilization of the ordered phase at smaller noise is analytically accessible within the range of validity of the hydrodynamic theory. Analytical predictions for the width of the unstable band, the maximum growth rate, and for the wave number below which the instability occurs are given. In particular, the system size below which spatial perturbations of the homogeneous ordered state are stable is predicted to scale with where √ M is the average number of collision partners. The typical time scale until the instability becomes visible is calculated and is proportional to M.

Analytical flow duration curves for summer streamflow in Switzerland

NASA Astrophysics Data System (ADS)

Santos, Ana Clara; Portela, Maria Manuela; Rinaldo, Andrea; Schaefli, Bettina

2018-04-01

This paper proposes a systematic assessment of the performance of an analytical modeling framework for streamflow probability distributions for a set of 25 Swiss catchments. These catchments show a wide range of hydroclimatic regimes, including namely snow-influenced streamflows. The model parameters are calculated from a spatially averaged gridded daily precipitation data set and from observed daily discharge time series, both in a forward estimation mode (direct parameter calculation from observed data) and in an inverse estimation mode (maximum likelihood estimation). The performance of the linear and the nonlinear model versions is assessed in terms of reproducing observed flow duration curves and their natural variability. Overall, the nonlinear model version outperforms the linear model for all regimes, but the linear model shows a notable performance increase with catchment elevation. More importantly, the obtained results demonstrate that the analytical model performs well for summer discharge for all analyzed streamflow regimes, ranging from rainfall-driven regimes with summer low flow to snow and glacier regimes with summer high flow. These results suggest that the model's encoding of discharge-generating events based on stochastic soil moisture dynamics is more flexible than previously thought. As shown in this paper, the presence of snowmelt or ice melt is accommodated by a relative increase in the discharge-generating frequency, a key parameter of the model. Explicit quantification of this frequency increase as a function of mean catchment meteorological conditions is left for future research.

MSTor version 2013: A new version of the computer code for the multi-structural torsional anharmonicity, now with a coupled torsional potential

NASA Astrophysics Data System (ADS)

Zheng, Jingjing; Meana-Pañeda, Rubén; Truhlar, Donald G.

2013-08-01

We present an improved version of the MSTor program package, which calculates partition functions and thermodynamic functions of complex molecules involving multiple torsions; the method is based on either a coupled torsional potential or an uncoupled torsional potential. The program can also carry out calculations in the multiple-structure local harmonic approximation. The program package also includes seven utility codes that can be used as stand-alone programs to calculate reduced moment of inertia matrices by the method of Kilpatrick and Pitzer, to generate conformational structures, to calculate, either analytically or by Monte Carlo sampling, volumes for torsional subdomains defined by Voronoi tessellation of the conformational subspace, to generate template input files for the MSTor calculation and Voronoi calculation, and to calculate one-dimensional torsional partition functions using the torsional eigenvalue summation method. Restrictions: There is no limit on the number of torsions that can be included in either the Voronoi calculation or the full MS-T calculation. In practice, the range of problems that can be addressed with the present method consists of all multitorsional problems for which one can afford to calculate all the conformational structures and their frequencies. Unusual features: The method can be applied to transition states as well as stable molecules. The program package also includes the hull program for the calculation of Voronoi volumes, the symmetry program for determining point group symmetry of a molecule, and seven utility codes that can be used as stand-alone programs to calculate reduced moment-of-inertia matrices by the method of Kilpatrick and Pitzer, to generate conformational structures, to calculate, either analytically or by Monte Carlo sampling, volumes of the torsional subdomains defined by Voronoi tessellation of the conformational subspace, to generate template input files, and to calculate one-dimensional torsional partition functions using the torsional eigenvalue summation method. Additional comments: The program package includes a manual, installation script, and input and output files for a test suite. Running time: There are 26 test runs. The running time of the test runs on a single processor of the Itasca computer is less than 2 s. References: [1] MS-T(C) method: Quantum Thermochemistry: Multi-Structural Method with Torsional Anharmonicity Based on a Coupled Torsional Potential, J. Zheng and D.G. Truhlar, Journal of Chemical Theory and Computation 9 (2013) 1356-1367, DOI: http://dx.doi.org/10.1021/ct3010722. [2] MS-T(U) method: Practical Methods for Including Torsional Anharmonicity in Thermochemical Calculations of Complex Molecules: The Internal-Coordinate Multi-Structural Approximation, J. Zheng, T. Yu, E. Papajak, I, M. Alecu, S.L. Mielke, and D.G. Truhlar, Physical Chemistry Chemical Physics 13 (2011) 10885-10907.

Effect of particle inertia on turbulence in a suspension.

PubMed

L'vov, Victor S; Ooms, Gijs; Pomyalov, Anna

2003-04-01

We propose a one-fluid analytical model for a turbulently flowing dilute suspension, based on a modified Navier-Stokes equation with a k-dependent effective density of suspension rho(eff)(k) and an additional damping term proportional, variant gamma(p)(k), representing the fluid-particle friction (described by Stokes law). The statistical description of turbulence within the model is simplified by a modification of the usual closure procedure based on the Richardson-Kolmogorov picture of turbulence with a differential approximation for the energy transfer term. The resulting ordinary differential equation for the energy budget is solved analytically for various important limiting cases and numerically in the general case. In the inertial interval of scales, we describe analytically two competing effects: the energy suppression due to the fluid-particle friction and the energy enhancement during the cascade process due to decrease of the effective density of the small-scale motions. An additional suppression or enhancement of the energy density may occur in the viscous subrange, caused by the variation of the extent of the inertial interval due to the combined effect of the fluid-particle friction and the decrease of the kinematic viscosity of the suspensions. The analytical description of the complicated interplay of these effects supported by numerical calculations is presented. Our findings allow one to rationalize the qualitative picture of the isotropic homogeneous turbulence of dilute suspensions as observed in direct numerical simulations.

Thin silica shell coated Ag assembled nanostructures for expanding generality of SERS analytes

PubMed Central

Kang, Yoo-Lee; Lee, Minwoo; Kang, Homan; Kim, Jaehi; Pham, Xuan-Hung; Kim, Tae Han; Hahm, Eunil; Lee, Yoon-Sik; Jeong, Dae Hong

2017-01-01

Surface-enhanced Raman scattering (SERS) provides a unique non-destructive spectroscopic fingerprint for chemical detection. However, intrinsic differences in affinity of analyte molecules to metal surface hinder SERS as a universal quantitative detection tool for various analyte molecules simultaneously. This must be overcome while keeping close proximity of analyte molecules to the metal surface. Moreover, assembled metal nanoparticles (NPs) structures might be beneficial for sensitive and reliable detection of chemicals than single NP structures. For this purpose, here we introduce thin silica-coated and assembled Ag NPs (SiO2@Ag@SiO2 NPs) for simultaneous and quantitative detection of chemicals that have different intrinsic affinities to silver metal. These SiO2@Ag@SiO2 NPs could detect each SERS peak of aniline or 4-aminothiophenol (4-ATP) from the mixture with limits of detection (LOD) of 93 ppm and 54 ppb, respectively. E-field distribution based on interparticle distance was simulated using discrete dipole approximation (DDA) calculation to gain insight into enhanced scattering of these thin silica coated Ag NP assemblies. These NPs were successfully applied to detect aniline in river water and tap water. Results suggest that SiO2@Ag@SiO2 NP-based SERS detection systems can be used as a simple and universal detection tool for environment pollutants and food safety. PMID:28570633

Global optimization method based on ray tracing to achieve optimum figure error compensation

NASA Astrophysics Data System (ADS)

Liu, Xiaolin; Guo, Xuejia; Tang, Tianjin

2017-02-01

Figure error would degrade the performance of optical system. When predicting the performance and performing system assembly, compensation by clocking of optical components around the optical axis is a conventional but user-dependent method. Commercial optical software cannot optimize this clocking. Meanwhile existing automatic figure-error balancing methods can introduce approximate calculation error and the build process of optimization model is complex and time-consuming. To overcome these limitations, an accurate and automatic global optimization method of figure error balancing is proposed. This method is based on precise ray tracing to calculate the wavefront error, not approximate calculation, under a given elements' rotation angles combination. The composite wavefront error root-mean-square (RMS) acts as the cost function. Simulated annealing algorithm is used to seek the optimal combination of rotation angles of each optical element. This method can be applied to all rotational symmetric optics. Optimization results show that this method is 49% better than previous approximate analytical method.

Modified creep and shrinkage prediction model B3 for serviceability limit state analysis of composite slabs

NASA Astrophysics Data System (ADS)

Gholamhoseini, Alireza

2016-03-01

Relatively little research has been reported on the time-dependent in-service behavior of composite concrete slabs with profiled steel decking as permanent formwork and little guidance is available for calculating long-term deflections. The drying shrinkage profile through the thickness of a composite slab is greatly affected by the impermeable steel deck at the slab soffit, and this has only recently been quantified. This paper presents the results of long-term laboratory tests on composite slabs subjected to both drying shrinkage and sustained loads. Based on laboratory measurements, a design model for the shrinkage strain profile through the thickness of a slab is proposed. The design model is based on some modifications to an existing creep and shrinkage prediction model B3. In addition, an analytical model is developed to calculate the time-dependent deflection of composite slabs taking into account the time-dependent effects of creep and shrinkage. The calculated deflections are shown to be in good agreement with the experimental measurements.

