Reproducing Quantum Probability Distributions at the Speed of Classical Dynamics: A New Approach for Developing Force-Field Functors.

PubMed

Sundar, Vikram; Gelbwaser-Klimovsky, David; Aspuru-Guzik, Alán

2018-04-05

Modeling nuclear quantum effects is required for accurate molecular dynamics (MD) simulations of molecules. The community has paid special attention to water and other biomolecules that show hydrogen bonding. Standard methods of modeling nuclear quantum effects like Ring Polymer Molecular Dynamics (RPMD) are computationally costlier than running classical trajectories. A force-field functor (FFF) is an alternative method that computes an effective force field that replicates quantum properties of the original force field. In this work, we propose an efficient method of computing FFF using the Wigner-Kirkwood expansion. As a test case, we calculate a range of thermodynamic properties of Neon, obtaining the same level of accuracy as RPMD, but with the shorter runtime of classical simulations. By modifying existing MD programs, the proposed method could be used in the future to increase the efficiency and accuracy of MD simulations involving water and proteins.

Computational Aerodynamic Simulations of a 1215 ft/sec Tip Speed Transonic Fan System Model for Acoustic Methods Assessment and Development

NASA Technical Reports Server (NTRS)

Tweedt, Daniel L.

2014-01-01

Computational Aerodynamic simulations of a 1215 ft/sec tip speed transonic fan system were performed at five different operating points on the fan operating line, in order to provide detailed internal flow field information for use with fan acoustic prediction methods presently being developed, assessed and validated. The fan system is a sub-scale, low-noise research fan/nacelle model that has undergone extensive experimental testing in the 9- by 15-foot Low Speed Wind Tunnel at the NASA Glenn Research Center. Details of the fan geometry, the computational fluid dynamics methods, the computational grids, and various computational parameters relevant to the numerical simulations are discussed. Flow field results for three of the five operating points simulated are presented in order to provide a representative look at the computed solutions. Each of the five fan aerodynamic simulations involved the entire fan system, which for this model did not include a split flow path with core and bypass ducts. As a result, it was only necessary to adjust fan rotational speed in order to set the fan operating point, leading to operating points that lie on a fan operating line and making mass flow rate a fully dependent parameter. The resulting mass flow rates are in good agreement with measurement values. Computed blade row flow fields at all fan operating points are, in general, aerodynamically healthy. Rotor blade and fan exit guide vane flow characteristics are good, including incidence and deviation angles, chordwise static pressure distributions, blade surface boundary layers, secondary flow structures, and blade wakes. Examination of the flow fields at all operating conditions reveals no excessive boundary layer separations or related secondary-flow problems.

Relationship of the interplanetary electric field to the high-latitude ionospheric electric field and currents Observations and model simulation

NASA Technical Reports Server (NTRS)

Clauer, C. R.; Banks, P. M.

1986-01-01

The electrical coupling between the solar wind, magnetosphere, and ionosphere is studied. The coupling is analyzed using observations of high-latitude ion convection measured by the Sondre Stromfjord radar in Greenland and a computer simulation. The computer simulation calculates the ionospheric electric potential distribution for a given configuration of field-aligned currents and conductivity distribution. The technique for measuring F-region in velocities at high time resolution over a large range of latitudes is described. Variations in the currents on ionospheric plasma convection are examined using a model of field-aligned currents linking the solar wind with the dayside, high-latitude ionosphere. The data reveal that high-latitude ionospheric convection patterns, electric fields, and field-aligned currents are dependent on IMF orientation; it is observed that the electric field, which drives the F-region plasma curve, responds within about 14 minutes to IMF variations in the magnetopause. Comparisons of the simulated plasma convection with the ion velocity measurements reveal good correlation between the data.

Using parallel computing for the display and simulation of the space debris environment

NASA Astrophysics Data System (ADS)

Möckel, M.; Wiedemann, C.; Flegel, S.; Gelhaus, J.; Vörsmann, P.; Klinkrad, H.; Krag, H.

2011-07-01

Parallelism is becoming the leading paradigm in today's computer architectures. In order to take full advantage of this development, new algorithms have to be specifically designed for parallel execution while many old ones have to be upgraded accordingly. One field in which parallel computing has been firmly established for many years is computer graphics. Calculating and displaying three-dimensional computer generated imagery in real time requires complex numerical operations to be performed at high speed on a large number of objects. Since most of these objects can be processed independently, parallel computing is applicable in this field. Modern graphics processing units (GPUs) have become capable of performing millions of matrix and vector operations per second on multiple objects simultaneously. As a side project, a software tool is currently being developed at the Institute of Aerospace Systems that provides an animated, three-dimensional visualization of both actual and simulated space debris objects. Due to the nature of these objects it is possible to process them individually and independently from each other. Therefore, an analytical orbit propagation algorithm has been implemented to run on a GPU. By taking advantage of all its processing power a huge performance increase, compared to its CPU-based counterpart, could be achieved. For several years efforts have been made to harness this computing power for applications other than computer graphics. Software tools for the simulation of space debris are among those that could profit from embracing parallelism. With recently emerged software development tools such as OpenCL it is possible to transfer the new algorithms used in the visualization outside the field of computer graphics and implement them, for example, into the space debris simulation environment. This way they can make use of parallel hardware such as GPUs and Multi-Core-CPUs for faster computation. In this paper the visualization software will be introduced, including a comparison between the serial and the parallel method of orbit propagation. Ways of how to use the benefits of the latter method for space debris simulation will be discussed. An introduction to OpenCL will be given as well as an exemplary algorithm from the field of space debris simulation.

Using parallel computing for the display and simulation of the space debris environment

NASA Astrophysics Data System (ADS)

Moeckel, Marek; Wiedemann, Carsten; Flegel, Sven Kevin; Gelhaus, Johannes; Klinkrad, Heiner; Krag, Holger; Voersmann, Peter

Parallelism is becoming the leading paradigm in today's computer architectures. In order to take full advantage of this development, new algorithms have to be specifically designed for parallel execution while many old ones have to be upgraded accordingly. One field in which parallel computing has been firmly established for many years is computer graphics. Calculating and displaying three-dimensional computer generated imagery in real time requires complex numerical operations to be performed at high speed on a large number of objects. Since most of these objects can be processed independently, parallel computing is applicable in this field. Modern graphics processing units (GPUs) have become capable of performing millions of matrix and vector operations per second on multiple objects simultaneously. As a side project, a software tool is currently being developed at the Institute of Aerospace Systems that provides an animated, three-dimensional visualization of both actual and simulated space debris objects. Due to the nature of these objects it is possible to process them individually and independently from each other. Therefore, an analytical orbit propagation algorithm has been implemented to run on a GPU. By taking advantage of all its processing power a huge performance increase, compared to its CPU-based counterpart, could be achieved. For several years efforts have been made to harness this computing power for applications other than computer graphics. Software tools for the simulation of space debris are among those that could profit from embracing parallelism. With recently emerged software development tools such as OpenCL it is possible to transfer the new algorithms used in the visualization outside the field of computer graphics and implement them, for example, into the space debris simulation environment. This way they can make use of parallel hardware such as GPUs and Multi-Core-CPUs for faster computation. In this paper the visualization software will be introduced, including a comparison between the serial and the parallel method of orbit propagation. Ways of how to use the benefits of the latter method for space debris simulation will be discussed. An introduction of OpenCL will be given as well as an exemplary algorithm from the field of space debris simulation.

Force fields and scoring functions for carbohydrate simulation.

PubMed

Xiong, Xiuming; Chen, Zhaoqiang; Cossins, Benjamin P; Xu, Zhijian; Shao, Qiang; Ding, Kai; Zhu, Weiliang; Shi, Jiye

2015-01-12

Carbohydrate dynamics plays a vital role in many biological processes, but we are not currently able to probe this with experimental approaches. The highly flexible nature of carbohydrate structures differs in many aspects from other biomolecules, posing significant challenges for studies employing computational simulation. Over past decades, computational study of carbohydrates has been focused on the development of structure prediction methods, force field optimization, molecular dynamics simulation, and scoring functions for carbohydrate-protein interactions. Advances in carbohydrate force fields and scoring functions can be largely attributed to enhanced computational algorithms, application of quantum mechanics, and the increasing number of experimental structures determined by X-ray and NMR techniques. The conformational analysis of carbohydrates is challengeable and has gone into intensive study in elucidating the anomeric, the exo-anomeric, and the gauche effects. Here, we review the issues associated with carbohydrate force fields and scoring functions, which will have a broad application in the field of carbohydrate-based drug design. Copyright © 2014 Elsevier Ltd. All rights reserved.

Computer modeling and simulation of human movement. Applications in sport and rehabilitation.

PubMed

Neptune, R R

2000-05-01

Computer modeling and simulation of human movement plays an increasingly important role in sport and rehabilitation, with applications ranging from sport equipment design to understanding pathologic gait. The complex dynamic interactions within the musculoskeletal and neuromuscular systems make analyzing human movement with existing experimental techniques difficult but computer modeling and simulation allows for the identification of these complex interactions and causal relationships between input and output variables. This article provides an overview of computer modeling and simulation and presents an example application in the field of rehabilitation.

Computational Aerodynamic Simulations of a 1484 ft/sec Tip Speed Quiet High-Speed Fan System Model for Acoustic Methods Assessment and Development

NASA Technical Reports Server (NTRS)

Tweedt, Daniel L.

2014-01-01

Computational Aerodynamic simulations of a 1484 ft/sec tip speed quiet high-speed fan system were performed at five different operating points on the fan operating line, in order to provide detailed internal flow field information for use with fan acoustic prediction methods presently being developed, assessed and validated. The fan system is a sub-scale, low-noise research fan/nacelle model that has undergone experimental testing in the 9- by 15-foot Low Speed Wind Tunnel at the NASA Glenn Research Center. Details of the fan geometry, the computational fluid dynamics methods, the computational grids, and various computational parameters relevant to the numerical simulations are discussed. Flow field results for three of the five operating points simulated are presented in order to provide a representative look at the computed solutions. Each of the five fan aerodynamic simulations involved the entire fan system, which includes a core duct and a bypass duct that merge upstream of the fan system nozzle. As a result, only fan rotational speed and the system bypass ratio, set by means of a translating nozzle plug, were adjusted in order to set the fan operating point, leading to operating points that lie on a fan operating line and making mass flow rate a fully dependent parameter. The resulting mass flow rates are in good agreement with measurement values. Computed blade row flow fields at all fan operating points are, in general, aerodynamically healthy. Rotor blade and fan exit guide vane flow characteristics are good, including incidence and deviation angles, chordwise static pressure distributions, blade surface boundary layers, secondary flow structures, and blade wakes. Examination of the computed flow fields reveals no excessive or critical boundary layer separations or related secondary-flow problems, with the exception of the hub boundary layer at the core duct entrance. At that location a significant flow separation is present. The region of local flow recirculation extends through a mixing plane, however, which for the particular mixing-plane model used is now known to exaggerate the recirculation. In any case, the flow separation has relatively little impact on the computed rotor and FEGV flow fields.

Automated inverse computer modeling of borehole flow data in heterogeneous aquifers

NASA Astrophysics Data System (ADS)

Sawdey, J. R.; Reeve, A. S.

2012-09-01

A computer model has been developed to simulate borehole flow in heterogeneous aquifers where the vertical distribution of permeability may vary significantly. In crystalline fractured aquifers, flow into or out of a borehole occurs at discrete locations of fracture intersection. Under these circumstances, flow simulations are defined by independent variables of transmissivity and far-field heads for each flow contributing fracture intersecting the borehole. The computer program, ADUCK (A Downhole Underwater Computational Kit), was developed to automatically calibrate model simulations to collected flowmeter data providing an inverse solution to fracture transmissivity and far-field head. ADUCK has been tested in variable borehole flow scenarios, and converges to reasonable solutions in each scenario. The computer program has been created using open-source software to make the ADUCK model widely available to anyone who could benefit from its utility.

MINIVER: Miniature version of real/ideal gas aero-heating and ablation computer program

NASA Technical Reports Server (NTRS)

Hendler, D. R.

1976-01-01

Computer code is used to determine heat transfer multiplication factors, special flow field simulation techniques, different heat transfer methods, different transition criteria, crossflow simulation, and more efficient thin skin thickness optimization procedure.

Assessment of CFD Estimation of Aerodynamic Characteristics of Basic Reusable Rocket Configurations

NASA Astrophysics Data System (ADS)

Fujimoto, Keiichiro; Fujii, Kozo

Flow-fields around the basic SSTO-rocket configurations are numerically simulated by the Reynolds-averaged Navier-Stokes (RANS) computations. Simulations of the Apollo-like configuration is first carried out, where the results are compared with NASA experiments and the prediction ability of the RANS simulation is discussed. The angle of attack of the freestream ranges from 0° to 180° and the freestream Mach number ranges from 0.7 to 2.0. Computed aerodynamic coefficients for the Apollo-like configuration agree well with the experiments under a wide range of flow conditions. The flow simulations around the slender Apollo-type configuration are carried out next and the results are compared with the experiments. Computed aerodynamic coefficients also agree well with the experiments. Flow-fields are dominated by the three-dimensional massively separated flow, which should be captured for accurate aerodynamic prediction. Grid refinement effects on the computed aerodynamic coefficients are investigated comprehensively.

Advances in free-energy-based simulations of protein folding and ligand binding.

PubMed

Perez, Alberto; Morrone, Joseph A; Simmerling, Carlos; Dill, Ken A

2016-02-01

Free-energy-based simulations are increasingly providing the narratives about the structures, dynamics and biological mechanisms that constitute the fabric of protein science. Here, we review two recent successes. It is becoming practical: first, to fold small proteins with free-energy methods without knowing substructures and second, to compute ligand-protein binding affinities, not just their binding poses. Over the past 40 years, the timescales that can be simulated by atomistic MD are doubling every 1.3 years--which is faster than Moore's law. Thus, these advances are not simply due to the availability of faster computers. Force fields, solvation models and simulation methodology have kept pace with computing advancements, and are now quite good. At the tip of the spear recently are GPU-based computing, improved fast-solvation methods, continued advances in force fields, and conformational sampling methods that harness external information. Copyright © 2015 Elsevier Ltd. All rights reserved.

One-step fabrication of nanostructure-covered microstructures using selective aluminum anodization based on non-uniform electric field

NASA Astrophysics Data System (ADS)

Park, Yong Min; Kim, Byeong Hee; Seo, Young Ho

2016-06-01

This paper presents a selective aluminum anodization technique for the fabrication of microstructures covered by nanoscale dome structures. It is possible to fabricate bulging microstructures, utilizing the different growth rates of anodic aluminum oxide in non-uniform electric fields, because the growth rate of anodic aluminum oxide depends on the intensity of electric field, or current density. After anodizing under a non-uniform electric field, bulging microstructures covered by nanostructures were fabricated by removing the residual aluminum layer. The non-uniform electric field induced by insulative micropatterns was estimated by computational simulations and verified experimentally. Utilizing computational simulations, the intensity profile of the electric field was calculated according to the ratio of height and width of the insulative micropatterns. To compare computational simulation results and experimental results, insulative micropatterns were fabricated using SU-8 photoresist. The results verified that the shape of the bottom topology of anodic alumina was strongly dependent on the intensity profile of the applied electric field, or current density. The one-step fabrication of nanostructure-covered microstructures can be applied to various fields, such as nano-biochip and nano-optics, owing to its simplicity and cost effectiveness.

Enhancing Tele-robotics with Immersive Virtual Reality

DTIC Science & Technology

2017-11-03

graduate and undergraduate students within the Digital Gaming and Simulation, Computer Science, and psychology programs have actively collaborated...investigates the use of artificial intelligence and visual computing. Numerous fields across the human-computer interaction and gaming research areas...invested in digital gaming and simulation to cognitively stimulate humans by computers, forming a $10.5B industry [1]. On the other hand, cognitive

Computer simulation of the linear and nonlinear optical susceptibilities of p-nitroaniline in cyclohexane, 1,4-dioxane, and tetrahydrofuran in quadrupolar approximation. II. Local field effects and optical susceptibilitities.

PubMed

Reis, H; Papadopoulos, M G; Grzybowski, A

2006-09-21

This is the second part of a study to elucidate the local field effects on the nonlinear optical properties of p-nitroaniline (pNA) in three solvents of different multipolar character, that is, cyclohexane (CH), 1,4-dioxane (DI), and tetrahydrofuran (THF), employing a discrete description of the solutions. By the use of liquid structure information from molecular dynamics simulations and molecular properties computed by high-level ab initio methods, the local field and local field gradients on p-nitroaniline and the solvent molecules are computed in quadrupolar approximation. To validate the simulations and the induction model, static and dynamic (non)linear properties of the pure solvents are also computed. With the exception of the static dielectric constant of pure THF, a good agreement between computed and experimental refractive indices, dielectric constants, and third harmonic generation signals is obtained for the solvents. For the solutions, it is found that multipole moments up to two orders higher than quadrupole have a negligible influence on the local fields on pNA, if a simple distribution model is employed for the electric properties of pNA. Quadrupole effects are found to be nonnegligible in all three solvents but are especially pronounced in the 1,4-dioxane solvent, in which the local fields are similar to those in THF, although the dielectric constant of DI is 2.2 and that of the simulated THF is 5.4. The electric-field-induced second harmonic generation (EFISH) signal and the hyper-Rayleigh scattering signal of pNA in the solutions computed with the local field are in good to fair agreement with available experimental results. This confirms the effect of the "dioxane anomaly" also on nonlinear optical properties. Predictions based on an ellipsoidal Onsager model as applied by experimentalists are in very good agreement with the discrete model predictions. This is in contrast to a recent discrete reaction field calculation of pNA in 1,4-dioxane, which found that the predicted first hyperpolarizability of pNA deviated strongly from the predictions obtained using Onsager-Lorentz local field factors.

Petascale self-consistent electromagnetic computations using scalable and accurate algorithms for complex structures

NASA Astrophysics Data System (ADS)

Cary, John R.; Abell, D.; Amundson, J.; Bruhwiler, D. L.; Busby, R.; Carlsson, J. A.; Dimitrov, D. A.; Kashdan, E.; Messmer, P.; Nieter, C.; Smithe, D. N.; Spentzouris, P.; Stoltz, P.; Trines, R. M.; Wang, H.; Werner, G. R.

2006-09-01

As the size and cost of particle accelerators escalate, high-performance computing plays an increasingly important role; optimization through accurate, detailed computermodeling increases performance and reduces costs. But consequently, computer simulations face enormous challenges. Early approximation methods, such as expansions in distance from the design orbit, were unable to supply detailed accurate results, such as in the computation of wake fields in complex cavities. Since the advent of message-passing supercomputers with thousands of processors, earlier approximations are no longer necessary, and it is now possible to compute wake fields, the effects of dampers, and self-consistent dynamics in cavities accurately. In this environment, the focus has shifted towards the development and implementation of algorithms that scale to large numbers of processors. So-called charge-conserving algorithms evolve the electromagnetic fields without the need for any global solves (which are difficult to scale up to many processors). Using cut-cell (or embedded) boundaries, these algorithms can simulate the fields in complex accelerator cavities with curved walls. New implicit algorithms, which are stable for any time-step, conserve charge as well, allowing faster simulation of structures with details small compared to the characteristic wavelength. These algorithmic and computational advances have been implemented in the VORPAL7 Framework, a flexible, object-oriented, massively parallel computational application that allows run-time assembly of algorithms and objects, thus composing an application on the fly.

Frontiers in the Teaching of Physiology. Computer Literacy and Simulation.

ERIC Educational Resources Information Center

Tidball, Charles S., Ed.; Shelesnyak, M. C., Ed.

Provided is a collection of papers on computer literacy and simulation originally published in The Physiology Teacher, supplemented by additional papers and a glossary of terms relevant to the field. The 12 papers are presented in five sections. An affirmation of conventional physiology laboratory exercises, coping with computer terminology, and…

The change in critical technologies for computational physics

NASA Technical Reports Server (NTRS)

Watson, Val

1990-01-01

It is noted that the types of technology required for computational physics are changing as the field matures. Emphasis has shifted from computer technology to algorithm technology and, finally, to visual analysis technology as areas of critical research for this field. High-performance graphical workstations tied to a supercommunicator with high-speed communications along with the development of especially tailored visualization software has enabled analysis of highly complex fluid-dynamics simulations. Particular reference is made here to the development of visual analysis tools at NASA's Numerical Aerodynamics Simulation Facility. The next technology which this field requires is one that would eliminate visual clutter by extracting key features of simulations of physics and technology in order to create displays that clearly portray these key features. Research in the tuning of visual displays to human cognitive abilities is proposed. The immediate transfer of technology to all levels of computers, specifically the inclusion of visualization primitives in basic software developments for all work stations and PCs, is recommended.

A spectral approach for discrete dislocation dynamics simulations of nanoindentation

NASA Astrophysics Data System (ADS)

Bertin, Nicolas; Glavas, Vedran; Datta, Dibakar; Cai, Wei

2018-07-01

We present a spectral approach to perform nanoindentation simulations using three-dimensional nodal discrete dislocation dynamics. The method relies on a two step approach. First, the contact problem between an indenter of arbitrary shape and an isotropic elastic half-space is solved using a spectral iterative algorithm, and the contact pressure is fully determined on the half-space surface. The contact pressure is then used as a boundary condition of the spectral solver to determine the resulting stress field produced in the simulation volume. In both stages, the mechanical fields are decomposed into Fourier modes and are efficiently computed using fast Fourier transforms. To further improve the computational efficiency, the method is coupled with a subcycling integrator and a special approach is devised to approximate the displacement field associated with surface steps. As a benchmark, the method is used to compute the response of an elastic half-space using different types of indenter. An example of a dislocation dynamics nanoindentation simulation with complex initial microstructure is presented.

Computer simulation of space charge

NASA Astrophysics Data System (ADS)

Yu, K. W.; Chung, W. K.; Mak, S. S.

1991-05-01

Using the particle-mesh (PM) method, a one-dimensional simulation of the well-known Langmuir-Child's law is performed on an INTEL 80386-based personal computer system. The program is coded in turbo basic (trademark of Borland International, Inc.). The numerical results obtained were in excellent agreement with theoretical predictions and the computational time required is quite modest. This simulation exercise demonstrates that some simple computer simulation using particles may be implemented successfully on PC's that are available today, and hopefully this will provide the necessary incentives for newcomers to the field who wish to acquire a flavor of the elementary aspects of the practice.

Coupled circuit numerical analysis of eddy currents in an open MRI system.

PubMed

Akram, Md Shahadat Hossain; Terada, Yasuhiko; Keiichiro, Ishi; Kose, Katsumi

2014-08-01

We performed a new coupled circuit numerical simulation of eddy currents in an open compact magnetic resonance imaging (MRI) system. Following the coupled circuit approach, the conducting structures were divided into subdomains along the length (or width) and the thickness, and by implementing coupled circuit concepts we have simulated transient responses of eddy currents for subdomains in different locations. We implemented the Eigen matrix technique to solve the network of coupled differential equations to speed up our simulation program. On the other hand, to compute the coupling relations between the biplanar gradient coil and any other conducting structure, we implemented the solid angle form of Ampere's law. We have also calculated the solid angle for three dimensions to compute inductive couplings in any subdomain of the conducting structures. Details of the temporal and spatial distribution of the eddy currents were then implemented in the secondary magnetic field calculation by the Biot-Savart law. In a desktop computer (Programming platform: Wolfram Mathematica 8.0®, Processor: Intel(R) Core(TM)2 Duo E7500 @ 2.93GHz; OS: Windows 7 Professional; Memory (RAM): 4.00GB), it took less than 3min to simulate the entire calculation of eddy currents and fields, and approximately 6min for X-gradient coil. The results are given in the time-space domain for both the direct and the cross-terms of the eddy current magnetic fields generated by the Z-gradient coil. We have also conducted free induction decay (FID) experiments of eddy fields using a nuclear magnetic resonance (NMR) probe to verify our simulation results. The simulation results were found to be in good agreement with the experimental results. In this study we have also conducted simulations for transient and spatial responses of secondary magnetic field induced by X-gradient coil. Our approach is fast and has much less computational complexity than the conventional electromagnetic numerical simulation methods. Copyright © 2014 Elsevier Inc. All rights reserved.

'I didn't see that coming': simulated visual fields and driving hazard perception test performance.

PubMed

Glen, Fiona C; Smith, Nicholas D; Jones, Lee; Crabb, David P

2016-09-01

Evidence is limited regarding specific types of visual field loss associated with unsafe driving. We use novel gaze-contingent software to examine the effect of simulated visual field loss on computer-based driving hazard detection with the specific aim of testing the impact of scotomata located to the right and left of fixation. The 'hazard perception test' is a component of the UK driving licence examination, which measures speed of detecting 15 different hazards in a series of real-life driving films. We have developed a novel eye-tracking and computer set up capable of generating a realistic gaze-contingent scotoma simulation (GazeSS) overlaid on film content. Thirty drivers with healthy vision completed three versions of the hazard perception test in a repeated measures experiment. In two versions, GazeSS simulated a scotoma in the binocular field of view to the left or right of fixation. A third version was unmodified to establish baseline performance. Participants' mean baseline hazard perception test score was 51 ± 7 (out of 75). This reduced to 46 ± 9 and 46 ± 11 when completing the task with a binocular visual field defect located to the left and right of fixation, respectively. While the main effect of simulated visual field loss on performance was statistically significant (p = 0.007), there were no average differences in the experimental conditions where a scotoma was located in the binocular visual field to the right or left of fixation. Simulated visual field loss impairs driving hazard detection on a computer-based test. There was no statistically significant difference in average performance when the simulated scotoma was located to the right or left of fixation of the binocular visual field, but certain types of hazard caused more difficulties than others. © 2016 Optometry Australia.

Possible 6-qubit NMR quantum computer device material; simulator of the NMR line width

NASA Astrophysics Data System (ADS)

Hashi, K.; Kitazawa, H.; Shimizu, T.; Goto, A.; Eguchi, S.; Ohki, S.

2002-12-01

For an NMR quantum computer, splitting of an NMR spectrum must be larger than a line width. In order to find a best device material for a solid-state NMR quantum computer, we have made a simulation program to calculate the NMR line width due to the nuclear dipole field by the 2nd moment method. The program utilizes the lattice information prepared by commercial software to draw a crystal structure. By applying this program, we can estimate the NMR line width due to the nuclear dipole field without measurements and find a candidate material for a 6-qubit solid-state NMR quantum computer device.

Computer simulation and experimental self-assembly of irradiated glycine amino acid under magnetic fields: Its possible significance in prebiotic chemistry.

PubMed

Heredia, Alejandro; Colín-García, María; Puig, Teresa Pi I; Alba-Aldave, Leticia; Meléndez, Adriana; Cruz-Castañeda, Jorge A; Basiuk, Vladimir A; Ramos-Bernal, Sergio; Mendoza, Alicia Negrón

2017-12-01

Ionizing radiation may have played a relevant role in chemical reactions for prebiotic biomolecule formation on ancient Earth. Environmental conditions such as the presence of water and magnetic fields were possibly relevant in the formation of organic compounds such as amino acids. ATR-FTIR, Raman, EPR and X-ray spectroscopies provide valuable information about molecular organization of different glycine polymorphs under static magnetic fields. γ-glycine polymorph formation increases in irradiated samples interacting with static magnetic fields. The increase in γ-glycine polymorph agrees with the computer simulations. The AM1 semi-empirical simulations show a change in the catalyst behavior and dipole moment values in α and γ-glycine interaction with the static magnetic field. The simulated crystal lattice energy in α-glycine is also affected by the free radicals under the magnetic field, which decreases its stability. Therefore, solid α and γ-glycine containing free radicals under static magnetic fields might have affected the prebiotic scenario on ancient Earth by causing the oligomerization of glycine in prebiotic reactions. Copyright © 2017 Elsevier B.V. All rights reserved.

GPU-accelerated computing for Lagrangian coherent structures of multi-body gravitational regimes

NASA Astrophysics Data System (ADS)

Lin, Mingpei; Xu, Ming; Fu, Xiaoyu

2017-04-01

Based on a well-established theoretical foundation, Lagrangian Coherent Structures (LCSs) have elicited widespread research on the intrinsic structures of dynamical systems in many fields, including the field of astrodynamics. Although the application of LCSs in dynamical problems seems straightforward theoretically, its associated computational cost is prohibitive. We propose a block decomposition algorithm developed on Compute Unified Device Architecture (CUDA) platform for the computation of the LCSs of multi-body gravitational regimes. In order to take advantage of GPU's outstanding computing properties, such as Shared Memory, Constant Memory, and Zero-Copy, the algorithm utilizes a block decomposition strategy to facilitate computation of finite-time Lyapunov exponent (FTLE) fields of arbitrary size and timespan. Simulation results demonstrate that this GPU-based algorithm can satisfy double-precision accuracy requirements and greatly decrease the time needed to calculate final results, increasing speed by approximately 13 times. Additionally, this algorithm can be generalized to various large-scale computing problems, such as particle filters, constellation design, and Monte-Carlo simulation.

Advanced ballistic range technology

NASA Technical Reports Server (NTRS)

Yates, Leslie A.

1993-01-01

Optical images, such as experimental interferograms, schlieren, and shadowgraphs, are routinely used to identify and locate features in experimental flow fields and for validating computational fluid dynamics (CFD) codes. Interferograms can also be used for comparing experimental and computed integrated densities. By constructing these optical images from flow-field simulations, one-to-one comparisons of computation and experiment are possible. During the period from February 1, 1992, to November 30, 1992, work has continued on the development of CISS (Constructed Interferograms, Schlieren, and Shadowgraphs), a code that constructs images from ideal- and real-gas flow-field simulations. In addition, research connected with the automated film-reading system and the proposed reactivation of the radiation facility has continued.

Molecular simulations of self-assembling bio-inspired supramolecular systems and their connection to experiments

PubMed Central

Patmanidis, Ilias

2018-01-01

In bionanotechnology, the field of creating functional materials consisting of bio-inspired molecules, the function and shape of a nanostructure only appear through the assembly of many small molecules together. The large number of building blocks required to define a nanostructure combined with the many degrees of freedom in packing small molecules has long precluded molecular simulations, but recent advances in computational hardware as well as software have made classical simulations available to this strongly expanding field. Here, we review the state of the art in simulations of self-assembling bio-inspired supramolecular systems. We will first discuss progress in force fields, simulation protocols and enhanced sampling techniques using recent examples. Secondly, we will focus on efforts to enable the comparison of experimentally accessible observables and computational results. Experimental quantities that can be measured by microscopy, spectroscopy and scattering can be linked to simulation output either directly or indirectly, via quantum mechanical or semi-empirical techniques. Overall, we aim to provide an overview of the various computational approaches to understand not only the molecular architecture of nanostructures, but also the mechanism of their formation. PMID:29688238

Computational Aerodynamic Simulations of an 840 ft/sec Tip Speed Advanced Ducted Propulsor Fan System Model for Acoustic Methods Assessment and Development

NASA Technical Reports Server (NTRS)

Tweedt, Daniel L.

2014-01-01

Computational Aerodynamic simulations of an 840 ft/sec tip speed, Advanced Ducted Propulsor fan system were performed at five different operating points on the fan operating line, in order to provide detailed internal flow field information for use with fan acoustic prediction methods presently being developed, assessed and validated. The fan system is a sub-scale, lownoise research fan/nacelle model that has undergone extensive experimental testing in the 9- by 15- foot Low Speed Wind Tunnel at the NASA Glenn Research Center, resulting in quality, detailed aerodynamic and acoustic measurement data. Details of the fan geometry, the computational fluid dynamics methods, the computational grids, and various computational parameters relevant to the numerical simulations are discussed. Flow field results for three of the five operating conditions simulated are presented in order to provide a representative look at the computed solutions. Each of the five fan aerodynamic simulations involved the entire fan system, excluding a long core duct section downstream of the core inlet guide vane. As a result, only fan rotational speed and system bypass ratio, set by specifying static pressure downstream of the core inlet guide vane row, were adjusted in order to set the fan operating point, leading to operating points that lie on a fan operating line and making mass flow rate a fully dependent parameter. The resulting mass flow rates are in good agreement with measurement values. The computed blade row flow fields for all five fan operating points are, in general, aerodynamically healthy. Rotor blade and fan exit guide vane flow characteristics are good, including incidence and deviation angles, chordwise static pressure distributions, blade surface boundary layers, secondary flow structures, and blade wakes. Examination of the computed flow fields reveals no excessive boundary layer separations or related secondary-flow problems. A few spanwise comparisons between computational and measurement data in the bypass duct show that they are in good agreement, thus providing a partial validation of the computational results.

A case study of the Weather Research and Forecasting model applied to the Joint Urban 2003 tracer field experiment. Part 2: Gas tracer dispersion

DOE PAGES

Nelson, Matthew A.; Brown, Michael J.; Halverson, Scot A.; ...

2016-07-28

Here, the Quick Urban & Industrial Complex (QUIC) atmospheric transport, and dispersion modelling, system was evaluated against the Joint Urban 2003 tracer-gas measurements. This was done using the wind and turbulence fields computed by the Weather Research and Forecasting (WRF) model. We compare the simulated and observed plume transport when using WRF-model-simulated wind fields, and local on-site wind measurements. Degradation of the WRF-model-based plume simulations was cased by errors in the simulated wind direction, and limitations in reproducing the small-scale wind-field variability. We explore two methods for importing turbulence from the WRF model simulations into the QUIC system. The firstmore » method uses parametrized turbulence profiles computed from WRF-model-computed boundary-layer similarity parameters; and the second method directly imports turbulent kinetic energy from the WRF model. Using the WRF model’s Mellor-Yamada-Janjic boundary-layer scheme, the parametrized turbulence profiles and the direct import of turbulent kinetic energy were found to overpredict and underpredict the observed turbulence quantities, respectively. Near-source building effects were found to propagate several km downwind. These building effects and the temporal/spatial variations in the observed wind field were often found to have a stronger influence over the lateral and vertical plume spread than the intensity of turbulence. Correcting the WRF model wind directions using a single observational location improved the performance of the WRF-model-based simulations, but using the spatially-varying flow fields generated from multiple observation profiles generally provided the best performance.« less

A case study of the Weather Research and Forecasting model applied to the Joint Urban 2003 tracer field experiment. Part 2: Gas tracer dispersion

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

Nelson, Matthew A.; Brown, Michael J.; Halverson, Scot A.

Here, the Quick Urban & Industrial Complex (QUIC) atmospheric transport, and dispersion modelling, system was evaluated against the Joint Urban 2003 tracer-gas measurements. This was done using the wind and turbulence fields computed by the Weather Research and Forecasting (WRF) model. We compare the simulated and observed plume transport when using WRF-model-simulated wind fields, and local on-site wind measurements. Degradation of the WRF-model-based plume simulations was cased by errors in the simulated wind direction, and limitations in reproducing the small-scale wind-field variability. We explore two methods for importing turbulence from the WRF model simulations into the QUIC system. The firstmore » method uses parametrized turbulence profiles computed from WRF-model-computed boundary-layer similarity parameters; and the second method directly imports turbulent kinetic energy from the WRF model. Using the WRF model’s Mellor-Yamada-Janjic boundary-layer scheme, the parametrized turbulence profiles and the direct import of turbulent kinetic energy were found to overpredict and underpredict the observed turbulence quantities, respectively. Near-source building effects were found to propagate several km downwind. These building effects and the temporal/spatial variations in the observed wind field were often found to have a stronger influence over the lateral and vertical plume spread than the intensity of turbulence. Correcting the WRF model wind directions using a single observational location improved the performance of the WRF-model-based simulations, but using the spatially-varying flow fields generated from multiple observation profiles generally provided the best performance.« less

Large Eddy Simulation in the Computation of Jet Noise

NASA Technical Reports Server (NTRS)

Mankbadi, R. R.; Goldstein, M. E.; Povinelli, L. A.; Hayder, M. E.; Turkel, E.

1999-01-01

Noise can be predicted by solving Full (time-dependent) Compressible Navier-Stokes Equation (FCNSE) with computational domain. The fluctuating near field of the jet produces propagating pressure waves that produce far-field sound. The fluctuating flow field as a function of time is needed in order to calculate sound from first principles. Noise can be predicted by solving the full, time-dependent, compressible Navier-Stokes equations with the computational domain extended to far field - but this is not feasible as indicated above. At high Reynolds number of technological interest turbulence has large range of scales. Direct numerical simulations (DNS) can not capture the small scales of turbulence. The large scales are more efficient than the small scales in radiating sound. The emphasize is thus on calculating sound radiated by large scales.

Modeling aspects of human memory for scientific study.

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

Caudell, Thomas P.; Watson, Patrick; McDaniel, Mark A.

Working with leading experts in the field of cognitive neuroscience and computational intelligence, SNL has developed a computational architecture that represents neurocognitive mechanisms associated with how humans remember experiences in their past. The architecture represents how knowledge is organized and updated through information from individual experiences (episodes) via the cortical-hippocampal declarative memory system. We compared the simulated behavioral characteristics with those of humans measured under well established experimental standards, controlling for unmodeled aspects of human processing, such as perception. We used this knowledge to create robust simulations of & human memory behaviors that should help move the scientific community closermore » to understanding how humans remember information. These behaviors were experimentally validated against actual human subjects, which was published. An important outcome of the validation process will be the joining of specific experimental testing procedures from the field of neuroscience with computational representations from the field of cognitive modeling and simulation.« less

Study of Wind Effects on Unique Buildings

NASA Astrophysics Data System (ADS)

Olenkov, V.; Puzyrev, P.

2017-11-01

The article deals with a numerical simulation of wind effects on the building of the Church of the Intercession of the Holy Virgin in the village Bulzi of the Chelyabinsk region. We presented a calculation algorithm and obtained pressure fields, velocity fields and the fields of kinetic energy of a wind stream, as well as streamlines. Computational fluid dynamic (CFD) evolved three decades ago at the interfaces of calculus mathematics and theoretical hydromechanics and has become a separate branch of science the subject of which is a numerical simulation of different fluid and gas flows as well as the solution of arising problems with the help of methods that involve computer systems. This scientific field which is of a great practical value is intensively developing. The increase in CFD-calculations is caused by the improvement of computer technologies, creation of multipurpose easy-to-use CFD-packagers that are available to a wide group of researchers and cope with various tasks. Such programs are not only competitive in comparison with physical experiments but sometimes they provide the only opportunity to answer the research questions. The following advantages of computer simulation can be pointed out: a) Reduction in time spent on design and development of a model in comparison with a real experiment (variation of boundary conditions). b) Numerical experiment allows for the simulation of conditions that are not reproducible with environmental tests (use of ideal gas as environment). c) Use of computational gas dynamics methods provides a researcher with a complete and ample information that is necessary to fully describe different processes of the experiment. d) Economic efficiency of computer calculations is more attractive than an experiment. e) Possibility to modify a computational model which ensures efficient timing (change of the sizes of wall layer cells in accordance with the chosen turbulence model).

Collaborative Learning with Screen-Based Simulation in Health Care Education: An Empirical Study of Collaborative Patterns and Proficiency Development

ERIC Educational Resources Information Center

Hall, L. O.; Soderstrom, T.; Ahlqvist, J.; Nilsson, T.

2011-01-01

This article is about collaborative learning with educational computer-assisted simulation (ECAS) in health care education. Previous research on training with a radiological virtual reality simulator has indicated positive effects on learning when compared to a more conventional alternative. Drawing upon the field of Computer-Supported…

Simulation and analysis of a geopotential research mission

NASA Technical Reports Server (NTRS)

Schutz, B. E.

1987-01-01

Computer simulations were performed for a Geopotential Research Mission (GRM) to enable the study of the gravitational sensitivity of the range rate measurements between the two satellites and to provide a set of simulated measurements to assist in the evaluation of techniques developed for the determination of the gravity field. The simulations were conducted with two satellites in near circular, frozen orbits at 160 km altitudes separated by 300 km. High precision numerical integration of the polar orbits were used with a gravitational field complete to degree and order 360. The set of simulated data for a mission duration of about 32 days was generated on a Cray X-MP computer. The results presented cover the most recent simulation, S8703, and includes a summary of the numerical integration of the simulated trajectories, a summary of the requirements to compute nominal reference trajectories to meet the initial orbit determination requirements for the recovery of the geopotential, an analysis of the nature of the one way integrated Doppler measurements associated with the simulation, and a discussion of the data set to be made available.

Optimal simulations of ultrasonic fields produced by large thermal therapy arrays using the angular spectrum approach

PubMed Central

Zeng, Xiaozheng; McGough, Robert J.

2009-01-01

The angular spectrum approach is evaluated for the simulation of focused ultrasound fields produced by large thermal therapy arrays. For an input pressure or normal particle velocity distribution in a plane, the angular spectrum approach rapidly computes the output pressure field in a three dimensional volume. To determine the optimal combination of simulation parameters for angular spectrum calculations, the effect of the size, location, and the numerical accuracy of the input plane on the computed output pressure is evaluated. Simulation results demonstrate that angular spectrum calculations performed with an input pressure plane are more accurate than calculations with an input velocity plane. Results also indicate that when the input pressure plane is slightly larger than the array aperture and is located approximately one wavelength from the array, angular spectrum simulations have very small numerical errors for two dimensional planar arrays. Furthermore, the root mean squared error from angular spectrum simulations asymptotically approaches a nonzero lower limit as the error in the input plane decreases. Overall, the angular spectrum approach is an accurate and robust method for thermal therapy simulations of large ultrasound phased arrays when the input pressure plane is computed with the fast nearfield method and an optimal combination of input parameters. PMID:19425640

Simulating electric field interactions with polar molecules using spectroscopic databases

NASA Astrophysics Data System (ADS)

Owens, Alec; Zak, Emil J.; Chubb, Katy L.; Yurchenko, Sergei N.; Tennyson, Jonathan; Yachmenev, Andrey

2017-03-01

Ro-vibrational Stark-associated phenomena of small polyatomic molecules are modelled using extensive spectroscopic data generated as part of the ExoMol project. The external field Hamiltonian is built from the computed ro-vibrational line list of the molecule in question. The Hamiltonian we propose is general and suitable for any polar molecule in the presence of an electric field. By exploiting precomputed data, the often prohibitively expensive computations associated with high accuracy simulations of molecule-field interactions are avoided. Applications to strong terahertz field-induced ro-vibrational dynamics of PH3 and NH3, and spontaneous emission data for optoelectrical Sisyphus cooling of H2CO and CH3Cl are discussed.