Circuit transients due to negative bias arcs-II. [on solar cell power systems in low earth orbit

NASA Technical Reports Server (NTRS)

Metz, R. N.

1986-01-01

Two new models of negative-bias arcing on a solar cell power system in Low Earth Orbit are presented. One is an extended, analytical model and the other is a non-linear, numerical model. The models are based on an earlier analytical model in which the interactions between solar cell interconnects and the space plasma as well as the parameters of the power circuit are approximated linearly. Transient voltages due to arcs struck at the negative thermal of the solar panel are calculated in the time domain. The new models treat, respectively, further linear effects within the solar panel load circuit and non-linear effects associated with the plasma interactions. Results of computer calculations with the models show common-mode voltage transients of the electrically floating solar panel struck by an arc comparable to the early model but load transients that differ substantially from the early model. In particular, load transients of the non-linear model can be more than twice as great as those of the early model and more than twenty times as great as the extended, linear model.

Changes in attention and information-processing speed following severe traumatic brain injury: a meta-analytic review.

PubMed

Mathias, Jane L; Wheaton, Patricia

2007-03-01

Deficits in attention are frequently reported following severe traumatic brain injury (TBI). However, methodological differences make it difficult to reconcile inconsistencies in the research findings in order to undertake an evidence-based assessment of attention. The current study therefore undertook a meta-analytic review of research examining attention following severe TBI. A search of the PsycINFO and PubMed databases spanning the years 1980 to 2005 was undertaken with 24 search terms. Detailed inclusion and exclusion criteria were used to screen all articles, leaving 41 studies that were included in the current meta-analysis. Weighted Cohen's d effect sizes, percentage overlap statistics, and confidence intervals were calculated for the different tests of attention. Fail-safe Ns were additionally calculated to address the bias introduced by the tendency to publish significant results. Large and significant deficits were found in specific measures of information-processing speed, attention span, focused/selective attention, sustained attention, and supervisory attentional control following severe TBI. Finally, age, education, and postinjury interval were not significantly related to these deficits in attention.

Fully Anisotropic Rotational Diffusion Tensor from Molecular Dynamics Simulations.

PubMed

Linke, Max; Köfinger, Jürgen; Hummer, Gerhard

2018-05-31

We present a method to calculate the fully anisotropic rotational diffusion tensor from molecular dynamics simulations. Our approach is based on fitting the time-dependent covariance matrix of the quaternions that describe the rigid-body rotational dynamics. Explicit analytical expressions have been derived for the covariances by Favro, which are valid irrespective of the degree of anisotropy. We use these expressions to determine an optimal rotational diffusion tensor from trajectory data. The molecular structures are aligned against a reference by optimal rigid-body superposition. The quaternion covariances can then be obtained directly from the rotation matrices used in the alignment. The rotational diffusion tensor is determined by a fit to the time-dependent quaternion covariances, or directly by Laplace transformation and matrix diagonalization. To quantify uncertainties in the fit, we derive analytical expressions and compare them with the results of Brownian dynamics simulations of anisotropic rotational diffusion. We apply the method to microsecond long trajectories of the Dickerson-Drew B-DNA dodecamer and of horse heart myoglobin. The anisotropic rotational diffusion tensors calculated from simulations agree well with predictions from hydrodynamics.

Providing solid angle formalism for skyshine calculations

PubMed Central

Pahikkala, A. Jussi; Rising, Mary B.; McGinley, Patton H.

2010-01-01

We detail, derive and correct the technical use of the solid angle variable identified in formal guidance that relates skyshine calculations to dose‐equivalent rate. We further recommend it for use with all National Council on Radiation Protection and Measurements (NCRP), Institute of Physics and Engineering in Medicine (IPEM) and similar reports documented. In general, for beams of identical width which have different resulting areas, within ±1.0% maximum deviation the analytical pyramidal solution is 1.27 times greater than a misapplied analytical conical solution through all field sizes up to 40×40 cm2. Therefore, we recommend determining the exact results with the analytical pyramidal solution for square beams and the analytical conical solution for circular beams. PACS number(s): 87.52.‐g, 87.52.Df, 87.52.Tr, 87.53.‐j, 87.53.Bn, 87.53.Dq, 87.66.‐a, 89., 89.60.+x

Nonadiabatic dynamics of electron transfer in solution: Explicit and implicit solvent treatments that include multiple relaxation time scales

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

Schwerdtfeger, Christine A.; Soudackov, Alexander V.; Hammes-Schiffer, Sharon, E-mail: shs3@illinois.edu

2014-01-21

The development of efficient theoretical methods for describing electron transfer (ET) reactions in condensed phases is important for a variety of chemical and biological applications. Previously, dynamical dielectric continuum theory was used to derive Langevin equations for a single collective solvent coordinate describing ET in a polar solvent. In this theory, the parameters are directly related to the physical properties of the system and can be determined from experimental data or explicit molecular dynamics simulations. Herein, we combine these Langevin equations with surface hopping nonadiabatic dynamics methods to calculate the rate constants for thermal ET reactions in polar solvents formore » a wide range of electronic couplings and reaction free energies. Comparison of explicit and implicit solvent calculations illustrates that the mapping from explicit to implicit solvent models is valid even for solvents exhibiting complex relaxation behavior with multiple relaxation time scales and a short-time inertial response. The rate constants calculated for implicit solvent models with a single solvent relaxation time scale corresponding to water, acetonitrile, and methanol agree well with analytical theories in the Golden rule and solvent-controlled regimes, as well as in the intermediate regime. The implicit solvent models with two relaxation time scales are in qualitative agreement with the analytical theories but quantitatively overestimate the rate constants compared to these theories. Analysis of these simulations elucidates the importance of multiple relaxation time scales and the inertial component of the solvent response, as well as potential shortcomings of the analytical theories based on single time scale solvent relaxation models. This implicit solvent approach will enable the simulation of a wide range of ET reactions via the stochastic dynamics of a single collective solvent coordinate with parameters that are relevant to experimentally accessible systems.« less

'Aussie normals': an a priori study to develop clinical chemistry reference intervals in a healthy Australian population.

PubMed

Koerbin, G; Cavanaugh, J A; Potter, J M; Abhayaratna, W P; West, N P; Glasgow, N; Hawkins, C; Armbruster, D; Oakman, C; Hickman, P E

2015-02-01

Development of reference intervals is difficult, time consuming, expensive and beyond the scope of most laboratories. The Aussie Normals study is a direct a priori study to determine reference intervals in healthy Australian adults. All volunteers completed a health and lifestyle questionnaire and exclusion was based on conditions such as pregnancy, diabetes, renal or cardiovascular disease. Up to 91 biochemical analyses were undertaken on a variety of analytical platforms using serum samples collected from 1856 volunteers. We report on our findings for 40 of these analytes and two calculated parameters performed on the Abbott ARCHITECTci8200/ci16200 analysers. Not all samples were analysed for all assays due to volume requirements or assay/instrument availability. Results with elevated interference indices and those deemed unsuitable after clinical evaluation were removed from the database. Reference intervals were partitioned based on the method of Harris and Boyd into three scenarios, combined gender, males and females and age and gender. We have performed a detailed reference interval study on a healthy Australian population considering the effects of sex, age and body mass. These reference intervals may be adapted to other manufacturer's analytical methods using method transference.

Parameter identification of partially covered piezoelectric cantilever power scavenger based on the coupled distributed parameter solution

NASA Astrophysics Data System (ADS)

Hosseini; Hamedi; Ebrahimi Mamaghani; Kim; Kim; Dayou

2017-07-01

Among the various techniques of power scavenging, piezoelectric energy harvesting usually has more power density. Although piezoceramics are usually more efficient than other piezoelectric materials, since they are very brittle and fragile, researchers are looking for alternative materials. Recently Cellulose Electro-active paper (EAPap) has been recognized as a smart material with piezoelectric behavior that can be used in energy scavenging systems. The majority of researches in energy harvesting area, use unimorph piezoelectric cantilever beams. This paper presents an analytical solution based on distributed parameter model for partially covered pieoelectric cantilever energy harvester. The purpose of the paper is to describe the changes in generated power with damping and the load resistance using analytical calculations. The analytical data are verified using experiment on a vibrating cantilever substrate that is partially covered by EAPap films. The results are very close to each other. Also asymptotic trends of the voltage, current and power outputs are investigated and expressions are obtained for the extreme conditions of the load resistance. These new findings provide guidelines for identification and manipulation of effective parameters in order to achieve the efficient performance in different ambient source conditions.