Application research of computational mass-transfer differential equation in MBR concentration field simulation.

PubMed

Li, Chunqing; Tie, Xiaobo; Liang, Kai; Ji, Chanjuan

2016-01-01

After conducting the intensive research on the distribution of fluid's velocity and biochemical reactions in the membrane bioreactor (MBR), this paper introduces the use of the mass-transfer differential equation to simulate the distribution of the chemical oxygen demand (COD) concentration in MBR membrane pool. The solutions are as follows: first, use computational fluid dynamics to establish a flow control equation model of the fluid in MBR membrane pool; second, calculate this model by adopting direct numerical simulation to get the velocity field of the fluid in membrane pool; third, combine the data of velocity field to establish mass-transfer differential equation model for the concentration field in MBR membrane pool, and use Seidel iteration method to solve the equation model; last but not least, substitute the real factory data into the velocity and concentration field model to calculate simulation results, and use visualization software Tecplot to display the results. Finally by analyzing the nephogram of COD concentration distribution, it can be found that the simulation result conforms the distribution rule of the COD's concentration in real membrane pool, and the mass-transfer phenomenon can be affected by the velocity field of the fluid in membrane pool. The simulation results of this paper have certain reference value for the design optimization of the real MBR system.

Railroads and the Environment : Estimation of Fuel Consumption in Rail Transportation : Volume 3. Comparison of Computer Simulations with Field Measurements

DOT National Transportation Integrated Search

1978-09-01

This report documents comparisons between extensive rail freight service measurements (previously presented in Volume II) and simulations of the same operations using a sophisticated train performance calculator computer program. The comparisons cove...

Validation of radiative transfer computation with Monte Carlo method for ultra-relativistic background flow

NASA Astrophysics Data System (ADS)

Ishii, Ayako; Ohnishi, Naofumi; Nagakura, Hiroki; Ito, Hirotaka; Yamada, Shoichi

2017-11-01

We developed a three-dimensional radiative transfer code for an ultra-relativistic background flow-field by using the Monte Carlo (MC) method in the context of gamma-ray burst (GRB) emission. For obtaining reliable simulation results in the coupled computation of MC radiation transport with relativistic hydrodynamics which can reproduce GRB emission, we validated radiative transfer computation in the ultra-relativistic regime and assessed the appropriate simulation conditions. The radiative transfer code was validated through two test calculations: (1) computing in different inertial frames and (2) computing in flow-fields with discontinuous and smeared shock fronts. The simulation results of the angular distribution and spectrum were compared among three different inertial frames and in good agreement with each other. If the time duration for updating the flow-field was sufficiently small to resolve a mean free path of a photon into ten steps, the results were thoroughly converged. The spectrum computed in the flow-field with a discontinuous shock front obeyed a power-law in frequency whose index was positive in the range from 1 to 10 MeV. The number of photons in the high-energy side decreased with the smeared shock front because the photons were less scattered immediately behind the shock wave due to the small electron number density. The large optical depth near the shock front was needed for obtaining high-energy photons through bulk Compton scattering. Even one-dimensional structure of the shock wave could affect the results of radiation transport computation. Although we examined the effect of the shock structure on the emitted spectrum with a large number of cells, it is hard to employ so many computational cells per dimension in multi-dimensional simulations. Therefore, a further investigation with a smaller number of cells is required for obtaining realistic high-energy photons with multi-dimensional computations.

Development of MCNPX-ESUT computer code for simulation of neutron/gamma pulse height distribution

NASA Astrophysics Data System (ADS)

Abolfazl Hosseini, Seyed; Vosoughi, Naser; Zangian, Mehdi

2015-05-01

In this paper, the development of the MCNPX-ESUT (MCNPX-Energy Engineering of Sharif University of Technology) computer code for simulation of neutron/gamma pulse height distribution is reported. Since liquid organic scintillators like NE-213 are well suited and routinely used for spectrometry in mixed neutron/gamma fields, this type of detectors is selected for simulation in the present study. The proposed algorithm for simulation includes four main steps. The first step is the modeling of the neutron/gamma particle transport and their interactions with the materials in the environment and detector volume. In the second step, the number of scintillation photons due to charged particles such as electrons, alphas, protons and carbon nuclei in the scintillator material is calculated. In the third step, the transport of scintillation photons in the scintillator and lightguide is simulated. Finally, the resolution corresponding to the experiment is considered in the last step of the simulation. Unlike the similar computer codes like SCINFUL, NRESP7 and PHRESP, the developed computer code is applicable to both neutron and gamma sources. Hence, the discrimination of neutron and gamma in the mixed fields may be performed using the MCNPX-ESUT computer code. The main feature of MCNPX-ESUT computer code is that the neutron/gamma pulse height simulation may be performed without needing any sort of post processing. In the present study, the pulse height distributions due to a monoenergetic neutron/gamma source in NE-213 detector using MCNPX-ESUT computer code is simulated. The simulated neutron pulse height distributions are validated through comparing with experimental data (Gohil et al. Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, 664 (2012) 304-309.) and the results obtained from similar computer codes like SCINFUL, NRESP7 and Geant4. The simulated gamma pulse height distribution for a 137Cs source is also compared with the experimental data.

Improved Field-Effect Transistor Equations for Computer Simulation.

ERIC Educational Resources Information Center

Kidd, Richard; Ardini, James

1979-01-01

Presents a laboratory experiment that was developed to acquaint physics students with field-effect transistor characteristics and circuits. Computer-drawn curves supplementing student laboratory exercises can be generated to provide more permanent, usable data than those taken from a curve tracer. (HM)

Adaptive quantum computation in changing environments using projective simulation

NASA Astrophysics Data System (ADS)

Tiersch, M.; Ganahl, E. J.; Briegel, H. J.

2015-08-01

Quantum information processing devices need to be robust and stable against external noise and internal imperfections to ensure correct operation. In a setting of measurement-based quantum computation, we explore how an intelligent agent endowed with a projective simulator can act as controller to adapt measurement directions to an external stray field of unknown magnitude in a fixed direction. We assess the agent’s learning behavior in static and time-varying fields and explore composition strategies in the projective simulator to improve the agent’s performance. We demonstrate the applicability by correcting for stray fields in a measurement-based algorithm for Grover’s search. Thereby, we lay out a path for adaptive controllers based on intelligent agents for quantum information tasks.

Angle-of-arrival variance of waves and rays in strong atmospheric scattering: split-step simulation results

NASA Astrophysics Data System (ADS)

Voelz, David; Wijerathna, Erandi; Xiao, Xifeng; Muschinski, Andreas

2017-09-01

The analysis of optical propagation through both deterministic and stochastic refractive-index fields may be substantially simplified if diffraction effects can be neglected. With regard to simplification, it is known that certain geometricaloptics predictions often agree well with field observations but it is not always clear why this is so. Here, a new investigation of this issue is presented involving wave optics and geometrical (ray) optics computer simulations of a beam of visible light propagating through fully turbulent, homogeneous and isotropic refractive-index fields. We compare the computationally simulated, aperture-averaged angle-of-arrival variances (for aperture diameters ranging from 0.5 to 13 Fresnel lengths) with theoretical predictions based on the Rytov theory.

Adaptive quantum computation in changing environments using projective simulation

PubMed Central

Tiersch, M.; Ganahl, E. J.; Briegel, H. J.

2015-01-01

Quantum information processing devices need to be robust and stable against external noise and internal imperfections to ensure correct operation. In a setting of measurement-based quantum computation, we explore how an intelligent agent endowed with a projective simulator can act as controller to adapt measurement directions to an external stray field of unknown magnitude in a fixed direction. We assess the agent’s learning behavior in static and time-varying fields and explore composition strategies in the projective simulator to improve the agent’s performance. We demonstrate the applicability by correcting for stray fields in a measurement-based algorithm for Grover’s search. Thereby, we lay out a path for adaptive controllers based on intelligent agents for quantum information tasks. PMID:26260263

An image-based reaction field method for electrostatic interactions in molecular dynamics simulations of aqueous solutions

NASA Astrophysics Data System (ADS)

Lin, Yuchun; Baumketner, Andrij; Deng, Shaozhong; Xu, Zhenli; Jacobs, Donald; Cai, Wei

2009-10-01

In this paper, a new solvation model is proposed for simulations of biomolecules in aqueous solutions that combines the strengths of explicit and implicit solvent representations. Solute molecules are placed in a spherical cavity filled with explicit water, thus providing microscopic detail where it is most needed. Solvent outside of the cavity is modeled as a dielectric continuum whose effect on the solute is treated through the reaction field corrections. With this explicit/implicit model, the electrostatic potential represents a solute molecule in an infinite bath of solvent, thus avoiding unphysical interactions between periodic images of the solute commonly used in the lattice-sum explicit solvent simulations. For improved computational efficiency, our model employs an accurate and efficient multiple-image charge method to compute reaction fields together with the fast multipole method for the direct Coulomb interactions. To minimize the surface effects, periodic boundary conditions are employed for nonelectrostatic interactions. The proposed model is applied to study liquid water. The effect of model parameters, which include the size of the cavity, the number of image charges used to compute reaction field, and the thickness of the buffer layer, is investigated in comparison with the particle-mesh Ewald simulations as a reference. An optimal set of parameters is obtained that allows for a faithful representation of many structural, dielectric, and dynamic properties of the simulated water, while maintaining manageable computational cost. With controlled and adjustable accuracy of the multiple-image charge representation of the reaction field, it is concluded that the employed model achieves convergence with only one image charge in the case of pure water. Future applications to pKa calculations, conformational sampling of solvated biomolecules and electrolyte solutions are briefly discussed.

Gas-liquid coexistence in a system of dipolar soft spheres.

PubMed

Jia, Ran; Braun, Heiko; Hentschke, Reinhard

2010-12-01

The existence of gas-liquid coexistence in dipolar fluids with no other contribution to attractive interaction than dipole-dipole interaction is a basic and open question in the theory of fluids. Here we compute the gas-liquid critical point in a system of dipolar soft spheres subject to an external electric field using molecular dynamics computer simulation. Tracking the critical point as the field strength is approaching zero we find the following limiting values: T(c)=0.063 and ρ(c)=0.0033 (dipole moment μ=1). These values are confirmed by independent simulation at zero field strength.

Computers in Undergraduate Science Education. Conference Proceedings.

ERIC Educational Resources Information Center

Blum, Ronald, Ed.

Six areas of computer use in undergraduate education, particularly in the fields of mathematics and physics, are discussed in these proceedings. The areas included are: the computational mode; computer graphics; the simulation mode; analog computing; computer-assisted instruction; and the current politics and management of college level computer…

Molecular dynamics simulations and applications in computational toxicology and nanotoxicology.

PubMed

Selvaraj, Chandrabose; Sakkiah, Sugunadevi; Tong, Weida; Hong, Huixiao

2018-02-01

Nanotoxicology studies toxicity of nanomaterials and has been widely applied in biomedical researches to explore toxicity of various biological systems. Investigating biological systems through in vivo and in vitro methods is expensive and time taking. Therefore, computational toxicology, a multi-discipline field that utilizes computational power and algorithms to examine toxicology of biological systems, has gained attractions to scientists. Molecular dynamics (MD) simulations of biomolecules such as proteins and DNA are popular for understanding of interactions between biological systems and chemicals in computational toxicology. In this paper, we review MD simulation methods, protocol for running MD simulations and their applications in studies of toxicity and nanotechnology. We also briefly summarize some popular software tools for execution of MD simulations. Published by Elsevier Ltd.

Today's Business Simulation Industry

ERIC Educational Resources Information Center

Summers, Gary J.

2004-01-01

New technologies are transforming the business simulation industry. The technologies come from research in computational fields of science, and they endow simulations with new capabilities and qualities. These capabilities and qualities include computerized behavioral simulations, online feedback and coaching, advanced interfaces, learning on…

Simulation of Coast Guard Vessel Traffic Service Operations by Model and Experiment

DOT National Transportation Integrated Search

1980-09-01

A technique for computer simulation of operations of U.S. Coast Guard Vessel Traffic Services is described and verified with data obtained in four field studies. Uses of the Technique are discussed and illustrated. A field experiment is described in ...

Modelling rollover behaviour of exacavator-based forest machines

Treesearch

M.W. Veal; S.E. Taylor; Robert B. Rummer

2003-01-01

This poster presentation provides results from analytical and computer simulation models of rollover behaviour of hydraulic excavators. These results are being used as input to the operator protective structure standards development process. Results from rigid body mechanics and computer simulation methods agree well with field rollover test data. These results show...

Differences in simulated fire spread over Askervein Hill using two advanced wind models and a traditional uniform wind field

Treesearch

Jason Forthofer; Bret Butler

2007-01-01

A computational fluid dynamics (CFD) model and a mass-consistent model were used to simulate winds on simulated fire spread over a simple, low hill. The results suggest that the CFD wind field could significantly change simulated fire spread compared to traditional uniform winds. The CFD fire spread case may match reality better because the winds used in the fire...

A spline-based approach for computing spatial impulse responses.

PubMed

Ellis, Michael A; Guenther, Drake; Walker, William F

2007-05-01

Computer simulations are an essential tool for the design of phased-array ultrasonic imaging systems. FIELD II, which determines the two-way temporal response of a transducer at a point in space, is the current de facto standard for ultrasound simulation tools. However, the need often arises to obtain two-way spatial responses at a single point in time, a set of dimensions for which FIELD II is not well optimized. This paper describes an analytical approach for computing the two-way, far-field, spatial impulse response from rectangular transducer elements under arbitrary excitation. The described approach determines the response as the sum of polynomial functions, making computational implementation quite straightforward. The proposed algorithm, named DELFI, was implemented as a C routine under Matlab and results were compared to those obtained under similar conditions from the well-established FIELD II program. Under the specific conditions tested here, the proposed algorithm was approximately 142 times faster than FIELD II for computing spatial sensitivity functions with similar amounts of error. For temporal sensitivity functions with similar amounts of error, the proposed algorithm was about 1.7 times slower than FIELD II using rectangular elements and 19.2 times faster than FIELD II using triangular elements. DELFI is shown to be an attractive complement to FIELD II, especially when spatial responses are needed at a specific point in time.

Data-Driven Correlation Analysis Between Observed 3D Fatigue-Crack Path and Computed Fields from High-Fidelity, Crystal-Plasticity, Finite-Element Simulations

NASA Astrophysics Data System (ADS)

Pierson, Kyle D.; Hochhalter, Jacob D.; Spear, Ashley D.

2018-05-01

Systematic correlation analysis was performed between simulated micromechanical fields in an uncracked polycrystal and the known path of an eventual fatigue-crack surface based on experimental observation. Concurrent multiscale finite-element simulation of cyclic loading was performed using a high-fidelity representation of grain structure obtained from near-field high-energy x-ray diffraction microscopy measurements. An algorithm was developed to parameterize and systematically correlate the three-dimensional (3D) micromechanical fields from simulation with the 3D fatigue-failure surface from experiment. For comparison, correlation coefficients were also computed between the micromechanical fields and hypothetical, alternative surfaces. The correlation of the fields with hypothetical surfaces was found to be consistently weaker than that with the known crack surface, suggesting that the micromechanical fields of the cyclically loaded, uncracked microstructure might provide some degree of predictiveness for microstructurally small fatigue-crack paths, although the extent of such predictiveness remains to be tested. In general, gradients of the field variables exhibit stronger correlations with crack path than the field variables themselves. Results from the data-driven approach implemented here can be leveraged in future model development for prediction of fatigue-failure surfaces (for example, to facilitate univariate feature selection required by convolution-based models).

Simulation and analysis of a geopotential research mission

NASA Technical Reports Server (NTRS)

Schutz, B. E.

1986-01-01

A computer simulation was performed for a Geopotential Research Mission (GRM) to enable study of the gravitational sensitivity of the range/rate measurement between two satellites and to provide a set of simulated measurements to assist in the evaluation of techniques developed for the determination of the gravity field. The simulation, identified as SGRM 8511, was conducted with two satellites in near circular, frozen orbits at 160 km altitude and separated by 300 km. High precision numerical integration of the polar orbits was used with a gravitational field complete to degree and order 180 coefficients and to degree 300 in orders 0 to 10. The set of simulated data for a mission duration of about 32 days was generated on a Cray X-MP computer. The characteristics of the simulation and the nature of the results are described.

Natural pixel decomposition for computational tomographic reconstruction from interferometric projection: algorithms and comparison

NASA Astrophysics Data System (ADS)

Cha, Don J.; Cha, Soyoung S.

1995-09-01

A computational tomographic technique, termed the variable grid method (VGM), has been developed for improving interferometric reconstruction of flow fields under ill-posed data conditions of restricted scanning and incomplete projection. The technique is based on natural pixel decomposition, that is, division of a field into variable grid elements. The performances of two algorithms, that is, original and revised versions, are compared to investigate the effects of the data redundancy criteria and seed element forming schemes. Tests of the VGMs are conducted through computer simulation of experiments and reconstruction of fields with a limited view angel of 90 degree(s). The temperature fields at two horizontal sections of a thermal plume of two interacting isothermal cubes, produced by a finite numerical code, are analyzed as test fields. The computer simulation demonstrates the superiority of the revised VGM to either the conventional fixed grid method or the original VGM. Both the maximum and average reconstruction errors are reduced appreciably. The reconstruction shows substantial improvement in the regions with dense scanning by probing rays. These regions are usually of interest in engineering applications.

Multi-GPU hybrid programming accelerated three-dimensional phase-field model in binary alloy

NASA Astrophysics Data System (ADS)

Zhu, Changsheng; Liu, Jieqiong; Zhu, Mingfang; Feng, Li

2018-03-01

In the process of dendritic growth simulation, the computational efficiency and the problem scales have extremely important influence on simulation efficiency of three-dimensional phase-field model. Thus, seeking for high performance calculation method to improve the computational efficiency and to expand the problem scales has a great significance to the research of microstructure of the material. A high performance calculation method based on MPI+CUDA hybrid programming model is introduced. Multi-GPU is used to implement quantitative numerical simulations of three-dimensional phase-field model in binary alloy under the condition of multi-physical processes coupling. The acceleration effect of different GPU nodes on different calculation scales is explored. On the foundation of multi-GPU calculation model that has been introduced, two optimization schemes, Non-blocking communication optimization and overlap of MPI and GPU computing optimization, are proposed. The results of two optimization schemes and basic multi-GPU model are compared. The calculation results show that the use of multi-GPU calculation model can improve the computational efficiency of three-dimensional phase-field obviously, which is 13 times to single GPU, and the problem scales have been expanded to 8193. The feasibility of two optimization schemes is shown, and the overlap of MPI and GPU computing optimization has better performance, which is 1.7 times to basic multi-GPU model, when 21 GPUs are used.

Integrated Sensing and Information Processing Theme-Based Redesign of the Undergraduate Electrical and Computer Engineering Curriculum at Duke University

ERIC Educational Resources Information Center

Ybarra, Gary A.; Collins, Leslie M.; Huettel, Lisa G.; Brown, April S.; Coonley, Kip D.; Massoud, Hisham Z.; Board, John A.; Cummer, Steven A.; Choudhury, Romit Roy; Gustafson, Michael R.; Jokerst, Nan M.; Brooke, Martin A.; Willett, Rebecca M.; Kim, Jungsang; Absher, Martha S.

2011-01-01

The field of electrical and computer engineering has evolved significantly in the past two decades. This evolution has broadened the field of ECE, and subfields have seen deep penetration into very specialized areas. Remarkable devices and systems arising from innovative processes, exotic materials, high speed computer simulations, and complex…

Advanced simulation and analysis of a geopotential research mission

NASA Technical Reports Server (NTRS)

Schutz, B. E.

1988-01-01

Computer simulations have been performed for an orbital gradiometer mission to assist in the study of high degree and order gravity field recovery. The simulations were conducted for a satellite in near-circular, frozen orbit at a 160-km altitude using a gravitational field complete to degree and order 360. The mission duration is taken to be 32 days. The simulation provides a set of measurements to assist in the evaluation of techniques developed for the determination of the gravity field. Also, the simulation provides an ephemeris to study available tracking systems to satisfy the orbit determination requirements of the mission.

Simulating chemistry using quantum computers.

PubMed

Kassal, Ivan; Whitfield, James D; Perdomo-Ortiz, Alejandro; Yung, Man-Hong; Aspuru-Guzik, Alán

2011-01-01

The difficulty of simulating quantum systems, well known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on conventional computers, by mapping the quantum system to another, more controllable one. In this review, we discuss to what extent the ideas in quantum computation, now a well-established field, have been applied to chemical problems. We describe algorithms that achieve significant advantages for the electronic-structure problem, the simulation of chemical dynamics, protein folding, and other tasks. Although theory is still ahead of experiment, we outline recent advances that have led to the first chemical calculations on small quantum information processors.

A FFT-based formulation for efficient mechanical fields computation in isotropic and anisotropic periodic discrete dislocation dynamics

NASA Astrophysics Data System (ADS)

Bertin, N.; Upadhyay, M. V.; Pradalier, C.; Capolungo, L.

2015-09-01

In this paper, we propose a novel full-field approach based on the fast Fourier transform (FFT) technique to compute mechanical fields in periodic discrete dislocation dynamics (DDD) simulations for anisotropic materials: the DDD-FFT approach. By coupling the FFT-based approach to the discrete continuous model, the present approach benefits from the high computational efficiency of the FFT algorithm, while allowing for a discrete representation of dislocation lines. It is demonstrated that the computational time associated with the new DDD-FFT approach is significantly lower than that of current DDD approaches when large number of dislocation segments are involved for isotropic and anisotropic elasticity, respectively. Furthermore, for fine Fourier grids, the treatment of anisotropic elasticity comes at a similar computational cost to that of isotropic simulation. Thus, the proposed approach paves the way towards achieving scale transition from DDD to mesoscale plasticity, especially due to the method’s ability to incorporate inhomogeneous elasticity.

Computational Aerodynamic Simulations of a Spacecraft Cabin Ventilation Fan Design

NASA Technical Reports Server (NTRS)

Tweedt, Daniel L.

2010-01-01

Quieter working environments for astronauts are needed if future long-duration space exploration missions are to be safe and productive. Ventilation and payload cooling fans are known to be dominant sources of noise, with the International Space Station being a good case in point. To address this issue cost effectively, early attention to fan design, selection, and installation has been recommended, leading to an effort by NASA to examine the potential for small-fan noise reduction by improving fan aerodynamic design. As a preliminary part of that effort, the aerodynamics of a cabin ventilation fan designed by Hamilton Sundstrand has been simulated using computational fluid dynamics codes, and the computed solutions analyzed to quantify various aspects of the fan aerodynamics and performance. Four simulations were performed at the design rotational speed: two at the design flow rate and two at off-design flow rates. Following a brief discussion of the computational codes, various aerodynamic- and performance-related quantities derived from the computed flow fields are presented along with relevant flow field details. The results show that the computed fan performance is in generally good agreement with stated design goals.

Fields of Fuel

ERIC Educational Resources Information Center

Russ, Rosemary S.; Wangen, Steve; Nye, D. Leith; Shapiro, R. Benjamin; Strinz, Will; Ferris, Michael

2015-01-01

To help teachers engage students in discussions about sustainability, the authors designed Fields of Fuel, a multiplayer, web-based simulation game that allows players to explore the environmental and economic trade-offs of a realistic sustainable system. Computer-based simulations of real-world phenomena engage students and have been shown to…

Thin-film designs by simulated annealing

NASA Astrophysics Data System (ADS)

Boudet, T.; Chaton, P.; Herault, L.; Gonon, G.; Jouanet, L.; Keller, P.

1996-11-01

With the increasing power of computers, new methods in synthesis of optical multilayer systems have appeared. Among these, the simulated-annealing algorithm has proved its efficiency in several fields of physics. We propose to show its performances in the field of optical multilayer systems through different filter designs.

Experimental verification and simulation of negative index of refraction using Snell's law.

PubMed

Parazzoli, C G; Greegor, R B; Li, K; Koltenbah, B E C; Tanielian, M

2003-03-14

We report the results of a Snell's law experiment on a negative index of refraction material in free space from 12.6 to 13.2 GHz. Numerical simulations using Maxwell's equations solvers show good agreement with the experimental results, confirming the existence of negative index of refraction materials. The index of refraction is a function of frequency. At 12.6 GHz we measure and compute the real part of the index of refraction to be -1.05. The measurements and simulations of the electromagnetic field profiles were performed at distances of 14lambda and 28lambda from the sample; the fields were also computed at 100lambda.

Toward optimized potential functions for protein-protein interactions in aqueous solutions: osmotic second virial coefficient calculations using the MARTINI coarse-grained force field

PubMed Central

Stark, Austin C.; Andrews, Casey T.

2013-01-01

Coarse-grained (CG) simulation methods are now widely used to model the structure and dynamics of large biomolecular systems. One important issue for using such methods – especially with regard to using them to model, for example, intracellular environments – is to demonstrate that they can reproduce experimental data on the thermodynamics of protein-protein interactions in aqueous solutions. To examine this issue, we describe here simulations performed using the popular coarse-grained MARTINI force field, aimed at computing the thermodynamics of lysozyme and chymotrypsinogen self-interactions in aqueous solution. Using molecular dynamics simulations to compute potentials of mean force between a pair of protein molecules, we show that the original parameterization of the MARTINI force field is likely to significantly overestimate the strength of protein-protein interactions to the extent that the computed osmotic second virial coefficients are orders of magnitude more negative than experimental estimates. We then show that a simple down-scaling of the van der Waals parameters that describe the interactions between protein pseudo-atoms can bring the simulated thermodynamics into much closer agreement with experiment. Overall, the work shows that it is feasible to test explicit-solvent CG force fields directly against thermodynamic data for proteins in aqueous solutions, and highlights the potential usefulness of osmotic second virial coefficient measurements for fully parameterizing such force fields. PMID:24223529

Toward optimized potential functions for protein-protein interactions in aqueous solutions: osmotic second virial coefficient calculations using the MARTINI coarse-grained force field.

PubMed

Stark, Austin C; Andrews, Casey T; Elcock, Adrian H

2013-09-10

Coarse-grained (CG) simulation methods are now widely used to model the structure and dynamics of large biomolecular systems. One important issue for using such methods - especially with regard to using them to model, for example, intracellular environments - is to demonstrate that they can reproduce experimental data on the thermodynamics of protein-protein interactions in aqueous solutions. To examine this issue, we describe here simulations performed using the popular coarse-grained MARTINI force field, aimed at computing the thermodynamics of lysozyme and chymotrypsinogen self-interactions in aqueous solution. Using molecular dynamics simulations to compute potentials of mean force between a pair of protein molecules, we show that the original parameterization of the MARTINI force field is likely to significantly overestimate the strength of protein-protein interactions to the extent that the computed osmotic second virial coefficients are orders of magnitude more negative than experimental estimates. We then show that a simple down-scaling of the van der Waals parameters that describe the interactions between protein pseudo-atoms can bring the simulated thermodynamics into much closer agreement with experiment. Overall, the work shows that it is feasible to test explicit-solvent CG force fields directly against thermodynamic data for proteins in aqueous solutions, and highlights the potential usefulness of osmotic second virial coefficient measurements for fully parameterizing such force fields.

Scale-Resolving simulations (SRS): How much resolution do we really need?

NASA Astrophysics Data System (ADS)

Pereira, Filipe M. S.; Girimaji, Sharath

2017-11-01

Scale-resolving simulations (SRS) are emerging as the computational approach of choice for many engineering flows with coherent structures. The SRS methods seek to resolve only the most important features of the coherent structures and model the remainder of the flow field with canonical closures. With reference to a typical Large-Eddy Simulation (LES), practical SRS methods aim to resolve a considerably narrower range of scales (reduced physical resolution) to achieve an adequate degree of accuracy at reasonable computational effort. While the objective of SRS is well-founded, the criteria for establishing the optimal degree of resolution required to achieve an acceptable level of accuracy are not clear. This study considers the canonical case of the flow around a circular cylinder to address the issue of `optimal' resolution. Two important criteria are developed. The first condition addresses the issue of adequate resolution of the flow field. The second guideline provides an assessment of whether the modeled field is canonical (stochastic) turbulence amenable to closure-based computations.

A full-wave Helmholtz model for continuous-wave ultrasound transmission.

PubMed

Huttunen, Tomi; Malinen, Matti; Kaipio, Jari P; White, Phillip Jason; Hynynen, Kullervo

2005-03-01

A full-wave Helmholtz model of continuous-wave (CW) ultrasound fields may offer several attractive features over widely used partial-wave approximations. For example, many full-wave techniques can be easily adjusted for complex geometries, and multiple reflections of sound are automatically taken into account in the model. To date, however, the full-wave modeling of CW fields in general 3D geometries has been avoided due to the large computational cost associated with the numerical approximation of the Helmholtz equation. Recent developments in computing capacity together with improvements in finite element type modeling techniques are making possible wave simulations in 3D geometries which reach over tens of wavelengths. The aim of this study is to investigate the feasibility of a full-wave solution of the 3D Helmholtz equation for modeling of continuous-wave ultrasound fields in an inhomogeneous medium. The numerical approximation of the Helmholtz equation is computed using the ultraweak variational formulation (UWVF) method. In addition, an inverse problem technique is utilized to reconstruct the velocity distribution on the transducer which is used to model the sound source in the UWVF scheme. The modeling method is verified by comparing simulated and measured fields in the case of transmission of 531 kHz CW fields through layered plastic plates. The comparison shows a reasonable agreement between simulations and measurements at low angles of incidence but, due to mode conversion, the Helmholtz model becomes insufficient for simulating ultrasound fields in plates at large angles of incidence.

Resolution requirements for aero-optical simulations

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

Mani, Ali; Wang Meng; Moin, Parviz

2008-11-10

Analytical criteria are developed to estimate the error of aero-optical computations due to inadequate spatial resolution of refractive index fields in high Reynolds number flow simulations. The unresolved turbulence structures are assumed to be locally isotropic and at low turbulent Mach number. Based on the Kolmogorov spectrum for the unresolved structures, the computational error of the optical path length is estimated and linked to the resulting error in the computed far-field optical irradiance. It is shown that in the high Reynolds number limit, for a given geometry and Mach number, the spatial resolution required to capture aero-optics within a pre-specifiedmore » error margin does not scale with Reynolds number. In typical aero-optical applications this resolution requirement is much lower than the resolution required for direct numerical simulation, and therefore, a typical large-eddy simulation can capture the aero-optical effects. The analysis is extended to complex turbulent flow simulations in which non-uniform grid spacings are used to better resolve the local turbulence structures. As a demonstration, the analysis is used to estimate the error of aero-optical computation for an optical beam passing through turbulent wake of flow over a cylinder.« less

Programming Video Games and Simulations in Science Education: Exploring Computational Thinking through Code Analysis

ERIC Educational Resources Information Center

Garneli, Varvara; Chorianopoulos, Konstantinos

2018-01-01

Various aspects of computational thinking (CT) could be supported by educational contexts such as simulations and video-games construction. In this field study, potential differences in student motivation and learning were empirically examined through students' code. For this purpose, we performed a teaching intervention that took place over five…

Computational Physics' Greatest Hits

NASA Astrophysics Data System (ADS)

Bug, Amy

2011-03-01

The digital computer, has worked its way so effectively into our profession that now, roughly 65 years after its invention, it is virtually impossible to find a field of experimental or theoretical physics unaided by computational innovation. It is tough to think of another device about which one can make that claim. In the session ``What is computational physics?'' speakers will distinguish computation within the field of computational physics from this ubiquitous importance across all subfields of physics. This talk will recap the invited session ``Great Advances...Past, Present and Future'' in which five dramatic areas of discovery (five of our ``greatest hits'') are chronicled: The physics of many-boson systems via Path Integral Monte Carlo, the thermodynamic behavior of a huge number of diverse systems via Monte Carlo Methods, the discovery of new pharmaceutical agents via molecular dynamics, predictive simulations of global climate change via detailed, cross-disciplinary earth system models, and an understanding of the formation of the first structures in our universe via galaxy formation simulations. The talk will also identify ``greatest hits'' in our field from the teaching and research perspectives of other members of DCOMP, including its Executive Committee.

Numerical simulation of a helical shape electric arc in the external axial magnetic field

NASA Astrophysics Data System (ADS)

Urusov, R. M.; Urusova, I. R.

2016-10-01

Within the frameworks of non-stationary three-dimensional mathematical model, in approximation of a partial local thermodynamic equilibrium, a numerical calculation was made of characteristics of DC electric arc burning in a cylindrical channel in the uniform external axial magnetic field. The method of numerical simulation of the arc of helical shape in a uniform external axial magnetic field was proposed. This method consists in that that in the computational algorithm, a "scheme" analog of fluctuations for electrons temperature is supplemented. The "scheme" analogue of fluctuations increases a weak numerical asymmetry of electrons temperature distribution, which occurs randomly in the course of computing. This asymmetry can be "picked up" by the external magnetic field that continues to increase up to a certain value, which is sufficient for the formation of helical structure of the arc column. In the absence of fluctuations in the computational algorithm, the arc column in the external axial magnetic field maintains cylindrical axial symmetry, and a helical form of the arc is not observed.

The calculation of electromagnetic fields in the Fresnel and Fraunhofer regions using numerical integration methods

NASA Technical Reports Server (NTRS)

Schmidt, R. F.

1971-01-01

Some results obtained with a digital computer program written at Goddard Space Flight Center to obtain electromagnetic fields scattered by perfectly reflecting surfaces are presented. For purposes of illustration a paraboloidal reflector was illuminated at radio frequencies in the simulation for both receiving and transmitting modes of operation. Fields were computed in the Fresnel and Fraunhofer regions. A dual-reflector system (Cassegrain) was also simulated for the transmitting case, and fields were computed in the Fraunhofer region. Appended results include derivations which show that the vector Kirchhoff-Kottler formulation has an equivalent form requiring only incident magnetic fields as a driving function. Satisfaction of the radiation conditions at infinity by the equivalent form is demonstrated by a conversion from Cartesian to spherical vector operators. A subsequent development presents the formulation by which Fresnel or Fraunhofer patterns are obtainable for dual-reflector systems. A discussion of the time-average Poynting vector is also appended.

Strong coupling in electromechanical computation

NASA Astrophysics Data System (ADS)

Füzi, János

2000-06-01

A method is presented to carry out simultaneously electromagnetic field and force computation, electrical circuit analysis and mechanical computation to simulate the dynamic operation of electromagnetic actuators. The equation system is solved by a predictor-corrector scheme containing a Powell error minimization algorithm which ensures that every differential equation (coil current, field strength rate, flux rate, speed of the keeper) is fulfilled within the same time step.

Perspectives on the Future of CFD

NASA Technical Reports Server (NTRS)

Kwak, Dochan

2000-01-01

This viewgraph presentation gives an overview of the future of computational fluid dynamics (CFD), which in the past has pioneered the field of flow simulation. Over time CFD has progressed as computing power. Numerical methods have been advanced as CPU and memory capacity increases. Complex configurations are routinely computed now and direct numerical simulations (DNS) and large eddy simulations (LES) are used to study turbulence. As the computing resources changed to parallel and distributed platforms, computer science aspects such as scalability (algorithmic and implementation) and portability and transparent codings have advanced. Examples of potential future (or current) challenges include risk assessment, limitations of the heuristic model, and the development of CFD and information technology (IT) tools.

Developing model asphalt systems using molecular simulation : final model.

DOT National Transportation Integrated Search

2009-09-01

Computer based molecular simulations have been used towards developing simple mixture compositions whose : physical properties resemble those of real asphalts. First, Monte Carlo simulations with the OPLS all-atom force : field were used to predict t...

Finite element-integral simulation of static and flight fan noise radiation from the JT15D turbofan engine

NASA Technical Reports Server (NTRS)

Baumeister, K. J.; Horowitz, S. J.

1982-01-01

An iterative finite element integral technique is used to predict the sound field radiated from the JT15D turbofan inlet. The sound field is divided into two regions: the sound field within and near the inlet which is computed using the finite element method and the radiation field beyond the inlet which is calculated using an integral solution technique. The velocity potential formulation of the acoustic wave equation was employed in the program. For some single mode JT15D data, the theory and experiment are in good agreement for the far field radiation pattern as well as suppressor attenuation. Also, the computer program is used to simulate flight effects that cannot be performed on a ground static test stand.

Tools for 3D scientific visualization in computational aerodynamics at NASA Ames Research Center

NASA Technical Reports Server (NTRS)

Bancroft, Gordon; Plessel, Todd; Merritt, Fergus; Watson, Val

1989-01-01

Hardware, software, and techniques used by the Fluid Dynamics Division (NASA) for performing visualization of computational aerodynamics, which can be applied to the visualization of flow fields from computer simulations of fluid dynamics about the Space Shuttle, are discussed. Three visualization techniques applied, post-processing, tracking, and steering, are described, as well as the post-processing software packages used, PLOT3D, SURF (Surface Modeller), GAS (Graphical Animation System), and FAST (Flow Analysis software Toolkit). Using post-processing methods a flow simulation was executed on a supercomputer and, after the simulation was complete, the results were processed for viewing. It is shown that the high-resolution, high-performance three-dimensional workstation combined with specially developed display and animation software provides a good tool for analyzing flow field solutions obtained from supercomputers.

Computer simulations of electromagnetic cool ion beam instabilities. [in near earth space

NASA Technical Reports Server (NTRS)

Gary, S. P.; Madland, C. D.; Schriver, D.; Winske, D.

1986-01-01

Electromagnetic ion beam instabilities driven by cool ion beams at propagation parallel or antiparallel to a uniform magnetic field are studied using computer simulations. The elements of linear theory applicable to electromagnetic ion beam instabilities and the simulations derived from a one-dimensional hybrid computer code are described. The quasi-linear regime of the right-hand resonant ion beam instability, and the gyrophase bunching of the nonlinear regime of the right-hand resonant and nonresonant instabilities are examined. It is detected that in the quasi-linear regime the instability saturation is due to a reduction in the beam core relative drift speed and an increase in the perpendicular-to-parallel beam temperature; in the nonlinear regime the instabilities saturate when half the initial beam drift kinetic energy density is converted to fluctuating magnetic field energy density.

Multiscale Modeling in Computational Biomechanics: Determining Computational Priorities and Addressing Current Challenges

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

Tawhai, Merryn; Bischoff, Jeff; Einstein, Daniel R.

2009-05-01

Abstract In this article, we describe some current multiscale modeling issues in computational biomechanics from the perspective of the musculoskeletal and respiratory systems and mechanotransduction. First, we outline the necessity of multiscale simulations in these biological systems. Then we summarize challenges inherent to multiscale biomechanics modeling, regardless of the subdiscipline, followed by computational challenges that are system-specific. We discuss some of the current tools that have been utilized to aid research in multiscale mechanics simulations, and the priorities to further the field of multiscale biomechanics computation.

Parallelization of a spatial random field characterization process using the Method of Anchored Distributions and the HTCondor high throughput computing system

NASA Astrophysics Data System (ADS)

Osorio-Murillo, C. A.; Over, M. W.; Frystacky, H.; Ames, D. P.; Rubin, Y.

2013-12-01

A new software application called MAD# has been coupled with the HTCondor high throughput computing system to aid scientists and educators with the characterization of spatial random fields and enable understanding the spatial distribution of parameters used in hydrogeologic and related modeling. MAD# is an open source desktop software application used to characterize spatial random fields using direct and indirect information through Bayesian inverse modeling technique called the Method of Anchored Distributions (MAD). MAD relates indirect information with a target spatial random field via a forward simulation model. MAD# executes inverse process running the forward model multiple times to transfer information from indirect information to the target variable. MAD# uses two parallelization profiles according to computational resources available: one computer with multiple cores and multiple computers - multiple cores through HTCondor. HTCondor is a system that manages a cluster of desktop computers for submits serial or parallel jobs using scheduling policies, resources monitoring, job queuing mechanism. This poster will show how MAD# reduces the time execution of the characterization of random fields using these two parallel approaches in different case studies. A test of the approach was conducted using 1D problem with 400 cells to characterize saturated conductivity, residual water content, and shape parameters of the Mualem-van Genuchten model in four materials via the HYDRUS model. The number of simulations evaluated in the inversion was 10 million. Using the one computer approach (eight cores) were evaluated 100,000 simulations in 12 hours (10 million - 1200 hours approximately). In the evaluation on HTCondor, 32 desktop computers (132 cores) were used, with a processing time of 60 hours non-continuous in five days. HTCondor reduced the processing time for uncertainty characterization by a factor of 20 (1200 hours reduced to 60 hours.)

Winter Simulation Conference, Miami Beach, Fla., December 4-6, 1978, Proceedings. Volumes 1 & 2

NASA Technical Reports Server (NTRS)

Highland, H. J. (Editor); Nielsen, N. R.; Hull, L. G.

1978-01-01

The papers report on the various aspects of simulation such as random variate generation, simulation optimization, ranking and selection of alternatives, model management, documentation, data bases, and instructional methods. Simulation studies in a wide variety of fields are described, including system design and scheduling, government and social systems, agriculture, computer systems, the military, transportation, corporate planning, ecosystems, health care, manufacturing and industrial systems, computer networks, education, energy, production planning and control, financial models, behavioral models, information systems, and inventory control.

Simulation Applications at NASA Ames Research Center

NASA Technical Reports Server (NTRS)

Inouye, M.