S-curve networks and an approximate method for estimating degree distributions of complex networks

NASA Astrophysics Data System (ADS)

Guo, Jin-Li

2010-12-01

In the study of complex networks almost all theoretical models have the property of infinite growth, but the size of actual networks is finite. According to statistics from the China Internet IPv4 (Internet Protocol version 4) addresses, this paper proposes a forecasting model by using S curve (logistic curve). The growing trend of IPv4 addresses in China is forecasted. There are some reference values for optimizing the distribution of IPv4 address resource and the development of IPv6. Based on the laws of IPv4 growth, that is, the bulk growth and the finitely growing limit, it proposes a finite network model with a bulk growth. The model is said to be an S-curve network. Analysis demonstrates that the analytic method based on uniform distributions (i.e., Barabási-Albert method) is not suitable for the network. It develops an approximate method to predict the growth dynamics of the individual nodes, and uses this to calculate analytically the degree distribution and the scaling exponents. The analytical result agrees with the simulation well, obeying an approximately power-law form. This method can overcome a shortcoming of Barabási-Albert method commonly used in current network research.

Modal element method for potential flow in non-uniform ducts: Combining closed form analysis with CFD

NASA Technical Reports Server (NTRS)

Baumeister, Kenneth J.; Baumeister, Joseph F.

1994-01-01

An analytical procedure is presented, called the modal element method, that combines numerical grid based algorithms with eigenfunction expansions developed by separation of variables. A modal element method is presented for solving potential flow in a channel with two-dimensional cylindrical like obstacles. The infinite computational region is divided into three subdomains; the bounded finite element domain, which is characterized by the cylindrical obstacle and the surrounding unbounded uniform channel entrance and exit domains. The velocity potential is represented approximately in the grid based domain by a finite element solution and is represented analytically by an eigenfunction expansion in the uniform semi-infinite entrance and exit domains. The calculated flow fields are in excellent agreement with exact analytical solutions. By eliminating the grid surrounding the obstacle, the modal element method reduces the numerical grid size, employs a more precise far field boundary condition, as well as giving theoretical insight to the interaction of the obstacle with the mean flow. Although the analysis focuses on a specific geometry, the formulation is general and can be applied to a variety of problems as seen by a comparison to companion theories in aeroacoustics and electromagnetics.

Modeling landslide recurrence in Seattle, Washington, USA

USGS Publications Warehouse

Salciarini, Diana; Godt, Jonathan W.; Savage, William Z.; Baum, Rex L.; Conversini, Pietro

2008-01-01

To manage the hazard associated with shallow landslides, decision makers need an understanding of where and when landslides may occur. A variety of approaches have been used to estimate the hazard from shallow, rainfall-triggered landslides, such as empirical rainfall threshold methods or probabilistic methods based on historical records. The wide availability of Geographic Information Systems (GIS) and digital topographic data has led to the development of analytic methods for landslide hazard estimation that couple steady-state hydrological models with slope stability calculations. Because these methods typically neglect the transient effects of infiltration on slope stability, results cannot be linked with historical or forecasted rainfall sequences. Estimates of the frequency of conditions likely to cause landslides are critical for quantitative risk and hazard assessments. We present results to demonstrate how a transient infiltration model coupled with an infinite slope stability calculation may be used to assess shallow landslide frequency in the City of Seattle, Washington, USA. A module called CRF (Critical RainFall) for estimating deterministic rainfall thresholds has been integrated in the TRIGRS (Transient Rainfall Infiltration and Grid-based Slope-Stability) model that combines a transient, one-dimensional analytic solution for pore-pressure response to rainfall infiltration with an infinite slope stability calculation. Input data for the extended model include topographic slope, colluvial thickness, initial water-table depth, material properties, and rainfall durations. This approach is combined with a statistical treatment of rainfall using a GEV (General Extreme Value) probabilistic distribution to produce maps showing the shallow landslide recurrence induced, on a spatially distributed basis, as a function of rainfall duration and hillslope characteristics.

Expressing analytical performance from multi-sample evaluation in laboratory EQA.

PubMed

Thelen, Marc H M; Jansen, Rob T P; Weykamp, Cas W; Steigstra, Herman; Meijer, Ron; Cobbaert, Christa M

2017-08-28

To provide its participants with an external quality assessment system (EQAS) that can be used to check trueness, the Dutch EQAS organizer, Organization for Quality Assessment of Laboratory Diagnostics (SKML), has innovated its general chemistry scheme over the last decade by introducing fresh frozen commutable samples whose values were assigned by Joint Committee for Traceability in Laboratory Medicine (JCTLM)-listed reference laboratories using reference methods where possible. Here we present some important innovations in our feedback reports that allow participants to judge whether their trueness and imprecision meet predefined analytical performance specifications. Sigma metrics are used to calculate performance indicators named 'sigma values'. Tolerance intervals are based on both Total Error allowable (TEa) according to biological variation data and state of the art (SA) in line with the European Federation of Clinical Chemistry and Laboratory Medicine (EFLM) Milan consensus. The existing SKML feedback reports that express trueness as the agreement between the regression line through the results of the last 12 months and the values obtained from reference laboratories and calculate imprecision from the residuals of the regression line are now enriched with sigma values calculated from the degree to which the combination of trueness and imprecision are within tolerance limits. The information and its conclusion to a simple two-point scoring system are also graphically represented in addition to the existing difference plot. By adding sigma metrics-based performance evaluation in relation to both TEa and SA tolerance intervals to its EQAS schemes, SKML provides its participants with a powerful and actionable check on accuracy.

Polymers as Reference Partitioning Phase: Polymer Calibration for an Analytically Operational Approach To Quantify Multimedia Phase Partitioning.

PubMed

Gilbert, Dorothea; Witt, Gesine; Smedes, Foppe; Mayer, Philipp

2016-06-07

Polymers are increasingly applied for the enrichment of hydrophobic organic chemicals (HOCs) from various types of samples and media in many analytical partitioning-based measuring techniques. We propose using polymers as a reference partitioning phase and introduce polymer-polymer partitioning as the basis for a deeper insight into partitioning differences of HOCs between polymers, calibrating analytical methods, and consistency checking of existing and calculation of new partition coefficients. Polymer-polymer partition coefficients were determined for polychlorinated biphenyls (PCBs), polycyclic aromatic hydrocarbons (PAHs), and organochlorine pesticides (OCPs) by equilibrating 13 silicones, including polydimethylsiloxane (PDMS) and low-density polyethylene (LDPE) in methanol-water solutions. Methanol as cosolvent ensured that all polymers reached equilibrium while its effect on the polymers' properties did not significantly affect silicone-silicone partition coefficients. However, we noticed minor cosolvent effects on determined polymer-polymer partition coefficients. Polymer-polymer partition coefficients near unity confirmed identical absorption capacities of several PDMS materials, whereas larger deviations from unity were indicated within the group of silicones and between silicones and LDPE. Uncertainty in polymer volume due to imprecise coating thickness or the presence of fillers was identified as the source of error for partition coefficients. New polymer-based (LDPE-lipid, PDMS-air) and multimedia partition coefficients (lipid-water, air-water) were calculated by applying the new concept of a polymer as reference partitioning phase and by using polymer-polymer partition coefficients as conversion factors. The present study encourages the use of polymer-polymer partition coefficients, recognizing that polymers can serve as a linking third phase for a quantitative understanding of equilibrium partitioning of HOCs between any two phases.

Experimental analysis and modeling of ultrasound assisted freezing of potato spheres.

PubMed

Kiani, Hossein; Zhang, Zhihang; Sun, Da-Wen

2015-09-01

In recent years, innovative methods such as ultrasound assisted freezing have been developed in order to improve the freezing process. During freezing of foods, accurate prediction of the temperature distribution, phase ratios, and process time is very important. In the present study, ultrasound assisted immersion freezing process (in 1:1 ethylene glycol-water solution at 253.15K) of potato spheres (0.02 m diameter) was evaluated using experimental, numerical and analytical approaches. Ultrasound (25 kHz, 890 W m(-2)) was irradiated for different duty cycles (DCs=0-100%). A finite volume based enthalpy method was used in the numerical model, based on which temperature and liquid fraction profiles were simulated by a program developed using OpenFOAM® CFD software. An analytical technique was also employed to calculate freezing times. The results showed that ultrasound irradiation could decrease the characteristic freezing time of potatoes. Since ultrasound irradiation increased the heat transfer coefficient but simultaneously generated heat at the surface of the samples, an optimum DC was needed for the shortest freezing time which occurred in the range of 30-70% DC. DCs higher than 70% increased the freezing time. DCs lower than 30% did not provide significant effects on the freezing time compared to the control sample. The numerical model predicted the characteristic freezing time in accordance with the experimental results. In addition, analytical calculation of characteristic freezing time exhibited qualitative agreement with the experimental results. As the numerical simulations provided profiles of temperature and water fraction within potatoes frozen with or without ultrasound, the models can be used to study and control different operation situations, and to improve the understanding of the freezing process. Copyright © 2015 Elsevier B.V. All rights reserved.

Implementation of structural response sensitivity calculations in a large-scale finite-element analysis system

NASA Technical Reports Server (NTRS)

Giles, G. L.; Rogers, J. L., Jr.

1982-01-01

The implementation includes a generalized method for specifying element cross-sectional dimensions as design variables that can be used in analytically calculating derivatives of output quantities from static stress, vibration, and buckling analyses for both membrane and bending elements. Limited sample results for static displacements and stresses are presented to indicate the advantages of analytically calclating response derivatives compared to finite difference methods. Continuing developments to implement these procedures into an enhanced version of the system are also discussed.

Analytical Calculation of the Lower Bound on Timing Resolution for PET Scintillation Detectors Comprising High-Aspect-Ratio Crystal Elements

PubMed Central

Cates, Joshua W.; Vinke, Ruud; Levin, Craig S.

2015-01-01

Excellent timing resolution is required to enhance the signal-to-noise ratio (SNR) gain available from the incorporation of time-of-flight (ToF) information in image reconstruction for positron emission tomography (PET). As the detector’s timing resolution improves, so does SNR, reconstructed image quality, and accuracy. This directly impacts the challenging detection and quantification tasks in the clinic. The recognition of these benefits has spurred efforts within the molecular imaging community to determine to what extent the timing resolution of scintillation detectors can be improved and develop near-term solutions for advancing ToF-PET. Presented in this work, is a method for calculating the Cramér-Rao lower bound (CRLB) on timing resolution for scintillation detectors with long crystal elements, where the influence of the variation in optical path length of scintillation light on achievable timing resolution is non-negligible. The presented formalism incorporates an accurate, analytical probability density function (PDF) of optical transit time within the crystal to obtain a purely mathematical expression of the CRLB with high-aspect-ratio (HAR) scintillation detectors. This approach enables the statistical limit on timing resolution performance to be analytically expressed for clinically-relevant PET scintillation detectors without requiring Monte Carlo simulation-generated photon transport time distributions. The analytically calculated optical transport PDF was compared with detailed light transport simulations, and excellent agreement was found between the two. The coincidence timing resolution (CTR) between two 3×3×20 mm3 LYSO:Ce crystals coupled to analogue SiPMs was experimentally measured to be 162±1 ps FWHM, approaching the analytically calculated lower bound within 6.5%. PMID:26083559

Analytical calculation of the lower bound on timing resolution for PET scintillation detectors comprising high-aspect-ratio crystal elements

NASA Astrophysics Data System (ADS)

Cates, Joshua W.; Vinke, Ruud; Levin, Craig S.

2015-07-01

Excellent timing resolution is required to enhance the signal-to-noise ratio (SNR) gain available from the incorporation of time-of-flight (ToF) information in image reconstruction for positron emission tomography (PET). As the detector’s timing resolution improves, so does SNR, reconstructed image quality, and accuracy. This directly impacts the challenging detection and quantification tasks in the clinic. The recognition of these benefits has spurred efforts within the molecular imaging community to determine to what extent the timing resolution of scintillation detectors can be improved and develop near-term solutions for advancing ToF-PET. Presented in this work, is a method for calculating the Cramér-Rao lower bound (CRLB) on timing resolution for scintillation detectors with long crystal elements, where the influence of the variation in optical path length of scintillation light on achievable timing resolution is non-negligible. The presented formalism incorporates an accurate, analytical probability density function (PDF) of optical transit time within the crystal to obtain a purely mathematical expression of the CRLB with high-aspect-ratio (HAR) scintillation detectors. This approach enables the statistical limit on timing resolution performance to be analytically expressed for clinically-relevant PET scintillation detectors without requiring Monte Carlo simulation-generated photon transport time distributions. The analytically calculated optical transport PDF was compared with detailed light transport simulations, and excellent agreement was found between the two. The coincidence timing resolution (CTR) between two 3× 3× 20 mm3 LYSO:Ce crystals coupled to analogue SiPMs was experimentally measured to be 162+/- 1 ps FWHM, approaching the analytically calculated lower bound within 6.5%.

Analytical simulation of nonlinear response to seismic test excitations of HDR-VKL (Heissdampfreaktor-Versuchskreislauf) piping system

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

Srinivasan, M.G.; Kot, C.A.; Mojtahed, M.

The paper describes the analytical modeling, calculations, and results of the posttest nonlinear simulation of high-level seismic testing of the VKL piping system at the HDR Test Facility in Germany. One of the objectives of the tests was to evaluate analytical methods for calculating the nonlinear response of realistic piping systems subjected to high-level seismic excitation that would induce significant plastic deformation. Two out of the six different pipe-support configurations, (ranging from a stiff system with struts and snubbers to a very flexible system with practically no seismic supports), subjected to simulated earthquakes, were tested at very high levels. Themore » posttest nonlinear calculations cover the KWU configuration, a reasonably compliant system with only rigid struts. Responses for 800% safe-shutdown-earthquake loading were calculated using the NONPIPE code. The responses calculated with NONPIPE were found generally to have the same time trends as the measurements but contained under-, over-, and correct estimates of peak values, almost in equal proportions. The only exceptions were the peak strut forces, which were underestimated as a group. The scatter in the peak value estimate of displacements and strut forces was smaller than that for the strains. The possible reasons for the differences and the effort on further analysis are discussed.« less

Multiplicity distributions of gluon and quark jets and tests of QCD analytic predictions

NASA Astrophysics Data System (ADS)

OPAL Collaboration; Ackerstaff, K.; et al.

Gluon jets are identified in e+e^- hadronic annihilation events by tagging two quark jets in the same hemisphere of an event. The gluon jet is defined inclusively as all the particles in the opposite hemisphere. Gluon jets defined in this manner have a close correspondence to gluon jets as they are defined for analytic calculations, and are almost independent of a jet finding algorithm. The charged particle multiplicity distribution of the gluon jets is presented, and is analyzed for its mean, dispersion, skew, and curtosis values, and for its factorial and cumulant moments. The results are compared to the analogous results found for a sample of light quark (uds) jets, also defined inclusively. We observe differences between the mean, skew and curtosis values of gluon and quark jets, but not between their dispersions. The cumulant moment results are compared to the predictions of QCD analytic calculations. A calculation which includes next-to-next-to-leading order corrections and energy conservation is observed to provide a much improved description of the data compared to a next-to-leading order calculation without energy conservation. There is agreement between the data and calculations for the ratios of the cumulant moments between gluon and quark jets.

Relative humidity from psychrometric data

NASA Technical Reports Server (NTRS)

Putnam, T. W.

1976-01-01

Analytical equation for computing relative humidity as function of wet bulb temperature, dry bulb temperature, and atmospheric pressure is suitable for use with calculator or computer. Analytical expressions may be useful for chemical process control systems and building environmental control systems.

Fermi gases with imaginary mass imbalance and the sign problem in Monte-Carlo calculations

NASA Astrophysics Data System (ADS)

Roscher, Dietrich; Braun, Jens; Chen, Jiunn-Wei; Drut, Joaquín E.

2014-05-01

Fermi gases in strongly coupled regimes are inherently challenging for many-body methods. Although progress has been made analytically, quantitative results require ab initio numerical approaches, such as Monte-Carlo (MC) calculations. However, mass-imbalanced and spin-imbalanced gases are not accessible to MC calculations due to the infamous sign problem. For finite spin imbalance, the problem can be circumvented using imaginary polarizations and analytic continuation, and large parts of the phase diagram then become accessible. We propose to apply this strategy to the mass-imbalanced case, which opens up the possibility to study the associated phase diagram with MC calculations. We perform a first mean-field analysis which suggests that zero-temperature studies, as well as detecting a potential (tri)critical point, are feasible.

Modeling the drugs' passive transfer in the body based on their chromatographic behavior.

PubMed

Kouskoura, Maria G; Kachrimanis, Kyriakos G; Markopoulou, Catherine K

2014-11-01

One of the most challenging aims in modern analytical chemistry and pharmaceutical analysis is to create models for drugs' behavior based on simulation experiments. Since drugs' effects are closely related to their molecular properties, numerous characteristics of drugs are used in order to acquire a model of passive absorption and transfer in the human body. Importantly, such direction in innovative bioanalytical methodologies is also of stressful need in the area of personalized medicine to implement nanotechnological and genomics advancements. Simulation experiments were carried out by examining and interpreting the chromatographic behavior of 113 analytes/drugs (400 observations) in RP-HPLC. The dataset employed for this purpose included 73 descriptors which are referring to the physicochemical properties of the mobile phase mixture in different proportions, the physicochemical properties of the analytes and the structural characteristics of their molecules. A series of different software packages was used to calculate all the descriptors apart from those referring to the structure of analytes. The correlation of the descriptors with the retention time of the analytes eluted from a C4 column with an aqueous mobile phase was employed as dataset to introduce the behavior models in the human body. Their evaluation with a Partial Least Squares (PLS) software proved that the chromatographic behavior of a drug on a lipophilic stationary and a polar mobile phase is directly related to its drug-ability. At the same time, the behavior of an unknown drug in the human body can be predicted with reliability via the Artificial Neural Networks (ANNs) software. Copyright © 2014 Elsevier B.V. All rights reserved.