1984-01-01

Aeronautical applications of simulation technology at Ames Research Center are described. The largest wind tunnel in the world is used to determine the flow field and aerodynamic characteristics of various aircraft, helicopter, and missile configurations. Large computers are used to obtain similar results through numerical solutions of the governing equations. Capabilities are illustrated by computer simulations of turbulence, aileron buzz, and an exhaust jet. Flight simulators are used to assess the handling qualities of advanced aircraft, particularly during takeoff and landing.

Evaluation of Airframe Noise Reduction Concepts via Simulations Using a Lattice Boltzmann Approach

NASA Technical Reports Server (NTRS)

Fares, Ehab; Casalino, Damiano; Khorrami, Mehdi R.

2015-01-01

Unsteady computations are presented for a high-fidelity, 18% scale, semi-span Gulfstream aircraft model in landing configuration, i.e. flap deflected at 39 degree and main landing gear deployed. The simulations employ the lattice Boltzmann solver PowerFLOW® to simultaneously capture the flow physics and acoustics in the near field. Sound propagation to the far field is obtained using a Ffowcs Williams and Hawkings acoustic analogy approach. In addition to the baseline geometry, which was presented previously, various noise reduction concepts for the flap and main landing gear are simulated. In particular, care is taken to fully resolve the complex geometrical details associated with these concepts in order to capture the resulting intricate local flow field thus enabling accurate prediction of their acoustic behavior. To determine aeroacoustic performance, the farfield noise predicted with the concepts applied is compared to high-fidelity simulations of the untreated baseline configurations. To assess the accuracy of the computed results, the aerodynamic and aeroacoustic impact of the noise reduction concepts is evaluated numerically and compared to experimental results for the same model. The trends and effectiveness of the simulated noise reduction concepts compare well with measured values and demonstrate that the computational approach is capable of capturing the primary effects of the acoustic treatment on a full aircraft model.

Continuum Gyrokinetic Simulations of Turbulence in a Helical Model SOL with NSTX-type parameters

NASA Astrophysics Data System (ADS)

Hammett, G. W.; Shi, E. L.; Hakim, A.; Stoltzfus-Dueck, T.

2017-10-01

We have developed the Gkeyll code to carry out 3D2V full- F gyrokinetic simulations of electrostatic plasma turbulence in open-field-line geometries, using special versions of discontinuous-Galerkin algorithms to help with the computational challenges of the edge region. (Higher-order algorithms can also be helpful for exascale computing as they reduce the ratio of communications to computations.) Our first simulations with straight field lines were done for LAPD-type cases. Here we extend this to a helical model of an SOL plasma and show results for NSTX-type parameters. These simulations include the basic elements of a scrape-off layer: bad-curvature/interchange drive of instabilities, narrow sources to model plasma leaking from the core, and parallel losses with model sheath boundary conditions (our model allows currents to flow in and out of the walls). The formation of blobs is observed. By reducing the strength of the poloidal magnetic field, the heat flux at the divertor plate is observed to broaden. Supported by the Max-Planck/Princeton Center for Plasma Physics, the SciDAC Center for the Study of Plasma Microturbulence, and DOE Contract DE-AC02-09CH11466.

1D-3D hybrid modeling-from multi-compartment models to full resolution models in space and time.

PubMed

Grein, Stephan; Stepniewski, Martin; Reiter, Sebastian; Knodel, Markus M; Queisser, Gillian

2014-01-01

Investigation of cellular and network dynamics in the brain by means of modeling and simulation has evolved into a highly interdisciplinary field, that uses sophisticated modeling and simulation approaches to understand distinct areas of brain function. Depending on the underlying complexity, these models vary in their level of detail, in order to cope with the attached computational cost. Hence for large network simulations, single neurons are typically reduced to time-dependent signal processors, dismissing the spatial aspect of each cell. For single cell or networks with relatively small numbers of neurons, general purpose simulators allow for space and time-dependent simulations of electrical signal processing, based on the cable equation theory. An emerging field in Computational Neuroscience encompasses a new level of detail by incorporating the full three-dimensional morphology of cells and organelles into three-dimensional, space and time-dependent, simulations. While every approach has its advantages and limitations, such as computational cost, integrated and methods-spanning simulation approaches, depending on the network size could establish new ways to investigate the brain. In this paper we present a hybrid simulation approach, that makes use of reduced 1D-models using e.g., the NEURON simulator-which couples to fully resolved models for simulating cellular and sub-cellular dynamics, including the detailed three-dimensional morphology of neurons and organelles. In order to couple 1D- and 3D-simulations, we present a geometry-, membrane potential- and intracellular concentration mapping framework, with which graph- based morphologies, e.g., in the swc- or hoc-format, are mapped to full surface and volume representations of the neuron and computational data from 1D-simulations can be used as boundary conditions for full 3D simulations and vice versa. Thus, established models and data, based on general purpose 1D-simulators, can be directly coupled to the emerging field of fully resolved, highly detailed 3D-modeling approaches. We present the developed general framework for 1D/3D hybrid modeling and apply it to investigate electrically active neurons and their intracellular spatio-temporal calcium dynamics.

Numerical investigation of turbulent channel flow

NASA Technical Reports Server (NTRS)

Moin, P.; Kim, J.

1981-01-01

Fully developed turbulent channel flow was simulated numerically at Reynolds number 13800, based on centerline velocity and channel halt width. The large-scale flow field was obtained by directly integrating the filtered, three dimensional, time dependent, Navier-Stokes equations. The small-scale field motions were simulated through an eddy viscosity model. The calculations were carried out on the ILLIAC IV computer with up to 516,096 grid points. The computed flow field was used to study the statistical properties of the flow as well as its time dependent features. The agreement of the computed mean velocity profile, turbulence statistics, and detailed flow structures with experimental data is good. The resolvable portion of the statistical correlations appearing in the Reynolds stress equations are calculated. Particular attention is given to the examination of the flow structure in the vicinity of the wall.

Measurements and Computations of Flow in an Urban Street System

NASA Astrophysics Data System (ADS)

Castro, Ian P.; Xie, Zheng-Tong; Fuka, V.; Robins, Alan G.; Carpentieri, M.; Hayden, P.; Hertwig, D.; Coceal, O.

2017-02-01

We present results from laboratory and computational experiments on the turbulent flow over an array of rectangular blocks modelling a typical, asymmetric urban canopy at various orientations to the approach flow. The work forms part of a larger study on dispersion within such arrays (project DIPLOS) and concentrates on the nature of the mean flow and turbulence fields within the canopy region, recognising that unless the flow field is adequately represented in computational models there is no reason to expect realistic simulations of the nature of the dispersion of pollutants emitted within the canopy. Comparisons between the experimental data and those obtained from both large-eddy simulation (LES) and direct numerical simulation (DNS) are shown and it is concluded that careful use of LES can produce generally excellent agreement with laboratory and DNS results, lending further confidence in the use of LES for such situations. Various crucial issues are discussed and advice offered to both experimentalists and those seeking to compute canopy flows with turbulence resolving models.

Noise Radiation From a Leading-Edge Slat

NASA Technical Reports Server (NTRS)

Lockard, David P.; Choudhari, Meelan M.

2009-01-01

This paper extends our previous computations of unsteady flow within the slat cove region of a multi-element high-lift airfoil configuration, which showed that both statistical and structural aspects of the experimentally observed unsteady flow behavior can be captured via 3D simulations over a computational domain of narrow spanwise extent. Although such narrow domain simulation can account for the spanwise decorrelation of the slat cove fluctuations, the resulting database cannot be applied towards acoustic predictions of the slat without invoking additional approximations to synthesize the fluctuation field over the rest of the span. This deficiency is partially alleviated in the present work by increasing the spanwise extent of the computational domain from 37.3% of the slat chord to nearly 226% (i.e., 15% of the model span). The simulation database is used to verify consistency with previous computational results and, then, to develop predictions of the far-field noise radiation in conjunction with a frequency-domain Ffowcs-Williams Hawkings solver.

Effects of Geometric Details on Slat Noise Generation and Propagation

NASA Technical Reports Server (NTRS)

Khorrami, Mehdi R.; Lockard, David P.

2009-01-01

The relevance of geometric details to the generation and propagation of noise from leading-edge slats is considered. Typically, such details are omitted in computational simulations and model-scale experiments thereby creating ambiguities in comparisons with acoustic results from flight tests. The current study uses two-dimensional, computational simulations in conjunction with a Ffowcs Williams-Hawkings (FW-H) solver to investigate the effects of previously neglected slat "bulb" and "blade" seals on the local flow field and the associated acoustic radiation. The computations show that the presence of the "blade" seal at the cusp in the simulated geometry significantly changes the slat cove flow dynamics, reduces the amplitudes of the radiated sound, and to a lesser extent, alters the directivity beneath the airfoil. Furthermore, the computations suggest that a modest extension of the baseline "blade" seal further enhances the suppression of slat noise. As a side issue, the utility and equivalence of FW-H methodology for calculating far-field noise as opposed to a more direct approach is examined and demonstrated.

Coupled fluid-flow and magnetic-field simulation of the Riga dynamo experiment

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

Kenjeres, S.; Hanjalic, K.; Renaudier, S.

2006-12-15

Magnetic fields of planets, stars, and galaxies result from self-excitation in moving electroconducting fluids, also known as the dynamo effect. This phenomenon was recently experimentally confirmed in the Riga dynamo experiment [A. Gailitis et al., Phys. Rev. Lett. 84, 4365 (2000); A. Gailitis et al., Physics of Plasmas 11, 2838 (2004)], consisting of a helical motion of sodium in a long pipe followed by a straight backflow in a surrounding annular passage, which provided adequate conditions for magnetic-field self-excitation. In this paper, a first attempt to simulate computationally the Riga experiment is reported. The velocity and turbulence fields are modeledmore » by a finite-volume Navier-Stokes solver using a Reynolds-averaged-Navier-Stokes turbulence model. The magnetic field is computed by an Adams-Bashforth finite-difference solver. The coupling of the two computational codes, although performed sequentially, provides an improved understanding of the interaction between the fluid velocity and magnetic fields in the saturation regime of the Riga dynamo experiment under realistic working conditions.« less

Modeling and simulation of magnetic resonance imaging based on intermolecular multiple quantum coherences

NASA Astrophysics Data System (ADS)

Cai, Congbo; Dong, Jiyang; Cai, Shuhui; Cheng, En; Chen, Zhong

2006-11-01

Intermolecular multiple quantum coherences (iMQCs) have many potential applications since they can provide interaction information between different molecules within the range of dipolar correlation distance, and can provide new contrast in magnetic resonance imaging (MRI). Because of the non-localized property of dipolar field, and the non-linear property of the Bloch equations incorporating the dipolar field term, the evolution behavior of iMQC is difficult to deduce strictly in many cases. In such cases, simulation studies are very important. Simulation results can not only give a guide to optimize experimental conditions, but also help analyze unexpected experimental results. Based on our product operator matrix and the K-space method for dipolar field calculation, the MRI simulation software was constructed, running on Windows operation system. The non-linear Bloch equations are calculated by a fifth-order Cash-Karp Runge-Kutta formulism. Computational time can be efficiently reduced by separating the effects of chemical shifts and strong gradient field. Using this software, simulation of different kinds of complex MRI sequences can be done conveniently and quickly on general personal computers. Some examples were given. The results were discussed.

Atomic bonding effects in annular dark field scanning transmission electron microscopy. II. Experiments

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

Odlyzko, Michael L.; Held, Jacob T.; Mkhoyan, K. Andre, E-mail: mkhoyan@umn.edu

2016-07-15

Quantitatively calibrated annular dark field scanning transmission electron microscopy (ADF-STEM) imaging experiments were compared to frozen phonon multislice simulations adapted to include chemical bonding effects. Having carefully matched simulation parameters to experimental conditions, a depth-dependent bonding effect was observed for high-angle ADF-STEM imaging of aluminum nitride. This result is explained by computational predictions, systematically examined in the preceding portion of this study, showing the propagation of the converged STEM beam to be highly sensitive to net interatomic charge transfer. Thus, although uncertainties in experimental conditions and simulation accuracy remain, the computationally predicted experimental bonding effect withstands the experimental testing reportedmore » here.« less

A Guide to Computer Simulations of Three Adaptive Instructional Models for the Advanced Instructional System Phases II and III. Final Report.

ERIC Educational Resources Information Center

Hansen, Duncan N.; And Others

Computer simulations of three individualized adaptive instructional models (AIM) were undertaken to determine if these models function as prescribed in Air Force technical training programs. In addition, the project sought to develop a user's guide for effective understanding of adaptive models during field implementation. Successful simulations…

A computer simulation of full-tree field chipping and trucking.

Treesearch

Dennis P. Bradley; Frank E. Biltonen; Sharon A. Winsauer

1976-01-01

Describes a computerized model of a full-tree field chipping system from stump to mill using the GPSS simulation language. The program instructions reproduce the interactions, production, and costs for the various operations under given stand and operating conditions so a user can find the best way to operate his system.

Analysis of spatial thermal field in a magnetic bearing

NASA Astrophysics Data System (ADS)

Wajnert, Dawid; Tomczuk, Bronisław

2018-03-01

This paper presents two mathematical models for temperature field analysis in a new hybrid magnetic bearing. Temperature distributions have been calculated using a three dimensional simulation and a two dimensional one. A physical model for temperature testing in the magnetic bearing has been developed. Some results obtained from computer simulations were compared with measurements.

Computation of transmitted and received B1 fields in magnetic resonance imaging.

PubMed

Milles, Julien; Zhu, Yue Min; Chen, Nan-Kuei; Panych, Lawrence P; Gimenez, Gérard; Guttmann, Charles R G

2006-05-01

Computation of B1 fields is a key issue for determination and correction of intensity nonuniformity in magnetic resonance images. This paper presents a new method for computing transmitted and received B1 fields. Our method combines a modified MRI acquisition protocol and an estimation technique based on the Levenberg-Marquardt algorithm and spatial filtering. It enables accurate estimation of transmitted and received B1 fields for both homogeneous and heterogeneous objects. The method is validated using numerical simulations and experimental data from phantom and human scans. The experimental results are in agreement with theoretical expectations.

Faster Aerodynamic Simulation With Cart3D

NASA Technical Reports Server (NTRS)

2003-01-01

A NASA-developed aerodynamic simulation tool is ensuring the safety of future space operations while providing designers and engineers with an automated, highly accurate computer simulation suite. Cart3D, co-winner of NASA's 2002 Software of the Year award, is the result of over 10 years of research and software development conducted by Michael Aftosmis and Dr. John Melton of Ames Research Center and Professor Marsha Berger of the Courant Institute at New York University. Cart3D offers a revolutionary approach to computational fluid dynamics (CFD), the computer simulation of how fluids and gases flow around an object of a particular design. By fusing technological advancements in diverse fields such as mineralogy, computer graphics, computational geometry, and fluid dynamics, the software provides a new industrial geometry processing and fluid analysis capability with unsurpassed automation and efficiency.

CHARMM additive and polarizable force fields for biophysics and computer-aided drug design

PubMed Central

Vanommeslaeghe, K.

2014-01-01

Background Molecular Mechanics (MM) is the method of choice for computational studies of biomolecular systems owing to its modest computational cost, which makes it possible to routinely perform molecular dynamics (MD) simulations on chemical systems of biophysical and biomedical relevance. Scope of Review As one of the main factors limiting the accuracy of MD results is the empirical force field used, the present paper offers a review of recent developments in the CHARMM additive force field, one of the most popular bimolecular force fields. Additionally, we present a detailed discussion of the CHARMM Drude polarizable force field, anticipating a growth in the importance and utilization of polarizable force fields in the near future. Throughout the discussion emphasis is placed on the force fields’ parametrization philosophy and methodology. Major Conclusions Recent improvements in the CHARMM additive force field are mostly related to newly found weaknesses in the previous generation of additive force fields. Beyond the additive approximation is the newly available CHARMM Drude polarizable force field, which allows for MD simulations of up to 1 microsecond on proteins, DNA, lipids and carbohydrates. General Significance Addressing the limitations ensures the reliability of the new CHARMM36 additive force field for the types of calculations that are presently coming into routine computational reach while the availability of the Drude polarizable force fields offers a model that is an inherently more accurate model of the underlying physical forces driving macromolecular structures and dynamics. PMID:25149274

Time Accurate Unsteady Pressure Loads Simulated for the Space Launch System at a Wind Tunnel Condition

NASA Technical Reports Server (NTRS)

Alter, Stephen J.; Brauckmann, Gregory J.; Kleb, Bil; Streett, Craig L; Glass, Christopher E.; Schuster, David M.

2015-01-01

Using the Fully Unstructured Three-Dimensional (FUN3D) computational fluid dynamics code, an unsteady, time-accurate flow field about a Space Launch System configuration was simulated at a transonic wind tunnel condition (Mach = 0.9). Delayed detached eddy simulation combined with Reynolds Averaged Naiver-Stokes and a Spallart-Almaras turbulence model were employed for the simulation. Second order accurate time evolution scheme was used to simulate the flow field, with a minimum of 0.2 seconds of simulated time to as much as 1.4 seconds. Data was collected at 480 pressure taps at locations, 139 of which matched a 3% wind tunnel model, tested in the Transonic Dynamic Tunnel (TDT) facility at NASA Langley Research Center. Comparisons between computation and experiment showed agreement within 5% in terms of location for peak RMS levels, and 20% for frequency and magnitude of power spectral densities. Grid resolution and time step sensitivity studies were performed to identify methods for improved accuracy comparisons to wind tunnel data. With limited computational resources, accurate trends for reduced vibratory loads on the vehicle were observed. Exploratory methods such as determining minimized computed errors based on CFL number and sub-iterations, as well as evaluating frequency content of the unsteady pressures and evaluation of oscillatory shock structures were used in this study to enhance computational efficiency and solution accuracy. These techniques enabled development of a set of best practices, for the evaluation of future flight vehicle designs in terms of vibratory loads.

Development of FullWave : Hot Plasma RF Simulation Tool

NASA Astrophysics Data System (ADS)

Svidzinski, Vladimir; Kim, Jin-Soo; Spencer, J. Andrew; Zhao, Liangji; Galkin, Sergei

2017-10-01

Full wave simulation tool, modeling RF fields in hot inhomogeneous magnetized plasma, is being developed. The wave equations with linearized hot plasma dielectric response are solved in configuration space on adaptive cloud of computational points. The nonlocal hot plasma dielectric response is formulated in configuration space without limiting approximations by calculating the plasma conductivity kernel based on the solution of the linearized Vlasov equation in inhomogeneous magnetic field. This approach allows for better resolution of plasma resonances, antenna structures and complex boundaries. The formulation of FullWave and preliminary results will be presented: construction of the finite differences for approximation of derivatives on adaptive cloud of computational points; model and results of nonlocal conductivity kernel calculation in tokamak geometry; results of 2-D full wave simulations in the cold plasma model in tokamak geometry using the formulated approach; results of self-consistent calculations of hot plasma dielectric response and RF fields in 1-D mirror magnetic field; preliminary results of self-consistent simulations of 2-D RF fields in tokamak using the calculated hot plasma conductivity kernel; development of iterative solver for wave equations. Work is supported by the U.S. DOE SBIR program.

Initial Simulations of RF Waves in Hot Plasmas Using the FullWave Code

NASA Astrophysics Data System (ADS)

Zhao, Liangji; Svidzinski, Vladimir; Spencer, Andrew; Kim, Jin-Soo

2017-10-01

FullWave is a simulation tool that models RF fields in hot inhomogeneous magnetized plasmas. The wave equations with linearized hot plasma dielectric response are solved in configuration space on adaptive cloud of computational points. The nonlocal hot plasma dielectric response is formulated by calculating the plasma conductivity kernel based on the solution of the linearized Vlasov equation in inhomogeneous magnetic field. In an rf field, the hot plasma dielectric response is limited to the distance of a few particles' Larmor radii, near the magnetic field line passing through the test point. The localization of the hot plasma dielectric response results in a sparse matrix of the problem thus significantly reduces the size of the problem and makes the simulations faster. We will present the initial results of modeling of rf waves using the Fullwave code, including calculation of nonlocal conductivity kernel in 2D Tokamak geometry; the interpolation of conductivity kernel from test points to adaptive cloud of computational points; and the results of self-consistent simulations of 2D rf fields using calculated hot plasma conductivity kernel in a tokamak plasma with reduced parameters. Work supported by the US DOE ``SBIR program.

PyFly: A fast, portable aerodynamics simulator

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

Garcia, Daniel; Ghommem, M.; Collier, Nathaniel O.