Influence of Wake Models on Calculated Tiltrotor Aerodynamics

NASA Technical Reports Server (NTRS)

Johnson, Wayne

2001-01-01

The tiltrotor aircraft configuration has the potential to revolutionize air transportation by providing an economical combination of vertical take-off and landing capability with efficient, high-speed cruise flight. To achieve this potential it is necessary to have validated analytical tools that will support future tiltrotor aircraft development. These analytical tools must calculate tiltrotor aeromechanical behavior, including performance, structural loads, vibration, and aeroelastic stability, with an accuracy established by correlation with measured tiltrotor data. The recent test of the Tilt Rotor Aeroacoustic Model (TRAM) with a single,l/4-scale V-22 rotor in the German-Dutch Wind Tunnel (DNW) provides an extensive set of aeroacoustic, performance, and structural loads data. This paper will examine the influence of wake models on calculated tiltrotor aerodynamics, comparing calculations of performance and airloads with TRAM DNW measurements. The calculations will be performed using the comprehensive analysis CAMRAD II.

Load sharing in distributed real-time systems with state-change broadcasts

NASA Technical Reports Server (NTRS)

Shin, Kang G.; Chang, Yi-Chieh

1989-01-01

A decentralized dynamic load-sharing (LS) method based on state-change broadcasts is proposed for a distributed real-time system. Whenever the state of a node changes from underloaded to fully loaded and vice versa, the node broadcasts this change to a set of nodes, called a buddy set, in the system. The performance of the method is evaluated with both analytic modeling and simulation. It is modeled first by an embedded Markov chain for which numerical solutions are derived. The model solutions are then used to calculate the distribution of queue lengths at the nodes and the probability of meeting task deadlines. The analytical results show that buddy sets of 10 nodes outperform those of less than 10 nodes, and the incremental benefit gained from increasing the buddy set size beyond 15 nodes is insignificant. These and other analytical results are verified by simulation. The proposed LS method is shown to meet task deadlines with a very high probability.

Analytical drain current model for symmetric dual-gate amorphous indium gallium zinc oxide thin-film transistors

NASA Astrophysics Data System (ADS)

Qin, Ting; Liao, Congwei; Huang, Shengxiang; Yu, Tianbao; Deng, Lianwen

2018-01-01

An analytical drain current model based on the surface potential is proposed for amorphous indium gallium zinc oxide (a-InGaZnO) thin-film transistors (TFTs) with a synchronized symmetric dual-gate (DG) structure. Solving the electric field, surface potential (φS), and central potential (φ0) of the InGaZnO film using the Poisson equation with the Gaussian method and Lambert function is demonstrated in detail. The compact analytical model of current-voltage behavior, which consists of drift and diffusion components, is investigated by regional integration, and voltage-dependent effective mobility is taken into account. Comparison results demonstrate that the calculation results obtained using the derived models match well with the simulation results obtained using a technology computer-aided design (TCAD) tool. Furthermore, the proposed model is incorporated into SPICE simulations using Verilog-A to verify the feasibility of using DG InGaZnO TFTs for high-performance circuit designs.

Maximum entropy formalism for the analytic continuation of matrix-valued Green's functions

NASA Astrophysics Data System (ADS)

Kraberger, Gernot J.; Triebl, Robert; Zingl, Manuel; Aichhorn, Markus

2017-10-01

We present a generalization of the maximum entropy method to the analytic continuation of matrix-valued Green's functions. To treat off-diagonal elements correctly based on Bayesian probability theory, the entropy term has to be extended for spectral functions that are possibly negative in some frequency ranges. In that way, all matrix elements of the Green's function matrix can be analytically continued; we introduce a computationally cheap element-wise method for this purpose. However, this method cannot ensure important constraints on the mathematical properties of the resulting spectral functions, namely positive semidefiniteness and Hermiticity. To improve on this, we present a full matrix formalism, where all matrix elements are treated simultaneously. We show the capabilities of these methods using insulating and metallic dynamical mean-field theory (DMFT) Green's functions as test cases. Finally, we apply the methods to realistic material calculations for LaTiO3, where off-diagonal matrix elements in the Green's function appear due to the distorted crystal structure.

PyVCI: A flexible open-source code for calculating accurate molecular infrared spectra

NASA Astrophysics Data System (ADS)

Sibaev, Marat; Crittenden, Deborah L.

2016-06-01

The PyVCI program package is a general purpose open-source code for simulating accurate molecular spectra, based upon force field expansions of the potential energy surface in normal mode coordinates. It includes harmonic normal coordinate analysis and vibrational configuration interaction (VCI) algorithms, implemented primarily in Python for accessibility but with time-consuming routines written in C. Coriolis coupling terms may be optionally included in the vibrational Hamiltonian. Non-negligible VCI matrix elements are stored in sparse matrix format to alleviate the diagonalization problem. CPU and memory requirements may be further controlled by algorithmic choices and/or numerical screening procedures, and recommended values are established by benchmarking using a test set of 44 molecules for which accurate analytical potential energy surfaces are available. Force fields in normal mode coordinates are obtained from the PyPES library of high quality analytical potential energy surfaces (to 6th order) or by numerical differentiation of analytic second derivatives generated using the GAMESS quantum chemical program package (to 4th order).

Solving the Schroedinger Equation of Atoms and Molecules without Analytical Integration Based on the Free Iterative-Complement-Interaction Wave Function

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

Nakatsuji, H.; Nakashima, H.; Department of Synthetic Chemistry and Biological Chemistry, Graduate School of Engineering, Kyoto University, Nishikyo-ku, Kyoto 615-8510

2007-12-14

A local Schroedinger equation (LSE) method is proposed for solving the Schroedinger equation (SE) of general atoms and molecules without doing analytic integrations over the complement functions of the free ICI (iterative-complement-interaction) wave functions. Since the free ICI wave function is potentially exact, we can assume a flatness of its local energy. The variational principle is not applicable because the analytic integrations over the free ICI complement functions are very difficult for general atoms and molecules. The LSE method is applied to several 2 to 5 electron atoms and molecules, giving an accuracy of 10{sup -5} Hartree in total energy.more » The potential energy curves of H{sub 2} and LiH molecules are calculated precisely with the free ICI LSE method. The results show the high potentiality of the free ICI LSE method for developing accurate predictive quantum chemistry with the solutions of the SE.« less

Thermodynamic aspects of an LNG tank in fire and experimental validation

NASA Astrophysics Data System (ADS)

Hulsbosch-Dam, Corina; Atli-Veltin, Bilim; Kamperveen, Jerry; Velthuis, Han; Reinders, Johan; Spruijt, Mark; Vredeveldt, Lex

Mechanical behaviour of a Liquefied Natural Gas (LNG) tank and the thermodynamic behaviour of its containment under extreme heat load - for instance when subjected to external fire source as might occur during an accident - are extremely important when addressing safety concerns. In a scenario where external fire is present and consequent release of LNG from pressure relief valves (PRV) has occurred, escalation of the fire might occur causing difficulty for the fire response teams to approach the tank or to secure the perimeter. If the duration of the tank exposure to fire is known, the PRV opening time can be estimated based on the thermodynamic calculations. In this paper, such an accidental scenario is considered, relevant thermodynamic equations are derived and presented. Moreover, an experiment is performed with liquid nitrogen and the results are compared to the analytical ones. The analytical results match very well with the experimental observations. The resulting analytical models are suitable to be applied to other cryogenic liquids.

Magnetically-driven medical robots: An analytical magnetic model for endoscopic capsules design

NASA Astrophysics Data System (ADS)

Li, Jing; Barjuei, Erfan Shojaei; Ciuti, Gastone; Hao, Yang; Zhang, Peisen; Menciassi, Arianna; Huang, Qiang; Dario, Paolo

2018-04-01

Magnetic-based approaches are highly promising to provide innovative solutions for the design of medical devices for diagnostic and therapeutic procedures, such as in the endoluminal districts. Due to the intrinsic magnetic properties (no current needed) and the high strength-to-size ratio compared with electromagnetic solutions, permanent magnets are usually embedded in medical devices. In this paper, a set of analytical formulas have been derived to model the magnetic forces and torques which are exerted by an arbitrary external magnetic field on a permanent magnetic source embedded in a medical robot. In particular, the authors modelled cylindrical permanent magnets as general solution often used and embedded in magnetically-driven medical devices. The analytical model can be applied to axially and diametrically magnetized, solid and annular cylindrical permanent magnets in the absence of the severe calculation complexity. Using a cylindrical permanent magnet as a selected solution, the model has been applied to a robotic endoscopic capsule as a pilot study in the design of magnetically-driven robots.

Analytical modeling of electron energy loss spectroscopy of graphene: Ab initio study versus extended hydrodynamic model.

PubMed

Djordjević, Tijana; Radović, Ivan; Despoja, Vito; Lyon, Keenan; Borka, Duško; Mišković, Zoran L

2018-01-01

We present an analytical modeling of the electron energy loss (EEL) spectroscopy data for free-standing graphene obtained by scanning transmission electron microscope. The probability density for energy loss of fast electrons traversing graphene under normal incidence is evaluated using an optical approximation based on the conductivity of graphene given in the local, i.e., frequency-dependent form derived by both a two-dimensional, two-fluid extended hydrodynamic (eHD) model and an ab initio method. We compare the results for the real and imaginary parts of the optical conductivity in graphene obtained by these two methods. The calculated probability density is directly compared with the EEL spectra from three independent experiments and we find very good agreement, especially in the case of the eHD model. Furthermore, we point out that the subtraction of the zero-loss peak from the experimental EEL spectra has a strong influence on the analytical model for the EEL spectroscopy data. Copyright © 2017 Elsevier B.V. All rights reserved.