Here, we present a fast, user-friendly implementation of a potential flow solver based on the unsteady vortex lattice method (UVLM), namely PyFly. UVLM computes the aerodynamic loads applied on lifting surfaces while capturing the unsteady effects such as the added mass forces, the growth of bound circulation, and the wake while assuming that the flow separation location is known a priori. This method is based on discretizing the body surface into a lattice of vortex rings and relies on the Biot–Savart law to construct the velocity field at every point in the simulated domain. We introduce the pointwise approximation approachmore » to simulate the interactions of the far-field vortices to overcome the computational burden associated with the classical implementation of UVLM. The computational framework uses the Python programming language to provide an easy to handle user interface while the computational kernels are written in Fortran. The mixed language approach enables high performance regarding solution time and great flexibility concerning easiness of code adaptation to different system configurations and applications. The computational tool predicts the unsteady aerodynamic behavior of multiple moving bodies (e.g., flapping wings, rotating blades, suspension bridges) subject to incoming air. The aerodynamic simulator can also deal with enclosure effects, multi-body interactions, and B-spline representation of body shapes. Finally, we simulate different aerodynamic problems to illustrate the usefulness and effectiveness of PyFly.« less

PyFly: A fast, portable aerodynamics simulator

DOE PAGES

Garcia, Daniel; Ghommem, M.; Collier, Nathaniel O.; ...

2018-03-14

Here, we present a fast, user-friendly implementation of a potential flow solver based on the unsteady vortex lattice method (UVLM), namely PyFly. UVLM computes the aerodynamic loads applied on lifting surfaces while capturing the unsteady effects such as the added mass forces, the growth of bound circulation, and the wake while assuming that the flow separation location is known a priori. This method is based on discretizing the body surface into a lattice of vortex rings and relies on the Biot–Savart law to construct the velocity field at every point in the simulated domain. We introduce the pointwise approximation approachmore » to simulate the interactions of the far-field vortices to overcome the computational burden associated with the classical implementation of UVLM. The computational framework uses the Python programming language to provide an easy to handle user interface while the computational kernels are written in Fortran. The mixed language approach enables high performance regarding solution time and great flexibility concerning easiness of code adaptation to different system configurations and applications. The computational tool predicts the unsteady aerodynamic behavior of multiple moving bodies (e.g., flapping wings, rotating blades, suspension bridges) subject to incoming air. The aerodynamic simulator can also deal with enclosure effects, multi-body interactions, and B-spline representation of body shapes. Finally, we simulate different aerodynamic problems to illustrate the usefulness and effectiveness of PyFly.« less

1D-3D hybrid modeling—from multi-compartment models to full resolution models in space and time

PubMed Central

Grein, Stephan; Stepniewski, Martin; Reiter, Sebastian; Knodel, Markus M.; Queisser, Gillian

2014-01-01

Investigation of cellular and network dynamics in the brain by means of modeling and simulation has evolved into a highly interdisciplinary field, that uses sophisticated modeling and simulation approaches to understand distinct areas of brain function. Depending on the underlying complexity, these models vary in their level of detail, in order to cope with the attached computational cost. Hence for large network simulations, single neurons are typically reduced to time-dependent signal processors, dismissing the spatial aspect of each cell. For single cell or networks with relatively small numbers of neurons, general purpose simulators allow for space and time-dependent simulations of electrical signal processing, based on the cable equation theory. An emerging field in Computational Neuroscience encompasses a new level of detail by incorporating the full three-dimensional morphology of cells and organelles into three-dimensional, space and time-dependent, simulations. While every approach has its advantages and limitations, such as computational cost, integrated and methods-spanning simulation approaches, depending on the network size could establish new ways to investigate the brain. In this paper we present a hybrid simulation approach, that makes use of reduced 1D-models using e.g., the NEURON simulator—which couples to fully resolved models for simulating cellular and sub-cellular dynamics, including the detailed three-dimensional morphology of neurons and organelles. In order to couple 1D- and 3D-simulations, we present a geometry-, membrane potential- and intracellular concentration mapping framework, with which graph- based morphologies, e.g., in the swc- or hoc-format, are mapped to full surface and volume representations of the neuron and computational data from 1D-simulations can be used as boundary conditions for full 3D simulations and vice versa. Thus, established models and data, based on general purpose 1D-simulators, can be directly coupled to the emerging field of fully resolved, highly detailed 3D-modeling approaches. We present the developed general framework for 1D/3D hybrid modeling and apply it to investigate electrically active neurons and their intracellular spatio-temporal calcium dynamics. PMID:25120463

Adaptive Mesh Refinement for Microelectronic Device Design

NASA Technical Reports Server (NTRS)

Cwik, Tom; Lou, John; Norton, Charles

1999-01-01

Finite element and finite volume methods are used in a variety of design simulations when it is necessary to compute fields throughout regions that contain varying materials or geometry. Convergence of the simulation can be assessed by uniformly increasing the mesh density until an observable quantity stabilizes. Depending on the electrical size of the problem, uniform refinement of the mesh may be computationally infeasible due to memory limitations. Similarly, depending on the geometric complexity of the object being modeled, uniform refinement can be inefficient since regions that do not need refinement add to the computational expense. In either case, convergence to the correct (measured) solution is not guaranteed. Adaptive mesh refinement methods attempt to selectively refine the region of the mesh that is estimated to contain proportionally higher solution errors. The refinement may be obtained by decreasing the element size (h-refinement), by increasing the order of the element (p-refinement) or by a combination of the two (h-p refinement). A successful adaptive strategy refines the mesh to produce an accurate solution measured against the correct fields without undue computational expense. This is accomplished by the use of a) reliable a posteriori error estimates, b) hierarchal elements, and c) automatic adaptive mesh generation. Adaptive methods are also useful when problems with multi-scale field variations are encountered. These occur in active electronic devices that have thin doped layers and also when mixed physics is used in the calculation. The mesh needs to be fine at and near the thin layer to capture rapid field or charge variations, but can coarsen away from these layers where field variations smoothen and charge densities are uniform. This poster will present an adaptive mesh refinement package that runs on parallel computers and is applied to specific microelectronic device simulations. Passive sensors that operate in the infrared portion of the spectrum as well as active device simulations that model charge transport and Maxwell's equations will be presented.

Dynamic Systems for Individual Tracking via Heterogeneous Information Integration and Crowd Source Distributed Simulation

DTIC Science & Technology

2015-12-04

51   6.6   Power Consumption: Communications ...simulations executing on mobile computing platforms, an area not widely studied to date in the distributed simulation research community . A...simulation community . These initial studies focused on two conservative synchronization algorithms widely used in the distributed simulation field

Simulation of an Asynchronous Machine by using a Pseudo Bond Graph

NASA Astrophysics Data System (ADS)

Romero, Gregorio; Felez, Jesus; Maroto, Joaquin; Martinez, M. Luisa

2008-11-01

For engineers, computer simulation, is a basic tool since it enables them to understand how systems work without actually needing to see them. They can learn how they work in different circumstances and optimize their design with considerably less cost in terms of time and money than if they had to carry out tests on a physical system. However, if computer simulation is to be reliable it is essential for the simulation model to be validated. There is a wide range of commercial brands on the market offering products for electrical domain simulation (SPICE, LabVIEW PSCAD,Dymola, Simulink, Simplorer,...). These are powerful tools, but require the engineer to have a perfect knowledge of the electrical field. This paper shows an alternative methodology to can simulate an asynchronous machine using the multidomain Bond Graph technique and apply it in any program that permit the simulation of models based in this technique; no extraordinary knowledge of this technique and electric field are required to understand the process .

Let's get honest about sampling.

PubMed

Mobley, David L

2012-01-01

Molecular simulations see widespread and increasing use in computation and molecular design, especially within the area of molecular simulations applied to biomolecular binding and interactions, our focus here. However, force field accuracy remains a concern for many practitioners, and it is often not clear what level of accuracy is really needed for payoffs in a discovery setting. Here, I argue that despite limitations of today's force fields, current simulation tools and force fields now provide the potential for real benefits in a variety of applications. However, these same tools also provide irreproducible results which are often poorly interpreted. Continued progress in the field requires more honesty in assessment and care in evaluation of simulation results, especially with respect to convergence.

ATLAS@Home: Harnessing Volunteer Computing for HEP

NASA Astrophysics Data System (ADS)

Adam-Bourdarios, C.; Cameron, D.; Filipčič, A.; Lancon, E.; Wu, W.; ATLAS Collaboration

2015-12-01

A recent common theme among HEP computing is exploitation of opportunistic resources in order to provide the maximum statistics possible for Monte Carlo simulation. Volunteer computing has been used over the last few years in many other scientific fields and by CERN itself to run simulations of the LHC beams. The ATLAS@Home project was started to allow volunteers to run simulations of collisions in the ATLAS detector. So far many thousands of members of the public have signed up to contribute their spare CPU cycles for ATLAS, and there is potential for volunteer computing to provide a significant fraction of ATLAS computing resources. Here we describe the design of the project, the lessons learned so far and the future plans.

The use of computers for perioperative simulation in anesthesia, critical care, and pain medicine.

PubMed

Lambden, Simon; Martin, Bruce

2011-09-01

Simulation in perioperative anesthesia training is a field of considerable interest, with an urgent need for tools that reliably train and facilitate objective assessment of performance. This article reviews the available simulation technologies, their evolution, and the current evidence base for their use. The future directions for research in the field and potential applications of simulation technology in anesthesia, critical care, and pain medicine are discussed. Copyright © 2011 Elsevier Inc. All rights reserved.

Comments on ``Use of conditional simulation in nuclear waste site performance assessment`` by Carol Gotway

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

Downing, D.J.

1993-10-01

This paper discusses Carol Gotway`s paper, ``The Use of Conditional Simulation in Nuclear Waste Site Performance Assessment.`` The paper centers on the use of conditional simulation and the use of geostatistical methods to simulate an entire field of values for subsequent use in a complex computer model. The issues of sampling designs for geostatistics, semivariogram estimation and anisotropy, turning bands method for random field generation, and estimation of the comulative distribution function are brought out.

Modeling and Simulation of Explosively Driven Electromechanical Devices

NASA Astrophysics Data System (ADS)

Demmie, Paul N.

2002-07-01

Components that store electrical energy in ferroelectric materials and produce currents when their permittivity is explosively reduced are used in a variety of applications. The modeling and simulation of such devices is a challenging problem since one has to represent the coupled physics of detonation, shock propagation, and electromagnetic field generation. The high fidelity modeling and simulation of complicated electromechanical devices was not feasible prior to having the Accelerated Strategic Computing Initiative (ASCI) computers and the ASCI developed codes at Sandia National Laboratories (SNL). The EMMA computer code is used to model such devices and simulate their operation. In this paper, I discuss the capabilities of the EMMA code for the modeling and simulation of one such electromechanical device, a slim-loop ferroelectric (SFE) firing set.

Modeling molecule-plasmon interactions using quantized radiation fields within time-dependent electronic structure theory

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

Nascimento, Daniel R.; DePrince, A. Eugene, E-mail: deprince@chem.fsu.edu

2015-12-07

We present a combined cavity quantum electrodynamics/ab initio electronic structure approach for simulating plasmon-molecule interactions in the time domain. The simple Jaynes-Cummings-type model Hamiltonian typically utilized in such simulations is replaced with one in which the molecular component of the coupled system is treated in a fully ab initio way, resulting in a computationally efficient description of general plasmon-molecule interactions. Mutual polarization effects are easily incorporated within a standard ground-state Hartree-Fock computation, and time-dependent simulations carry the same formal computational scaling as real-time time-dependent Hartree-Fock theory. As a proof of principle, we apply this generalized method to the emergence ofmore » a Fano-like resonance in coupled molecule-plasmon systems; this feature is quite sensitive to the nanoparticle-molecule separation and the orientation of the molecule relative to the polarization of the external electric field.« less

Using a computer-based simulation with an artificial intelligence component and discovery learning to formulate training needs for a new technology

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

Hillis, D.R.

A computer-based simulation with an artificial intelligence component and discovery learning was investigated as a method to formulate training needs for new or unfamiliar technologies. Specifically, the study examined if this simulation method would provide for the recognition of applications and knowledge/skills which would be the basis for establishing training needs. The study also examined the effect of field-dependence/independence on recognition of applications and knowledge/skills. A pretest-posttest control group experimental design involving fifty-eight college students from an industrial technology program was used. The study concluded that the simulation was effective in developing recognition of applications and the knowledge/skills for amore » new or unfamiliar technology. And, the simulation's effectiveness for providing this recognition was not limited by an individual's field-dependence/independence.« less

Simulations of nonlinear continuous wave pressure fields in FOCUS

NASA Astrophysics Data System (ADS)

Zhao, Xiaofeng; Hamilton, Mark F.; McGough, Robert J.

2017-03-01

The Khokhlov - Zabolotskaya - Kuznetsov (KZK) equation is a parabolic approximation to the Westervelt equation that models the effects of diffraction, attenuation, and nonlinearity. Although the KZK equation is only valid in the far field of the paraxial region for mildly focused or unfocused transducers, the KZK equation is widely applied in medical ultrasound simulations. For a continuous wave input, the KZK equation is effectively modeled by the Bergen Code [J. Berntsen, Numerical Calculations of Finite Amplitude Sound Beams, in M. F. Hamilton and D. T. Blackstock, editors, Frontiers of Nonlinear Acoustics: Proceedings of 12th ISNA, Elsevier, 1990], which is a finite difference model that utilizes operator splitting. Similar C++ routines have been developed for FOCUS, the `Fast Object-Oriented C++ Ultrasound Simulator' (http://www.egr.msu.edu/˜fultras-web) to calculate nonlinear pressure fields generated by axisymmetric flat circular and spherically focused ultrasound transducers. This new routine complements an existing FOCUS program that models nonlinear ultrasound propagation with the angular spectrum approach [P. T. Christopher and K. J. Parker, J. Acoust. Soc. Am. 90, 488-499 (1991)]. Results obtained from these two nonlinear ultrasound simulation approaches are evaluated and compared for continuous wave linear simulations. The simulation results match closely in the farfield of the paraxial region, but the results differ in the nearfield. The nonlinear pressure field generated by a spherically focused transducer with a peak surface pressure of 0.2MPa radiating in a lossy medium with β = 3.5 is simulated, and the computation times are also evaluated. The nonlinear simulation results demonstrate acceptable agreement in the focal zone. These two related nonlinear simulation approaches are now included with FOCUS to enable convenient simulations of nonlinear pressure fields on desktop and laptop computers.

Computer simulation of electron flow in linear-beam microwave tubes

NASA Astrophysics Data System (ADS)

Kumar, Lalit

1990-12-01

The computer simulation of electron flow in linear-beam microwave tubes, such as a travelling-wave tube (TWT) and klystron, is used for designing and optimising the electron gun and collector and for analysing the large-signal beam-wave interaction phenomenon. Major aspects of simulation of electron flow in static and rf fields present in such tubes are discussed. Some advancements made in this respect and results obtained from computer programs developed by the research group at CEERI for a gridded electron gun, depressed collector, and large-signal analysis of TWT and klystron are presented.

Overview of the Tusas Code for Simulation of Dendritic Solidification

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

Trainer, Amelia J.; Newman, Christopher Kyle; Francois, Marianne M.

2016-01-07

The aim of this project is to conduct a parametric investigation into the modeling of two dimensional dendrite solidification, using the phase field model. Specifically, we use the Tusas code, which is for coupled heat and phase-field simulation of dendritic solidification. Dendritic solidification, which may occur in the presence of an unstable solidification interface, results in treelike microstructures that often grow perpendicular to the rest of the growth front. The interface may become unstable if the enthalpy of the solid material is less than that of the liquid material, or if the solute is less soluble in solid than itmore » is in liquid, potentially causing a partition [1]. A key motivation behind this research is that a broadened understanding of phase-field formulation and microstructural developments can be utilized for macroscopic simulations of phase change. This may be directly implemented as a part of the Telluride project at Los Alamos National Laboratory (LANL), through which a computational additive manufacturing simulation tool is being developed, ultimately to become part of the Advanced Simulation and Computing Program within the U.S. Department of Energy [2].« less

Parallel-Processing Test Bed For Simulation Software

NASA Technical Reports Server (NTRS)

Blech, Richard; Cole, Gary; Townsend, Scott

1996-01-01

Second-generation Hypercluster computing system is multiprocessor test bed for research on parallel algorithms for simulation in fluid dynamics, electromagnetics, chemistry, and other fields with large computational requirements but relatively low input/output requirements. Built from standard, off-shelf hardware readily upgraded as improved technology becomes available. System used for experiments with such parallel-processing concepts as message-passing algorithms, debugging software tools, and computational steering. First-generation Hypercluster system described in "Hypercluster Parallel Processor" (LEW-15283).

Impedance computations and beam-based measurements: A problem of discrepancy

NASA Astrophysics Data System (ADS)

Smaluk, Victor

2018-04-01

High intensity of particle beams is crucial for high-performance operation of modern electron-positron storage rings, both colliders and light sources. The beam intensity is limited by the interaction of the beam with self-induced electromagnetic fields (wake fields) proportional to the vacuum chamber impedance. For a new accelerator project, the total broadband impedance is computed by element-wise wake-field simulations using computer codes. For a machine in operation, the impedance can be measured experimentally using beam-based techniques. In this article, a comparative analysis of impedance computations and beam-based measurements is presented for 15 electron-positron storage rings. The measured data and the predictions based on the computed impedance budgets show a significant discrepancy. Three possible reasons for the discrepancy are discussed: interference of the wake fields excited by a beam in adjacent components of the vacuum chamber, effect of computation mesh size, and effect of insufficient bandwidth of the computed impedance.

Following the Ions through a Mass Spectrometer with Atmospheric Pressure Interface: Simulation of Complete Ion Trajectories from Ion Source to Mass Analyzer.

PubMed

Zhou, Xiaoyu; Ouyang, Zheng

2016-07-19

Ion trajectory simulation is an important and useful tool in instrumentation development for mass spectrometry. Accurate simulation of the ion motion through the mass spectrometer with atmospheric pressure ionization source has been extremely challenging, due to the complexity in gas hydrodynamic flow field across a wide pressure range as well as the computational burden. In this study, we developed a method of generating the gas flow field for an entire mass spectrometer with an atmospheric pressure interface. In combination with the electric force, for the first time simulation of ion trajectories from an atmospheric pressure ion source to a mass analyzer in vacuum has been enabled. A stage-by-stage ion repopulation method has also been implemented for the simulation, which helped to avoid an intolerable computational burden for simulations at high pressure regions while it allowed statistically meaningful results obtained for the mass analyzer. It has been demonstrated to be suitable to identify a joint point for combining the high and low pressure fields solved individually. Experimental characterization has also been done to validate the new method for simulation. Good agreement was obtained between simulated and experimental results for ion transfer though an atmospheric pressure interface with a curtain gas.

Application of computer virtual simulation technology in 3D animation production

NASA Astrophysics Data System (ADS)

Mo, Can

2017-11-01

In the continuous development of computer technology, the application system of virtual simulation technology has been further optimized and improved. It also has been widely used in various fields of social development, such as city construction, interior design, industrial simulation and tourism teaching etc. This paper mainly introduces the virtual simulation technology used in 3D animation. Based on analyzing the characteristics of virtual simulation technology, the application ways and means of this technology in 3D animation are researched. The purpose is to provide certain reference for the 3D effect promotion days after.

Biomolecularmodeling and simulation: a field coming of age

PubMed Central

Schlick, Tamar; Collepardo-Guevara, Rosana; Halvorsen, Leif Arthur; Jung, Segun; Xiao, Xia

2013-01-01

We assess the progress in biomolecular modeling and simulation, focusing on structure prediction and dynamics, by presenting the field’s history, metrics for its rise in popularity, early expressed expectations, and current significant applications. The increases in computational power combined with improvements in algorithms and force fields have led to considerable success, especially in protein folding, specificity of ligand/biomolecule interactions, and interpretation of complex experimental phenomena (e.g. NMR relaxation, protein-folding kinetics and multiple conformational states) through the generation of structural hypotheses and pathway mechanisms. Although far from a general automated tool, structure prediction is notable for proteins and RNA that preceded the experiment, especially by knowledge-based approaches. Thus, despite early unrealistic expectations and the realization that computer technology alone will not quickly bridge the gap between experimental and theoretical time frames, ongoing improvements to enhance the accuracy and scope of modeling and simulation are propelling the field onto a productive trajectory to become full partner with experiment and a field on its own right. PMID:21226976

Use of advanced particle methods in modeling space propulsion and its supersonic expansions

NASA Astrophysics Data System (ADS)

Borner, Arnaud

This research discusses the use of advanced kinetic particle methods such as Molecular Dynamics (MD) and direct simulation Monte Carlo (DSMC) to model space propulsion systems such as electrospray thrusters and their supersonic expansions. MD simulations are performed to model an electrospray thruster for the ionic liquid (IL) EMIM--BF4 using coarse-grained (CG) potentials. The model is initially featuring a constant electric field applied in the longitudinal direction. Two coarse-grained potentials are compared, and the effective-force CG (EFCG) potential is found to predict the formation of the Taylor cone, the cone-jet, and other extrusion modes for similar electric fields and mass flow rates observed in experiments of a IL fed capillary-tip-extractor system better than the simple CG potential. Later, one-dimensional and fully transient three-dimensional electric fields, the latter solving Poisson's equation to take into account the electric field due to space charge at each timestep, are computed by coupling the MD model to a Poisson solver. It is found that the inhomogeneous electric field as well as that of the IL space-charge improve agreement between modeling and experiment. The boundary conditions (BCs) are found to have a substantial impact on the potential and electric field, and the tip BC is introduced and compared to the two previous BCs, named plate and needle, showing good improvement by reducing unrealistically high radial electric fields generated in the vicinity of the capillary tip. The influence of the different boundary condition models on charged species currents as a function of the mass flow rate is studied, and it is found that a constant electric field model gives similar agreement to the more rigorous and computationally expensive tip boundary condition at lower flow rates. However, at higher mass flow rates the MD simulations with the constant electric field produces extruded particles with higher Coulomb energy per ion, consistent with droplet formation. Supersonic expansions to vacuum produce clusters of sufficiently small size that properties such as heat capacities and latent heat of evaporation cannot be described by bulk vapor thermodynamic values. Therefore, MD simulations are performed to compute the evaporation rate of small water clusters as a function of temperature and size and the rates are found to agree with Unimolecular Dissociation Theory (UDT) and Classical Nucleation Theory (CNT). The heat capacities and latent heat of vaporization obtained from Monte-Carlo Canonical-Ensemble (MCCE) simulations are used in DSMC simulations of two experiments that measured Rayleigh scattering and terminal dimer mole fraction of supersonic water-jet expansions. Water-cluster temperature and size are found to be influenced by the use of kinetic rather than thermodynamic heat-capacity and latent-heat values as well as the nucleation model. Additionally, MD simulations of water condensation in a one-dimensional free expansion are performed to simulate the conditions in the core of a plume. We find that the internal structure of the clusters formed depends on the stagnation temperature conditions. Clusters of sizes 21 and 324 are studied in detail, and their radial distribution functions (RDF) are computed and compared to reported RDFs for solid amorphous ice clusters. Dielectric properties of liquid water and water clusters are investigated, and the static dielectric constant, dipole moment autocorrelation function and relative permittivity are computed by means of MD simulations.