Exact mode volume and Purcell factor of open optical systems

NASA Astrophysics Data System (ADS)

Muljarov, E. A.; Langbein, W.

2016-12-01

The Purcell factor quantifies the change of the radiative decay of a dipole in an electromagnetic environment relative to free space. Designing this factor is at the heart of photonics technology, striving to develop ever smaller or less lossy optical resonators. The Purcell factor can be expressed using the electromagnetic eigenmodes of the resonators, introducing the notion of a mode volume for each mode. This approach allows an analytic treatment, reducing the Purcell factor and other observables to sums over eigenmode resonances. Calculating the mode volumes requires a correct normalization of the modes. We introduce an exact normalization of modes, not relying on perfectly matched layers. We present an analytic theory of the Purcell effect based on this exact mode normalization and the resulting effective mode volume. We use a homogeneous dielectric sphere in vacuum, which is analytically solvable, to exemplify these findings. We furthermore verify the applicability of the normalization to numerically determined modes of a finite dielectric cylinder.

Analytical Optimization of the Net Residual Dispersion in SPM-Limited Dispersion-Managed Systems

NASA Astrophysics Data System (ADS)

Xiao, Xiaosheng; Gao, Shiming; Tian, Yu; Yang, Changxi

2006-05-01

Dispersion management is an effective technique to suppress the nonlinear impairment in fiber transmission systems, which includes tuning the amounts of precompensation, residual dispersion per span (RDPS), and net residual dispersion (NRD) of the systems. For self-phase modulation (SPM)-limited systems, optimizing the NRD is necessary because it can greatly improve the system performance. In this paper, an analytical method is presented to optimize NRD for SPM-limited dispersion-managed systems. The method is based on the correlation between the nonlinear impairment and the output pulse broadening of SPM-limited systems; therefore, dispersion-managed systems can be optimized through minimizing the output single-pulse broadening. A set of expressions is derived to calculate the output pulse broadening of the SPM-limited dispersion-managed system, from which the analytical result of optimal NRD is obtained. Furthermore, with the expressions of pulse broadening, how the nonlinear impairment depends on the amounts of precompensation and RDPS can be revealed conveniently.

batman: BAsic Transit Model cAlculatioN in Python

NASA Astrophysics Data System (ADS)

Kreidberg, Laura

2015-10-01

batman provides fast calculation of exoplanet transit light curves and supports calculation of light curves for any radially symmetric stellar limb darkening law. It uses an integration algorithm for models that cannot be quickly calculated analytically, and in typical use, the batman Python package can calculate a million model light curves in well under ten minutes for any limb darkening profile.

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

Altsybeyev, V.V., E-mail: v.altsybeev@spbu.ru; Ponomarev, V.A.

The particle tracking method with a so-called gun iteration for modeling the space charge is discussed in the following paper. We suggest to apply the emission model based on the Gauss's law for the calculation of the space charge limited current density distribution using considered method. Based on the presented emission model we have developed a numerical algorithm for this calculations. This approach allows us to perform accurate and low time consumpting numerical simulations for different vacuum sources with the curved emitting surfaces and also in the presence of additional physical effects such as bipolar flows and backscattered electrons. Themore » results of the simulations of the cylindrical diode and diode with elliptical emitter with the use of axysimmetric coordinates are presented. The high efficiency and accuracy of the suggested approach are confirmed by the obtained results and comparisons with the analytical solutions.« less

Calculations of dose distributions using a neural network model

NASA Astrophysics Data System (ADS)

Mathieu, R.; Martin, E.; Gschwind, R.; Makovicka, L.; Contassot-Vivier, S.; Bahi, J.

2005-03-01

The main goal of external beam radiotherapy is the treatment of tumours, while sparing, as much as possible, surrounding healthy tissues. In order to master and optimize the dose distribution within the patient, dosimetric planning has to be carried out. Thus, for determining the most accurate dose distribution during treatment planning, a compromise must be found between the precision and the speed of calculation. Current techniques, using analytic methods, models and databases, are rapid but lack precision. Enhanced precision can be achieved by using calculation codes based, for example, on Monte Carlo methods. However, in spite of all efforts to optimize speed (methods and computer improvements), Monte Carlo based methods remain painfully slow. A newer way to handle all of these problems is to use a new approach in dosimetric calculation by employing neural networks. Neural networks (Wu and Zhu 2000 Phys. Med. Biol. 45 913-22) provide the advantages of those various approaches while avoiding their main inconveniences, i.e., time-consumption calculations. This permits us to obtain quick and accurate results during clinical treatment planning. Currently, results obtained for a single depth-dose calculation using a Monte Carlo based code (such as BEAM (Rogers et al 2003 NRCC Report PIRS-0509(A) rev G)) require hours of computing. By contrast, the practical use of neural networks (Mathieu et al 2003 Proceedings Journées Scientifiques Francophones, SFRP) provides almost instant results and quite low errors (less than 2%) for a two-dimensional dosimetric map.

Calculations of dose distributions using a neural network model.

PubMed

Mathieu, R; Martin, E; Gschwind, R; Makovicka, L; Contassot-Vivier, S; Bahi, J

2005-03-07

The main goal of external beam radiotherapy is the treatment of tumours, while sparing, as much as possible, surrounding healthy tissues. In order to master and optimize the dose distribution within the patient, dosimetric planning has to be carried out. Thus, for determining the most accurate dose distribution during treatment planning, a compromise must be found between the precision and the speed of calculation. Current techniques, using analytic methods, models and databases, are rapid but lack precision. Enhanced precision can be achieved by using calculation codes based, for example, on Monte Carlo methods. However, in spite of all efforts to optimize speed (methods and computer improvements), Monte Carlo based methods remain painfully slow. A newer way to handle all of these problems is to use a new approach in dosimetric calculation by employing neural networks. Neural networks (Wu and Zhu 2000 Phys. Med. Biol. 45 913-22) provide the advantages of those various approaches while avoiding their main inconveniences, i.e., time-consumption calculations. This permits us to obtain quick and accurate results during clinical treatment planning. Currently, results obtained for a single depth-dose calculation using a Monte Carlo based code (such as BEAM (Rogers et al 2003 NRCC Report PIRS-0509(A) rev G)) require hours of computing. By contrast, the practical use of neural networks (Mathieu et al 2003 Proceedings Journees Scientifiques Francophones, SFRP) provides almost instant results and quite low errors (less than 2%) for a two-dimensional dosimetric map.

Development and evaluation of a LOR-based image reconstruction with 3D system response modeling for a PET insert with dual-layer offset crystal design.

PubMed

Zhang, Xuezhu; Stortz, Greg; Sossi, Vesna; Thompson, Christopher J; Retière, Fabrice; Kozlowski, Piotr; Thiessen, Jonathan D; Goertzen, Andrew L

2013-12-07

In this study we present a method of 3D system response calculation for analytical computer simulation and statistical image reconstruction for a magnetic resonance imaging (MRI) compatible positron emission tomography (PET) insert system that uses a dual-layer offset (DLO) crystal design. The general analytical system response functions (SRFs) for detector geometric and inter-crystal penetration of coincident crystal pairs are derived first. We implemented a 3D ray-tracing algorithm with 4π sampling for calculating the SRFs of coincident pairs of individual DLO crystals. The determination of which detector blocks are intersected by a gamma ray is made by calculating the intersection of the ray with virtual cylinders with radii just inside the inner surface and just outside the outer-edge of each crystal layer of the detector ring. For efficient ray-tracing computation, the detector block and ray to be traced are then rotated so that the crystals are aligned along the X-axis, facilitating calculation of ray/crystal boundary intersection points. This algorithm can be applied to any system geometry using either single-layer (SL) or multi-layer array design with or without offset crystals. For effective data organization, a direct lines of response (LOR)-based indexed histogram-mode method is also presented in this work. SRF calculation is performed on-the-fly in both forward and back projection procedures during each iteration of image reconstruction, with acceleration through use of eight-fold geometric symmetry and multi-threaded parallel computation. To validate the proposed methods, we performed a series of analytical and Monte Carlo computer simulations for different system geometry and detector designs. The full-width-at-half-maximum of the numerical SRFs in both radial and tangential directions are calculated and compared for various system designs. By inspecting the sinograms obtained for different detector geometries, it can be seen that the DLO crystal design can provide better sampling density than SL or dual-layer no-offset system designs with the same total crystal length. The results of the image reconstruction with SRFs modeling for phantom studies exhibit promising image recovery capability for crystal widths of 1.27-1.43 mm and top/bottom layer lengths of 4/6 mm. In conclusion, we have developed efficient algorithms for system response modeling of our proposed PET insert with DLO crystal arrays. This provides an effective method for both 3D computer simulation and quantitative image reconstruction, and will aid in the optimization of our PET insert system with various crystal designs.

Analytical and pre-analytical performance characteristics of a novel cartridge-type blood gas analyzer for point-of-care and laboratory testing.