Computationally efficient simulation of electrical activity at cell membranes interacting with self-generated and externally imposed electric fields

NASA Astrophysics Data System (ADS)

Agudelo-Toro, Andres; Neef, Andreas

2013-04-01

Objective. We present a computational method that implements a reduced set of Maxwell's equations to allow simulation of cells under realistic conditions: sub-micron cell morphology, a conductive non-homogeneous space and various ion channel properties and distributions. Approach. While a reduced set of Maxwell's equations can be used to couple membrane currents to extra- and intracellular potentials, this approach is rarely taken, most likely because adequate computational tools are missing. By using these equations, and introducing an implicit solver, numerical stability is attained even with large time steps. The time steps are limited only by the time development of the membrane potentials. Main results. This method allows simulation times of tens of minutes instead of weeks, even for complex problems. The extracellular fields are accurately represented, including secondary fields, which originate at inhomogeneities of the extracellular space and can reach several millivolts. We present a set of instructive examples that show how this method can be used to obtain reference solutions for problems, which might not be accurately captured by the traditional approaches. This includes the simulation of realistic magnitudes of extracellular action potential signals in restricted extracellular space. Significance. The electric activity of neurons creates extracellular potentials. Recent findings show that these endogenous fields act back onto the neurons, contributing to the synchronization of population activity. The influence of endogenous fields is also relevant for understanding therapeutic approaches such as transcranial direct current, transcranial magnetic and deep brain stimulation. The mutual interaction between fields and membrane currents is not captured by today's concepts of cellular electrophysiology, including the commonly used activation function, as those concepts are based on isolated membranes in an infinite, isopotential extracellular space. The presented tool makes simulations with detailed morphology and implicit interactions of currents and fields available to the electrophysiology community.

BIM-Sim: Interactive Simulation of Broadband Imaging Using Mie Theory

NASA Astrophysics Data System (ADS)

Berisha, Sebastian; van Dijk, Thomas; Bhargava, Rohit; Carney, P. Scott; Mayerich, David

2017-02-01

Understanding the structure of a scattered electromagnetic (EM) field is critical to improving the imaging process. Mechanisms such as diffraction, scattering, and interference affect an image, limiting the resolution and potentially introducing artifacts. Simulation and visualization of scattered fields thus plays an important role in imaging science. However, the calculation of scattered fields is extremely time-consuming on desktop systems and computationally challenging on task-parallel systems such as supercomputers and cluster systems. In addition, EM fields are high-dimensional, making them difficult to visualize. In this paper, we present a framework for interactively computing and visualizing EM fields scattered by micro and nano-particles. Our software uses graphics hardware for evaluating the field both inside and outside of these particles. We then use Monte-Carlo sampling to reconstruct and visualize the three-dimensional structure of the field, spectral profiles at individual points, the structure of the field at the surface of the particle, and the resulting image produced by an optical system.

Equivalent circuit simulation of HPEM-induced transient responses at nonlinear loads

NASA Astrophysics Data System (ADS)

Kotzev, Miroslav; Bi, Xiaotang; Kreitlow, Matthias; Gronwald, Frank

2017-09-01

In this paper the equivalent circuit modeling of a nonlinearly loaded loop antenna and its transient responses to HPEM field excitations are investigated. For the circuit modeling the general strategy to characterize the nonlinearly loaded antenna by a linear and a nonlinear circuit part is pursued. The linear circuit part can be determined by standard methods of antenna theory and numerical field computation. The modeling of the nonlinear circuit part requires realistic circuit models of the nonlinear loads that are given by Schottky diodes. Combining both parts, appropriate circuit models are obtained and analyzed by means of a standard SPICE circuit simulator. It is the main result that in this way full-wave simulation results can be reproduced. Furthermore it is clearly seen that the equivalent circuit modeling offers considerable advantages with respect to computation speed and also leads to improved physical insights regarding the coupling between HPEM field excitation and nonlinearly loaded loop antenna.

CHARMM additive and polarizable force fields for biophysics and computer-aided drug design.

PubMed

Vanommeslaeghe, K; MacKerell, A D

2015-05-01

Molecular Mechanics (MM) is the method of choice for computational studies of biomolecular systems owing to its modest computational cost, which makes it possible to routinely perform molecular dynamics (MD) simulations on chemical systems of biophysical and biomedical relevance. As one of the main factors limiting the accuracy of MD results is the empirical force field used, the present paper offers a review of recent developments in the CHARMM additive force field, one of the most popular biomolecular force fields. Additionally, we present a detailed discussion of the CHARMM Drude polarizable force field, anticipating a growth in the importance and utilization of polarizable force fields in the near future. Throughout the discussion emphasis is placed on the force fields' parametrization philosophy and methodology. Recent improvements in the CHARMM additive force field are mostly related to newly found weaknesses in the previous generation of additive force fields. Beyond the additive approximation is the newly available CHARMM Drude polarizable force field, which allows for MD simulations of up to 1μs on proteins, DNA, lipids and carbohydrates. Addressing the limitations ensures the reliability of the new CHARMM36 additive force field for the types of calculations that are presently coming into routine computational reach while the availability of the Drude polarizable force fields offers an inherently more accurate model of the underlying physical forces driving macromolecular structures and dynamics. This article is part of a Special Issue entitled "Recent developments of molecular dynamics". Copyright © 2014 Elsevier B.V. All rights reserved.

Improved atomistic simulation of diffusion and sorption in metal oxides

NASA Astrophysics Data System (ADS)

Skouras, E. D.; Burganos, V. N.; Payatakes, A. C.

2001-01-01

Gas diffusion and sorption on the surface of metal oxides are investigated using atomistic simulations, that make use of two different force fields for the description of the intramolecular and intermolecular interactions. MD and MC computations are presented and estimates of the mean residence time, Henry's constant, and the heat of adsorption are provided for various common gases (CO, CO2, O2, CH4, Xe), and semiconducting substrates that hold promise for gas sensor applications (SnO2, BaTiO3). Comparison is made between the performance of a simple, first generation force field (Universal) and a more detailed, second generation field (COMPASS) under the same conditions and the same assumptions regarding the generation of the working configurations. It is found that the two force fields yield qualitatively similar results in all cases examined here. However, direct comparison with experimental data reveals that the accuracy of the COMPASS-based computations is not only higher than that of the first generation force field but exceeds even that of published specialized methods, based on ab initio computations.

Particle-In-Cell simulations of high pressure plasmas using graphics processing units

NASA Astrophysics Data System (ADS)

Gebhardt, Markus; Atteln, Frank; Brinkmann, Ralf Peter; Mussenbrock, Thomas; Mertmann, Philipp; Awakowicz, Peter

2009-10-01

Particle-In-Cell (PIC) simulations are widely used to understand the fundamental phenomena in low-temperature plasmas. Particularly plasmas at very low gas pressures are studied using PIC methods. The inherent drawback of these methods is that they are very time consuming -- certain stability conditions has to be satisfied. This holds even more for the PIC simulation of high pressure plasmas due to the very high collision rates. The simulations take up to very much time to run on standard computers and require the help of computer clusters or super computers. Recent advances in the field of graphics processing units (GPUs) provides every personal computer with a highly parallel multi processor architecture for very little money. This architecture is freely programmable and can be used to implement a wide class of problems. In this paper we present the concepts of a fully parallel PIC simulation of high pressure plasmas using the benefits of GPU programming.

Numerical Simulation of a High Mach Number Jet Flow

NASA Technical Reports Server (NTRS)

Hayder, M. Ehtesham; Turkel, Eli; Mankbadi, Reda R.

1993-01-01

The recent efforts to develop accurate numerical schemes for transition and turbulent flows are motivated, among other factors, by the need for accurate prediction of flow noise. The success of developing high speed civil transport plane (HSCT) is contingent upon our understanding and suppression of the jet exhaust noise. The radiated sound can be directly obtained by solving the full (time-dependent) compressible Navier-Stokes equations. However, this requires computational storage that is beyond currently available machines. This difficulty can be overcome by limiting the solution domain to the near field where the jet is nonlinear and then use acoustic analogy (e.g., Lighthill) to relate the far-field noise to the near-field sources. The later requires obtaining the time-dependent flow field. The other difficulty in aeroacoustics computations is that at high Reynolds numbers the turbulent flow has a large range of scales. Direct numerical simulations (DNS) cannot obtain all the scales of motion at high Reynolds number of technological interest. However, it is believed that the large scale structure is more efficient than the small-scale structure in radiating noise. Thus, one can model the small scales and calculate the acoustically active scales. The large scale structure in the noise-producing initial region of the jet can be viewed as a wavelike nature, the net radiated sound is the net cancellation after integration over space. As such, aeroacoustics computations are highly sensitive to errors in computing the sound sources. It is therefore essential to use a high-order numerical scheme to predict the flow field. The present paper presents the first step in a ongoing effort to predict jet noise. The emphasis here is in accurate prediction of the unsteady flow field. We solve the full time-dependent Navier-Stokes equations by a high order finite difference method. Time accurate spatial simulations of both plane and axisymmetric jet are presented. Jet Mach numbers of 1.5 and 2.1 are considered. Reynolds number in the simulations was about a million. Our numerical model is based on the 2-4 scheme by Gottlieb & Turkel. Bayliss et al. applied the 2-4 scheme in boundary layer computations. This scheme was also used by Ragab and Sheen to study the nonlinear development of supersonic instability waves in a mixing layer. In this study, we present two dimensional direct simulation results for both plane and axisymmetric jets. These results are compared with linear theory predictions. These computations were made for near nozzle exit region and velocity in spanwise/azimuthal direction was assumed to be zero.

Field programmable gate array-assigned complex-valued computation and its limits

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

Bernard-Schwarz, Maria, E-mail: maria.bernardschwarz@ni.com; Institute of Applied Physics, TU Wien, Wiedner Hauptstrasse 8, 1040 Wien; Zwick, Wolfgang

We discuss how leveraging Field Programmable Gate Array (FPGA) technology as part of a high performance computing platform reduces latency to meet the demanding real time constraints of a quantum optics simulation. Implementations of complex-valued operations using fixed point numeric on a Virtex-5 FPGA compare favorably to more conventional solutions on a central processing unit. Our investigation explores the performance of multiple fixed point options along with a traditional 64 bits floating point version. With this information, the lowest execution times can be estimated. Relative error is examined to ensure simulation accuracy is maintained.

A fortran program for Monte Carlo simulation of oil-field discovery sequences

USGS Publications Warehouse

Bohling, Geoffrey C.; Davis, J.C.

1993-01-01

We have developed a program for performing Monte Carlo simulation of oil-field discovery histories. A synthetic parent population of fields is generated as a finite sample from a distribution of specified form. The discovery sequence then is simulated by sampling without replacement from this parent population in accordance with a probabilistic discovery process model. The program computes a chi-squared deviation between synthetic and actual discovery sequences as a function of the parameters of the discovery process model, the number of fields in the parent population, and the distributional parameters of the parent population. The program employs the three-parameter log gamma model for the distribution of field sizes and employs a two-parameter discovery process model, allowing the simulation of a wide range of scenarios. ?? 1993.

Discriminative Random Field Models for Subsurface Contamination Uncertainty Quantification

NASA Astrophysics Data System (ADS)

Arshadi, M.; Abriola, L. M.; Miller, E. L.; De Paolis Kaluza, C.

2017-12-01

Application of flow and transport simulators for prediction of the release, entrapment, and persistence of dense non-aqueous phase liquids (DNAPLs) and associated contaminant plumes is a computationally intensive process that requires specification of a large number of material properties and hydrologic/chemical parameters. Given its computational burden, this direct simulation approach is particularly ill-suited for quantifying both the expected performance and uncertainty associated with candidate remediation strategies under real field conditions. Prediction uncertainties primarily arise from limited information about contaminant mass distributions, as well as the spatial distribution of subsurface hydrologic properties. Application of direct simulation to quantify uncertainty would, thus, typically require simulating multiphase flow and transport for a large number of permeability and release scenarios to collect statistics associated with remedial effectiveness, a computationally prohibitive process. The primary objective of this work is to develop and demonstrate a methodology that employs measured field data to produce equi-probable stochastic representations of a subsurface source zone that capture the spatial distribution and uncertainty associated with key features that control remediation performance (i.e., permeability and contamination mass). Here we employ probabilistic models known as discriminative random fields (DRFs) to synthesize stochastic realizations of initial mass distributions consistent with known, and typically limited, site characterization data. Using a limited number of full scale simulations as training data, a statistical model is developed for predicting the distribution of contaminant mass (e.g., DNAPL saturation and aqueous concentration) across a heterogeneous domain. Monte-Carlo sampling methods are then employed, in conjunction with the trained statistical model, to generate realizations conditioned on measured borehole data. Performance of the statistical model is illustrated through comparisons of generated realizations with the `true' numerical simulations. Finally, we demonstrate how these realizations can be used to determine statistically optimal locations for further interrogation of the subsurface.

Modeling Macro- and Micro-Scale Turbulent Mixing and Chemistry in Engine Exhaust Plumes

NASA Technical Reports Server (NTRS)

Menon, Suresh

1998-01-01

Simulation of turbulent mixing and chemical processes in the near-field plume and plume-vortex regimes has been successfully carried out recently using a reduced gas phase kinetics mechanism which substantially decreased the computational cost. A detailed mechanism including gas phase HOx, NOx, and SOx chemistry between the aircraft exhaust and the ambient air in near-field aircraft plumes is compiled. A reduced mechanism capturing the major chemical pathways is developed. Predictions by the reduced mechanism are found to be in good agreement with those by the detailed mechanism. With the reduced chemistry, the computer CPU time is saved by a factor of more than 3.5 for the near-field plume modeling. Distributions of major chemical species are obtained and analyzed. The computed sensitivities of major species with respect to reaction step are deduced for identification of the dominant gas phase kinetic reaction pathways in the jet plume. Both the near field plume and the plume-vortex regimes were investigated using advanced mixing models. In the near field, a stand-alone mixing model was used to investigate the impact of turbulent mixing on the micro- and macro-scale mixing processes using a reduced reaction kinetics model. The plume-vortex regime was simulated using a large-eddy simulation model. Vortex plume behind Boeing 737 and 747 aircraft was simulated along with relevant kinetics. Many features of the computed flow field show reasonable agreement with data. The entrainment of the engine plumes into the wing tip vortices and also the partial detrainment of the plume were numerically captured. The impact of fluid mechanics on the chemical processes was also studied. Results show that there are significant differences between spatial and temporal simulations especially in the predicted SO3 concentrations. This has important implications for the prediction of sulfuric acid aerosols in the wake and may partly explain the discrepancy between past numerical studies (that employed parabolic or temporal approximations) and the measured data. Finally to address the major uncertainty in the near-field plume modeling related to the plume processing of sulfur compounds and advanced model was developed to evaluate its impact on the chemical processes in the near wake. A comprehensive aerosol model is developed and it is coupled with chemical kinetics and the axisymmetric turbulent jet flow models. The integrated model is used to simulate microphysical processes in the near-field jet plume, including sulfuric acid and water binary homogeneous nucleation, coagulation, non-equilibrium heteromolecular condensation, and sulfur-induced soot activation. The formation and evolution of aerosols are computed and analyzed. The computed results show that a large number of ultra-fine (0.3--0.6 nm in radius) volatile HSO4 - HO embryos are generated in the near-field plume. These embryos further grow in size by self coagulation and condensation. Soot particles can be activated by both heterogeneous nucleation and scavenging of H2SO4-H2O aerosols. These activated soot particles can serve as water condensation nuclei for contrail formation. Conditions under which ice contrails can form behind aircrafts are studied. The sensitivities of the threshold temperature for contrail formation with respect to aircraft propulsion efficiency, relative humidity, and ambient pressure are evaluated. The computed aerosol properties for different extent of fuel sulfur conversion to S(VI) (SO3 and H2SO4) in engine are examined and the results are found to be sensitive to this conversion fraction.

Tools for 3D scientific visualization in computational aerodynamics

NASA Technical Reports Server (NTRS)

Bancroft, Gordon; Plessel, Todd; Merritt, Fergus; Watson, Val

1989-01-01

The purpose is to describe the tools and techniques in use at the NASA Ames Research Center for performing visualization of computational aerodynamics, for example visualization of flow fields from computer simulations of fluid dynamics about vehicles such as the Space Shuttle. The hardware used for visualization is a high-performance graphics workstation connected to a super computer with a high speed channel. At present, the workstation is a Silicon Graphics IRIS 3130, the supercomputer is a CRAY2, and the high speed channel is a hyperchannel. The three techniques used for visualization are post-processing, tracking, and steering. Post-processing analysis is done after the simulation. Tracking analysis is done during a simulation but is not interactive, whereas steering analysis involves modifying the simulation interactively during the simulation. Using post-processing methods, a flow simulation is executed on a supercomputer and, after the simulation is complete, the results of the simulation are processed for viewing. The software in use and under development at NASA Ames Research Center for performing these types of tasks in computational aerodynamics is described. Workstation performance issues, benchmarking, and high-performance networks for this purpose are also discussed as well as descriptions of other hardware for digital video and film recording.

Solubility of NaCl in water by molecular simulation revisited.

PubMed

Aragones, J L; Sanz, E; Vega, C

2012-06-28

In this paper, the solubility of NaCl in water is evaluated by using computer simulations for three different force fields. The condition of chemical equilibrium (i.e., equal chemical potential of the salt in the solid and in the solution) is obtained at room temperature and pressure to determine the solubility of the salt. We used the same methodology that was described in our previous work [E. Sanz and C. Vega, J. Chem. Phys. 126, 014507 (2007)] although several modifications were introduced to improve the accuracy of the calculations. It is found that the predictions of the solubility are quite sensitive to the details of the force field used. Certain force fields underestimate the experimental solubility of NaCl in water by a factor of four, whereas the predictions of other force fields are within 20% of the experimental value. Direct coexistence molecular dynamic simulations were also performed to determine the solubility of the salt. Reasonable agreement was found between the solubility obtained from free energy calculations and that obtained from direct coexistence simulations. This work shows that the evaluation of the solubility of salts in water can now be performed in computer simulations. The solubility depends on the ion-ion, ion-water, and water-water interactions. For this reason, the prediction of the solubility can be quite useful in future work to develop force fields for ions in water.

Discharge Chamber Primary Electron Modeling Activities in Three-Dimensions

NASA Technical Reports Server (NTRS)

Steuber, Thomas J.

2004-01-01

Designing discharge chambers for ion thrusters involves many geometric configuration decisions. Various decisions will impact discharge chamber performance with respect to propellant utilization efficiency, ion production costs, and grid lifetime. These hardware design decisions can benefit from the assistance of computational modeling. Computational modeling for discharge chambers has been limited to two-dimensional codes that leveraged symmetry for interpretation into three-dimensional analysis. This paper presents model development activities towards a three-dimensional discharge chamber simulation to aid discharge chamber design decisions. Specifically, of the many geometric configuration decisions toward attainment of a worthy discharge chamber, this paper focuses on addressing magnetic circuit considerations with a three-dimensional discharge chamber simulation as a tool. With this tool, candidate discharge chamber magnetic circuit designs can be analyzed computationally to gain insight into factors that may influence discharge chamber performance such as: primary electron loss width in magnetic cusps, cathode tip position with respect to the low magnetic field volume, definition of a low magnetic field region, and maintenance of a low magnetic field region across the grid span. Corroborating experimental data will be obtained from mockup hardware tests. Initially, simulated candidate magnetic circuit designs will resemble previous successful thruster designs. To provide opportunity to improve beyond previous performance benchmarks, off-design modifications will be simulated and experimentally tested.