PubMed

Oyaert, Matthijs; Van Maerken, Tom; Bridts, Silke; Van Loon, Silvi; Laverge, Heleen; Stove, Veronique

2018-03-01

Point-of-care blood gas test results may benefit therapeutic decision making by their immediate impact on patient care. We evaluated the (pre-)analytical performance of a novel cartridge-type blood gas analyzer, the GEM Premier 5000 (Werfen), for the determination of pH, partial carbon dioxide pressure (pCO 2 ), partial oxygen pressure (pO 2 ), sodium (Na + ), potassium (K + ), chloride (Cl - ), ionized calcium ( i Ca 2+ ), glucose, lactate, and total hemoglobin (tHb). Total imprecision was estimated according to the CLSI EP5-A2 protocol. The estimated total error was calculated based on the mean of the range claimed by the manufacturer. Based on the CLSI EP9-A2 evaluation protocol, a method comparison with the Siemens RapidPoint 500 and Abbott i-STAT CG8+ was performed. Obtained data were compared against preset quality specifications. Interference of potential pre-analytical confounders on co-oximetry and electrolyte concentrations were studied. The analytical performance was acceptable for all parameters tested. Method comparison demonstrated good agreement to the RapidPoint 500 and i-STAT CG8+, except for some parameters (RapidPoint 500: pCO 2 , K + , lactate and tHb; i-STAT CG8+: pO 2 , Na + , i Ca 2+ and tHb) for which significant differences between analyzers were recorded. No interference of lipemia or methylene blue on CO-oximetry results was found. On the contrary, significant interference for benzalkonium and hemolysis on electrolyte measurements were found, for which the user is notified by an interferent specific flag. Identification of sample errors from pre-analytical sources, such as interferences and automatic corrective actions, along with the analytical performance, ease of use and low maintenance time of the instrument, makes the evaluated instrument a suitable blood gas analyzer for both POCT and laboratory use. Copyright © 2018 The Canadian Society of Clinical Chemists. Published by Elsevier Inc. All rights reserved.

Tensor numerical methods in quantum chemistry: from Hartree-Fock to excitation energies.

PubMed

Khoromskaia, Venera; Khoromskij, Boris N

2015-12-21

We resume the recent successes of the grid-based tensor numerical methods and discuss their prospects in real-space electronic structure calculations. These methods, based on the low-rank representation of the multidimensional functions and integral operators, first appeared as an accurate tensor calculus for the 3D Hartree potential using 1D complexity operations, and have evolved to entirely grid-based tensor-structured 3D Hartree-Fock eigenvalue solver. It benefits from tensor calculation of the core Hamiltonian and two-electron integrals (TEI) in O(n log n) complexity using the rank-structured approximation of basis functions, electron densities and convolution integral operators all represented on 3D n × n × n Cartesian grids. The algorithm for calculating TEI tensor in a form of the Cholesky decomposition is based on multiple factorizations using algebraic 1D "density fitting" scheme, which yield an almost irreducible number of product basis functions involved in the 3D convolution integrals, depending on a threshold ε > 0. The basis functions are not restricted to separable Gaussians, since the analytical integration is substituted by high-precision tensor-structured numerical quadratures. The tensor approaches to post-Hartree-Fock calculations for the MP2 energy correction and for the Bethe-Salpeter excitation energies, based on using low-rank factorizations and the reduced basis method, were recently introduced. Another direction is towards the tensor-based Hartree-Fock numerical scheme for finite lattices, where one of the numerical challenges is the summation of electrostatic potentials of a large number of nuclei. The 3D grid-based tensor method for calculation of a potential sum on a L × L × L lattice manifests the linear in L computational work, O(L), instead of the usual O(L(3) log L) scaling by the Ewald-type approaches.

A Modern Approach to College Analytical Chemistry.

ERIC Educational Resources Information Center

Neman, R. L.

1983-01-01

Describes a course which emphasizes all facets of analytical chemistry, including sampling, preparation, interference removal, selection of methodology, measurement of a property, and calculation/interpretation of results. Includes special course features (such as cooperative agreement with an environmental protection center) and course…

Computationally efficient thermal-mechanical modelling of selective laser melting

NASA Astrophysics Data System (ADS)

Yang, Yabin; Ayas, Can

2017-10-01

The Selective laser melting (SLM) is a powder based additive manufacturing (AM) method to produce high density metal parts with complex topology. However, part distortions and accompanying residual stresses deteriorates the mechanical reliability of SLM products. Modelling of the SLM process is anticipated to be instrumental for understanding and predicting the development of residual stress field during the build process. However, SLM process modelling requires determination of the heat transients within the part being built which is coupled to a mechanical boundary value problem to calculate displacement and residual stress fields. Thermal models associated with SLM are typically complex and computationally demanding. In this paper, we present a simple semi-analytical thermal-mechanical model, developed for SLM that represents the effect of laser scanning vectors with line heat sources. The temperature field within the part being build is attained by superposition of temperature field associated with line heat sources in a semi-infinite medium and a complimentary temperature field which accounts for the actual boundary conditions. An analytical solution of a line heat source in a semi-infinite medium is first described followed by the numerical procedure used for finding the complimentary temperature field. This analytical description of the line heat sources is able to capture the steep temperature gradients in the vicinity of the laser spot which is typically tens of micrometers. In turn, semi-analytical thermal model allows for having a relatively coarse discretisation of the complimentary temperature field. The temperature history determined is used to calculate the thermal strain induced on the SLM part. Finally, a mechanical model governed by elastic-plastic constitutive rule having isotropic hardening is used to predict the residual stresses.

Calculating the habitable zones of multiple star systems with a new interactive Web site

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

Müller, Tobias W. A.; Haghighipour, Nader

We have developed a comprehensive methodology and an interactive Web site for calculating the habitable zone (HZ) of multiple star systems. Using the concept of spectral weight factor, as introduced in our previous studies of the calculations of HZ in and around binary star systems, we calculate the contribution of each star (based on its spectral energy distribution) to the total flux received at the top of the atmosphere of an Earth-like planet, and use the models of the HZ of the Sun to determine the boundaries of the HZ in multiple star systems. Our interactive Web site for carryingmore » out these calculations is publicly available at http://astro.twam.info/hz. We discuss the details of our methodology and present its application to some of the multiple star systems detected by the Kepler space telescope. We also present the instructions for using our interactive Web site, and demonstrate its capabilities by calculating the HZ for two interesting analytical solutions of the three-body problem.« less

Improvements of the Ray-Tracing Based Method Calculating Hypocentral Loci for Earthquake Location

NASA Astrophysics Data System (ADS)

Zhao, A. H.

2014-12-01

Hypocentral loci are very useful to reliable and visual earthquake location. However, they can hardly be analytically expressed when the velocity model is complex. One of methods numerically calculating them is based on a minimum traveltime tree algorithm for tracing rays: a focal locus is represented in terms of ray paths in its residual field from the minimum point (namely initial point) to low residual points (referred as reference points of the focal locus). The method has no restrictions on the complexity of the velocity model but still lacks the ability of correctly dealing with multi-segment loci. Additionally, it is rather laborious to set calculation parameters for obtaining loci with satisfying completeness and fineness. In this study, we improve the ray-tracing based numerical method to overcome its advantages. (1) Reference points of a hypocentral locus are selected from nodes of the model cells that it goes through, by means of a so-called peeling method. (2) The calculation domain of a hypocentral locus is defined as such a low residual area that its connected regions each include one segment of the locus and hence all the focal locus segments are respectively calculated with the minimum traveltime tree algorithm for tracing rays by repeatedly assigning the minimum residual reference point among those that have not been traced as an initial point. (3) Short ray paths without branching are removed to make the calculated locus finer. Numerical tests show that the improved method becomes capable of efficiently calculating complete and fine hypocentral loci of earthquakes in a complex model.

Time-dependent mean-field theory for x-ray near-edge spectroscopy

NASA Astrophysics Data System (ADS)

Bertsch, G. F.; Lee, A. J.

2014-02-01

We derive equations of motion for calculating the near-edge x-ray absorption spectrum in molecules and condensed matter, based on a two-determinant approximation and Dirac's variational principle. The theory provides an exact solution for the linear response when the Hamiltonian or energy functional has only diagonal interactions in some basis. We numerically solve the equations to compare with the Mahan-Nozières-De Dominicis theory of the edge singularity in metallic conductors. Our extracted power-law exponents are similar to those of the analytic theory, but are not in quantitative agreement. The calculational method can be readily generalized to treat Kohn-Sham Hamiltonians with electron-electron interactions derived from correlation-exchange potentials.

Inverse Thermal Analysis of Alloy 690 Laser and Hybrid Laser-GMA Welds Using Solidification-Boundary Constraints

NASA Astrophysics Data System (ADS)

Lambrakos, S. G.

2017-08-01

An inverse thermal analysis of Alloy 690 laser and hybrid laser-GMA welds is presented that uses numerical-analytical basis functions and boundary constraints based on measured solidification cross sections. In particular, the inverse analysis procedure uses three-dimensional constraint conditions such that two-dimensional projections of calculated solidification boundaries are constrained to map within experimentally measured solidification cross sections. Temperature histories calculated by this analysis are input data for computational procedures that predict solid-state phase transformations and mechanical response. These temperature histories can be used for inverse thermal analysis of welds corresponding to other welding processes whose process conditions are within similar regimes.

Direct S -matrix calculation for diffractive structures and metasurfaces

NASA Astrophysics Data System (ADS)

Shcherbakov, Alexey A.; Stebunov, Yury V.; Baidin, Denis F.; Kämpfe, Thomas; Jourlin, Yves

2018-06-01

The paper presents a derivation of analytical components of S matrices for arbitrary planar diffractive structures and metasurfaces in the Fourier domain. The attained general formulas for S -matrix components can be applied within both formulations in the Cartesian and curvilinear metric. A numerical method based on these results can benefit from all previous improvements of the Fourier domain methods. In addition, we provide expressions for S -matrix calculation in the case of periodically corrugated layers of two-dimensional materials, which are valid for arbitrary corrugation depth-to-period ratios. As an example, the derived equations are used to simulate resonant grating excitation of graphene plasmons and the impact of a silica interlayer on corresponding reflection curves.

Calculating ground water transit time of horizontal flow through leaky aquifers.

PubMed

Braunsfurth, Angelika C; Schneider, Wilfried

2008-01-01

The calculation of ground water transit times is one important factor in ground water protection. In this paper, we present an analytical solution for the transit time for a Dupuit-type flow system applicable to saturated flow through a horizontal leaky aquifer discharging to a downgradient fixed-head boundary under steady-state conditions. We investigate the influence of leakage when comparing the resulting travel times of our model based on head-dependent leakage with the commonly used model with no leakage and a simplified model with constant leakage. The results show significant differences in the position of the water divide and transit time, suggesting that leakage cannot be ignored.

Implementation of an Analytical Model for Leakage Neutron Equivalent Dose in a Proton Radiotherapy Planning System

PubMed Central

Eley, John; Newhauser, Wayne; Homann, Kenneth; Howell, Rebecca; Schneider, Christopher; Durante, Marco; Bert, Christoph

2015-01-01

Equivalent dose from neutrons produced during proton radiotherapy increases the predicted risk of radiogenic late effects. However, out-of-field neutron dose is not taken into account by commercial proton radiotherapy treatment planning systems. The purpose of this study was to demonstrate the feasibility of implementing an analytical model to calculate leakage neutron equivalent dose in a treatment planning system. Passive scattering proton treatment plans were created for a water phantom and for a patient. For both the phantom and patient, the neutron equivalent doses were small but non-negligible and extended far beyond the therapeutic field. The time required for neutron equivalent dose calculation was 1.6 times longer than that required for proton dose calculation, with a total calculation time of less than 1 h on one processor for both treatment plans. Our results demonstrate that it is feasible to predict neutron equivalent dose distributions using an analytical dose algorithm for individual patients with irregular surfaces and internal tissue heterogeneities. Eventually, personalized estimates of neutron equivalent dose to organs far from the treatment field may guide clinicians to create treatment plans that reduce the risk of late effects. PMID:25768061

Implementation of an analytical model for leakage neutron equivalent dose in a proton radiotherapy planning system.

PubMed

Eley, John; Newhauser, Wayne; Homann, Kenneth; Howell, Rebecca; Schneider, Christopher; Durante, Marco; Bert, Christoph

2015-03-11

Equivalent dose from neutrons produced during proton radiotherapy increases the predicted risk of radiogenic late effects. However, out-of-field neutron dose is not taken into account by commercial proton radiotherapy treatment planning systems. The purpose of this study was to demonstrate the feasibility of implementing an analytical model to calculate leakage neutron equivalent dose in a treatment planning system. Passive scattering proton treatment plans were created for a water phantom and for a patient. For both the phantom and patient, the neutron equivalent doses were small but non-negligible and extended far beyond the therapeutic field. The time required for neutron equivalent dose calculation was 1.6 times longer than that required for proton dose calculation, with a total calculation time of less than 1 h on one processor for both treatment plans. Our results demonstrate that it is feasible to predict neutron equivalent dose distributions using an analytical dose algorithm for individual patients with irregular surfaces and internal tissue heterogeneities. Eventually, personalized estimates of neutron equivalent dose to organs far from the treatment field may guide clinicians to create treatment plans that reduce the risk of late effects.

Complete equation of state for shocked liquid nitrogen: Analytical developments

DOE PAGES

Winey, J. M.; Gupta, Y. M.

2016-08-02

The thermodynamic response of liquid nitrogen has been studied extensively, in part, due to the long-standing interest in the high pressure and high temperature dissociation of shocked molecular nitrogen. Previous equation of state (EOS) developments regarding shocked liquid nitrogen have focused mainly on the use of intermolecular pair potentials in atomistic calculations. Here, we present EOS developments for liquid nitrogen, incorporating analytical models, for use in continuum calculations of the shock compression response. The analytical models, together with available Hugoniot data, were used to extrapolate a low pressure reference EOS for molecular nitrogen [Span, et al., J. Phys. Chem. Ref.more » Data 29, 1361 (2000)] to high pressures and high temperatures. Using the EOS presented here, the calculated pressures and temperatures for single shock, double shock, and multiple shock compression of liquid nitrogen provide a good match to the measured results over a broad range of P-T space. Our calculations provide the first comparison of EOS developments with recently-measured P-T states under multiple shock compression. The present EOS developments are general and are expected to be useful for other liquids that have low pressure reference EOS information available.« less

Comprehensive evaluation of impacts of distributed generation integration in distribution network

NASA Astrophysics Data System (ADS)

Peng, Sujiang; Zhou, Erbiao; Ji, Fengkun; Cao, Xinhui; Liu, Lingshuang; Liu, Zifa; Wang, Xuyang; Cai, Xiaoyu

2018-04-01

All Distributed generation (DG) as the supplement to renewable energy centralized utilization, is becoming the focus of development direction of renewable energy utilization. With the increasing proportion of DG in distribution network, the network power structure, power flow distribution, operation plans and protection are affected to some extent. According to the main impacts of DG, a comprehensive evaluation model of distributed network with DG is proposed in this paper. A comprehensive evaluation index system including 7 aspects, along with their corresponding index calculation method is established for quantitative analysis. The indices under different access capacity of DG in distribution network are calculated based on the IEEE RBTS-Bus 6 system and the evaluation result is calculated by analytic hierarchy process (AHP). The proposed model and method are verified effective and validity through case study.

Optimization of permanent breast seed implant dosimetry incorporating tissue heterogeneity

NASA Astrophysics Data System (ADS)

Mashouf, Shahram

Seed brachytherapy is currently used for adjuvant radiotherapy of early stage prostate and breast cancer patients. The current standard for calculation of dose around brachytherapy sources is based on the AAPM TG43 formalism, which generates the dose in homogeneous water medium. Recently, AAPM task group no. 186 (TG186) emphasized the importance of accounting for heterogeneities. In this work we introduce an analytical dose calculation algorithm in heterogeneous media using CT images. The advantages over other methods are computational efficiency and the ease of integration into clinical use. An Inhomogeneity Correction Factor (ICF) is introduced as the ratio of absorbed dose in tissue to that in water medium. ICF is a function of tissue properties and independent of the source structure. The ICF is extracted using CT images and the absorbed dose in tissue can then be calculated by multiplying the dose as calculated by the TG43 formalism times ICF. To evaluate the methodology, we compared our results with Monte Carlo simulations as well as experiments in phantoms with known density and atomic compositions. The dose distributions obtained through applying ICF to TG43 protocol agreed very well with those of Monte Carlo simulations and experiments in all phantoms. In all cases, the mean relative error was reduced by at least a factor of two when ICF correction factor was applied to the TG43 protocol. In conclusion we have developed a new analytical dose calculation method, which enables personalized dose calculations in heterogeneous media using CT images. The methodology offers several advantages including the use of standard TG43 formalism, fast calculation time and extraction of the ICF parameters directly from Hounsfield Units. The methodology was implemented into our clinical treatment planning system where a cohort of 140 patients were processed to study the clinical benefits of a heterogeneity corrected dose.

Numerical and analytic models of spontaneous frequency sweeping for energetic particle-driven Alfven eigenmodes

NASA Astrophysics Data System (ADS)

Wang, Ge; Berk, H. L.

2011-10-01

The frequency chirping signal arising from spontaneous a toroidial Alfven eigenmode (TAE) excited by energetic particles is studied for both numerical and analytic models. The time-dependent numerical model is based on the 1D Vlasov equation. We use a sophisticated tracking method to lock onto the resonant structure to enable the chirping frequency to be nearly constant in the calculation frame. The accuracy of the adiabatic approximation is tested during the simulation which justifies the appropriateness of our analytic model. The analytic model uses the adiabatic approximation which allows us to solve the wave evolution equation in frequency space. Then, the resonant interactions between energetic particles and TAE yield predictions for the chirping rate, wave frequency and amplitudes vs. time. Here, an adiabatic invariant J is defined on the separatrix of a chirping mode to determine the region of confinement of the wave trapped distribution function. We examine the asymptotic behavior of the chirping signal for its long time evolution and find agreement in essential features with the results of the simulation. Work supported by Department of Energy contract DE-FC02-08ER54988.