NASA Computational Fluid Dynamics Conference. Volume 1: Sessions 1-6

NASA Technical Reports Server (NTRS)

1989-01-01

Presentations given at the NASA Computational Fluid Dynamics (CFD) Conference held at the NASA Ames Research Center, Moffett Field, California, March 7-9, 1989 are given. Topics covered include research facility overviews of CFD research and applications, validation programs, direct simulation of compressible turbulence, turbulence modeling, advances in Runge-Kutta schemes for solving 3-D Navier-Stokes equations, grid generation and invicid flow computation around aircraft geometries, numerical simulation of rotorcraft, and viscous drag prediction for rotor blades.

Simulation of turbulent separated flows using a novel, evolution-based, eddy-viscosity formulation

NASA Astrophysics Data System (ADS)

Castellucci, Paul

Currently, there exists a lack of confidence in the computational simulation of turbulent separated flows at large Reynolds numbers. The most accurate methods available are too computationally costly to use in engineering applications. Thus, inexpensive models, developed using the Reynolds-averaged Navier-Stokes (RANS) equations, are often extended beyond their applicability. Although these methods will often reproduce integrated quantities within engineering tolerances, such metrics are often insensitive to details within a separated wake, and therefore, poor indicators of simulation fidelity. Using concepts borrowed from large-eddy simulation (LES), a two-equation RANS model is modified to simulate the turbulent wake behind a circular cylinder. This modification involves the computation of one additional scalar field, adding very little to the overall computational cost. When properly inserted into the baseline RANS model, this modification mimics LES in the separated wake, yet reverts to the unmodified form at the cylinder surface. In this manner, superior predictive capability may be achieved without the additional cost of fine spatial resolution associated with LES near solid boundaries. Simulations using modified and baseline RANS models are benchmarked against both LES and experimental data for a circular cylinder wake at Reynolds number 3900. In addition, the computational tool used in this investigation is subject to verification via the Method of Manufactured Solutions. Post-processing of the resultant flow fields includes both mean value and triple-decomposition analysis. These results reveal substantial improvements using the modified system and appear to drive the baseline wake solution toward that of LES, as intended.

3-D MHD disk wind simulations of protostellar jets

NASA Astrophysics Data System (ADS)

Staff, Jan E.; Koning, Nico; Ouyed, Rachid; Tanaka, Kei; Tan, Jonathan C.

2016-01-01

We present the results of large scale, three-dimensional magnetohydrodynamics simulations of disk winds for different initial magnetic field configurations. The jets are followed from the source to distances, which are resolvable by HST and ALMA observations. Our simulations show that jets are heated along their length by many shocks. The mass of the protostar is a free parameter that can be inserted in the post processing of the data, and we apply the simulations to both low mass and high mass protostars. For the latter we also compute the expected diagnostics when the outflow is photoionized by the protostar. We compute the emission lines that are produced, and find excellent agreement with observations. For a one solar mass protostar, we find the jet width to be between 20 and 30 au while the maximum velocities perpendicular to the jet are found to be 100 km s-1. The initially less open magnetic field configuration simulations result in a wider, two-component jet; a cylindrically shaped outer jet surrounding a narrow and much faster, inner jet. For the initially most open magnetic field configuration the kink mode creates a narrow corkscrew-like jet without a clear Keplerian rotation profile and even regions where we observe rotation opposite to the disk (counter-rotating). This is not seen in the less open field configurations.

Optimized Materials From First Principles Simulations: Are We There Yet?

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

Galli, G; Gygi, F

2005-07-26

In the past thirty years, the use of scientific computing has become pervasive in all disciplines: collection and interpretation of most experimental data is carried out using computers, and physical models in computable form, with various degrees of complexity and sophistication, are utilized in all fields of science. However, full prediction of physical and chemical phenomena based on the basic laws of Nature, using computer simulations, is a revolution still in the making, and it involves some formidable theoretical and computational challenges. We illustrate the progress and successes obtained in recent years in predicting fundamental properties of materials in condensedmore » phases and at the nanoscale, using ab-initio, quantum simulations. We also discuss open issues related to the validation of the approximate, first principles theories used in large scale simulations, and the resulting complex interplay between computation and experiment. Finally, we describe some applications, with focus on nanostructures and liquids, both at ambient and under extreme conditions.« less

High performance hybrid functional Petri net simulations of biological pathway models on CUDA.

PubMed

Chalkidis, Georgios; Nagasaki, Masao; Miyano, Satoru

2011-01-01

Hybrid functional Petri nets are a wide-spread tool for representing and simulating biological models. Due to their potential of providing virtual drug testing environments, biological simulations have a growing impact on pharmaceutical research. Continuous research advancements in biology and medicine lead to exponentially increasing simulation times, thus raising the demand for performance accelerations by efficient and inexpensive parallel computation solutions. Recent developments in the field of general-purpose computation on graphics processing units (GPGPU) enabled the scientific community to port a variety of compute intensive algorithms onto the graphics processing unit (GPU). This work presents the first scheme for mapping biological hybrid functional Petri net models, which can handle both discrete and continuous entities, onto compute unified device architecture (CUDA) enabled GPUs. GPU accelerated simulations are observed to run up to 18 times faster than sequential implementations. Simulating the cell boundary formation by Delta-Notch signaling on a CUDA enabled GPU results in a speedup of approximately 7x for a model containing 1,600 cells.

Full-physics 3D heterogeneous simulations of electromagnetic induction fields on level and deformed sea ice

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

Samluk, Jesse P.; Geiger, Cathleen A.; Weiss, Chester J.

In this article we explore simulated responses of electromagnetic (EM) signals relative to in situ field surveys and quantify the effects that different values of conductivity in sea ice have on the EM fields. We compute EM responses of ice types with a three-dimensional (3-D) finite-volume discretization of Maxwell's equations and present 2-D sliced visualizations of their associated EM fields at discrete frequencies. Several interesting observations result: First, since the simulator computes the fields everywhere, each gridcell acts as a receiver within the model volume, and captures the complete, coupled interactions between air, snow, sea ice and sea water asmore » a function of their conductivity; second, visualizations demonstrate how 1-D approximations near deformed ice features are violated. But the most important new finding is that changes in conductivity affect EM field response by modifying the magnitude and spatial patterns (i.e. footprint size and shape) of current density and magnetic fields. These effects are demonstrated through a visual feature we define as 'null lines'. Null line shape is affected by changes in conductivity near material boundaries as well as transmitter location. Our results encourage the use of null lines as a planning tool for better ground-truth field measurements near deformed ice types.« less

Full-physics 3D heterogeneous simulations of electromagnetic induction fields on level and deformed sea ice

DOE PAGES

Samluk, Jesse P.; Geiger, Cathleen A.; Weiss, Chester J.; ...

2015-10-01

In this article we explore simulated responses of electromagnetic (EM) signals relative to in situ field surveys and quantify the effects that different values of conductivity in sea ice have on the EM fields. We compute EM responses of ice types with a three-dimensional (3-D) finite-volume discretization of Maxwell's equations and present 2-D sliced visualizations of their associated EM fields at discrete frequencies. Several interesting observations result: First, since the simulator computes the fields everywhere, each gridcell acts as a receiver within the model volume, and captures the complete, coupled interactions between air, snow, sea ice and sea water asmore » a function of their conductivity; second, visualizations demonstrate how 1-D approximations near deformed ice features are violated. But the most important new finding is that changes in conductivity affect EM field response by modifying the magnitude and spatial patterns (i.e. footprint size and shape) of current density and magnetic fields. These effects are demonstrated through a visual feature we define as 'null lines'. Null line shape is affected by changes in conductivity near material boundaries as well as transmitter location. Our results encourage the use of null lines as a planning tool for better ground-truth field measurements near deformed ice types.« less

Fuel-Air Explosive Simulation of Far-Field Nuclear Airblasts.

DTIC Science & Technology

1979-12-31

Blastwave Simulator," Sixieme Symposium International sur Les A19 plications Militaires de La Simulation de Souffle, Centre D’Etudes de Gramat , Gramat ... Gramat , Gramat , France, p. 4.2.1, June 1979. 207 7............................. 64. Cooperwaithe, M. and Zwisler, W. H., "TIGER Computer Program

DEVELOPMENTS AND APPLICATIONS OF CFD SIMULATIONS OF MICROMETEOROLOGY AND POLLUTION TRANSPORT IN SUPPORT OF AIR QUALITY MODELING

EPA Science Inventory

Development and application of computational fluid dynamics (CFD) simulations are being advanced through case studies for simulating air pollutant concentrations from sources within open fields and within complex urban building environments. CFD applications have been under deve...

Ultracold-atom quantum simulator for attosecond science

NASA Astrophysics Data System (ADS)

Sala, Simon; Förster, Johann; Saenz, Alejandro

2017-01-01

A quantum simulator based on ultracold optically trapped atoms for simulating the physics of atoms and molecules in ultrashort intense laser fields is introduced. The slowing down by about 13 orders of magnitude allows one to watch in slow motion the tunneling and recollision processes that form the heart of attosecond science. The extreme flexibility of the simulator promises a deeper understanding of strong-field physics, especially for many-body systems beyond the reach of classical computers. The quantum simulator can experimentally straightforwardly be realized and is shown to recover the ionization characteristics of atoms in the different regimes of laser-matter interaction.

Study on temperature distribution effect on internal charging by computer simulation

NASA Astrophysics Data System (ADS)

Yi, Zhong

2016-07-01

Internal charging (or deep dielectric charging) is a great threaten to spacecraft. Dielectric conductivity is an important parameter for internal charging and it is sensitive to temperature. Considering the exposed dielectric outside a spacecraft may experience a relatively large temperature range, temperature effect can't be ignored in internal charging assessment. We can see some reporters on techniques of computer simulation of internal charging, but the temperature effect has not been taken into accounts. In this paper, we realize the internal charging simulation with consideration of temperature distribution inside the dielectric. Geant4 is used for charge transportation, and a numerical method is proposed for solving the current reservation equation. The conductivity dependences on temperature, radiation dose rate and intense electric field are considered. Compared to the case of uniform temperature, the internal charging with temperature distribution is more complicated. Results show that temperature distribution can cause electric field distortion within the dielectric. This distortion refers to locally considerable enlargement of electric field. It usually corresponds to the peak electric field which is critical for dielectric breakdown judgment. The peak electric field can emerge inside the dielectric, or appear on the boundary. This improvement of internal charging simulation is beneficial for the assessment of internal charging under multiple factors.

Numerical simulation of NQR/NMR: Applications in quantum computing.

PubMed

Possa, Denimar; Gaudio, Anderson C; Freitas, Jair C C

2011-04-01

A numerical simulation program able to simulate nuclear quadrupole resonance (NQR) as well as nuclear magnetic resonance (NMR) experiments is presented, written using the Mathematica package, aiming especially applications in quantum computing. The program makes use of the interaction picture to compute the effect of the relevant nuclear spin interactions, without any assumption about the relative size of each interaction. This makes the program flexible and versatile, being useful in a wide range of experimental situations, going from NQR (at zero or under small applied magnetic field) to high-field NMR experiments. Some conditions specifically required for quantum computing applications are implemented in the program, such as the possibility of use of elliptically polarized radiofrequency and the inclusion of first- and second-order terms in the average Hamiltonian expansion. A number of examples dealing with simple NQR and quadrupole-perturbed NMR experiments are presented, along with the proposal of experiments to create quantum pseudopure states and logic gates using NQR. The program and the various application examples are freely available through the link http://www.profanderson.net/files/nmr_nqr.php. Copyright © 2011 Elsevier Inc. All rights reserved.

Kinetic Monte Carlo simulations for transient thermal fields: Computational methodology and application to the submicrosecond laser processes in implanted silicon.

PubMed

Fisicaro, G; Pelaz, L; Lopez, P; La Magna, A

2012-09-01

Pulsed laser irradiation of damaged solids promotes ultrafast nonequilibrium kinetics, on the submicrosecond scale, leading to microscopic modifications of the material state. Reliable theoretical predictions of this evolution can be achieved only by simulating particle interactions in the presence of large and transient gradients of the thermal field. We propose a kinetic Monte Carlo (KMC) method for the simulation of damaged systems in the extremely far-from-equilibrium conditions caused by the laser irradiation. The reference systems are nonideal crystals containing point defect excesses, an order of magnitude larger than the equilibrium density, due to a preirradiation ion implantation process. The thermal and, eventual, melting problem is solved within the phase-field methodology, and the numerical solutions for the space- and time-dependent thermal field were then dynamically coupled to the KMC code. The formalism, implementation, and related tests of our computational code are discussed in detail. As an application example we analyze the evolution of the defect system caused by P ion implantation in Si under nanosecond pulsed irradiation. The simulation results suggest a significant annihilation of the implantation damage which can be well controlled by the laser fluence.

Computer simulation studies of anisotropic systems. XXXII. Field-induction of a smectic A phase in a Gay-Berne mesogen

NASA Astrophysics Data System (ADS)

Luckhurst, G. R.; Saielli, G.

2000-03-01

Molecular field theory predicts the induction of a smectic A phase by the application of a field, either magnetic or electric, to a nematic phase. This intriguing behavior results from an enhancement of the orientational order which is coupled to the translational order and so shifts the smectic A-nematic transition. To test this prediction we have investigated a system of Gay-Berne mesogenic molecules subject to an applied field of second rank using isothermal-isobaric Monte Carlo simulations. The results of our calculations are compared with the Kventsel-Luckhurst-Zewdie molecular field theory of smectogens, modified to include the effect of an external field. We have also used the simulations to explore the possibility of inducing more ordered smectic phases with stronger fields.

Three-Dimensional Simulations of Electron Beams Focused by Periodic Permanent Magnets

NASA Technical Reports Server (NTRS)

Kory, Carol L.

1999-01-01

A fully three-dimensional (3D) model of an electron beam focused by a periodic permanent magnet (PPM) stack has been developed. First, the simulation code MAFIA was used to model a PPM stack using the magnetostatic solver. The exact geometry of the magnetic focusing structure was modeled; thus, no approximations were made regarding the off-axis fields. The fields from the static solver were loaded into the 3D particle-in-cell (PIC) solver of MAFIA where fully 3D behavior of the beam was simulated in the magnetic focusing field. The PIC solver computes the time-integration of electromagnetic fields simultaneously with the time integration of the equations of motion of charged particles that move under the influence of those fields. Fields caused by those moving charges are also taken into account; thus, effects like space charge and magnetic forces between particles are fully simulated. The electron beam is simulated by a number of macro-particles. These macro-particles represent a given charge Q amounting to that of several million electrons in order to conserve computational time and memory. Particle motion is unrestricted, so particle trajectories can cross paths and move in three dimensions under the influence of 3D electric and magnetic fields. Correspondingly, there is no limit on the initial current density distribution of the electron beam, nor its density distribution at any time during the simulation. Simulation results including beam current density, percent ripple and percent transmission will be presented, and the effects current, magnetic focusing strength and thermal velocities have on beam behavior will be demonstrated using 3D movies showing the evolution of beam characteristics in time and space. Unlike typical beam optics models, this 3D model allows simulation of asymmetric designs such as non- circularly symmetric electrostatic or magnetic focusing as well as the inclusion of input/output couplers.

A method for three-dimensional modeling of wind-shear environments for flight simulator applications

NASA Technical Reports Server (NTRS)

Bray, R. S.

1984-01-01

A computational method for modeling severe wind shears of the type that have been documented during severe convective atmospheric conditions is offered for use in research and training flight simulation. The procedure was developed with the objectives of operational flexibility and minimum computer load. From one to five, simple down burst wind models can be configured and located to produce the wind field desired for specific simulated flight scenarios. A definition of related turbulence parameters is offered as an additional product of the computations. The use of the method to model several documented examples of severe wind shear is demonstrated.

GPS synchronized power system phase angle measurements

NASA Astrophysics Data System (ADS)

Wilson, Robert E.; Sterlina, Patrick S.

1994-09-01

This paper discusses the use of Global Positioning System (GPS) synchronized equipment for the measurement and analysis of key power system quantities. Two GPS synchronized phasor measurement units (PMU) were installed before testing. It was indicated that PMUs recorded the dynamic response of the power system phase angles when the northern California power grid was excited by the artificial short circuits. Power system planning engineers perform detailed computer generated simulations of the dynamic response of the power system to naturally occurring short circuits. The computer simulations use models of transmission lines, transformers, circuit breakers, and other high voltage components. This work will compare computer simulations of the same event with field measurement.

The investigation of tethered satellite system dynamics

NASA Technical Reports Server (NTRS)

Lorenzini, E.

1985-01-01

The tether control law to retrieve the satellite was modified in order to have a smooth retrieval trajectory of the satellite that minimizes the thruster activation. The satellite thrusters were added to the rotational dynamics computer code and a preliminary control logic was implemented to simulate them during the retrieval maneuver. The high resolution computer code for modelling the three dimensional dynamics of untensioned tether, SLACK3, was made fully operative and a set of computer simulations of possible tether breakages was run. The distribution of the electric field around an electrodynamic tether in vacuo severed at some length from the shuttle was computed with a three dimensional electrodynamic computer code.

Computational algorithms for simulations in atmospheric optics.

PubMed

Konyaev, P A; Lukin, V P

2016-04-20

A computer simulation technique for atmospheric and adaptive optics based on parallel programing is discussed. A parallel propagation algorithm is designed and a modified spectral-phase method for computer generation of 2D time-variant random fields is developed. Temporal power spectra of Laguerre-Gaussian beam fluctuations are considered as an example to illustrate the applications discussed. Implementation of the proposed algorithms using Intel MKL and IPP libraries and NVIDIA CUDA technology is shown to be very fast and accurate. The hardware system for the computer simulation is an off-the-shelf desktop with an Intel Core i7-4790K CPU operating at a turbo-speed frequency up to 5 GHz and an NVIDIA GeForce GTX-960 graphics accelerator with 1024 1.5 GHz processors.

Scalable parallel distance field construction for large-scale applications

DOE PAGES

Yu, Hongfeng; Xie, Jinrong; Ma, Kwan -Liu; ...

2015-10-01

Computing distance fields is fundamental to many scientific and engineering applications. Distance fields can be used to direct analysis and reduce data. In this paper, we present a highly scalable method for computing 3D distance fields on massively parallel distributed-memory machines. Anew distributed spatial data structure, named parallel distance tree, is introduced to manage the level sets of data and facilitate surface tracking overtime, resulting in significantly reduced computation and communication costs for calculating the distance to the surface of interest from any spatial locations. Our method supports several data types and distance metrics from real-world applications. We demonstrate itsmore » efficiency and scalability on state-of-the-art supercomputers using both large-scale volume datasets and surface models. We also demonstrate in-situ distance field computation on dynamic turbulent flame surfaces for a petascale combustion simulation. In conclusion, our work greatly extends the usability of distance fields for demanding applications.« less

Scalable Parallel Distance Field Construction for Large-Scale Applications.

PubMed

Yu, Hongfeng; Xie, Jinrong; Ma, Kwan-Liu; Kolla, Hemanth; Chen, Jacqueline H

2015-10-01

Computing distance fields is fundamental to many scientific and engineering applications. Distance fields can be used to direct analysis and reduce data. In this paper, we present a highly scalable method for computing 3D distance fields on massively parallel distributed-memory machines. A new distributed spatial data structure, named parallel distance tree, is introduced to manage the level sets of data and facilitate surface tracking over time, resulting in significantly reduced computation and communication costs for calculating the distance to the surface of interest from any spatial locations. Our method supports several data types and distance metrics from real-world applications. We demonstrate its efficiency and scalability on state-of-the-art supercomputers using both large-scale volume datasets and surface models. We also demonstrate in-situ distance field computation on dynamic turbulent flame surfaces for a petascale combustion simulation. Our work greatly extends the usability of distance fields for demanding applications.

Kinetic simulations of the stability of a plasma confined by the magnetic field of a current rod

NASA Astrophysics Data System (ADS)

Tonge, J.; Leboeuf, J. N.; Huang, C.; Dawson, J. M.

2003-09-01

The kinetic stability of a plasma in the magnetic field of a current rod is investigated for various temperature and density profiles using three-dimensional particle-in-cell simulations. Such a plasma obeys similar physics to a plasma in a dipole magnetic field, while it is easier to perform computer simulations, and do theoretical analysis, of a plasma in the field of a current rod. Simple energy principle calculations and simulations with a variety of temperature and density profiles show that the plasma is stable to interchange for pressure profiles proportional to r-10/3. As predicted by theory the simulations also show that the density profile will be stationary as long as density is proportional to r-2 even though the temperature profile may not be stable.

Viscous computations of cold air/air flow around scramjet nozzle afterbody

NASA Technical Reports Server (NTRS)

Baysal, Oktay; Engelund, Walter C.

1991-01-01

The flow field in and around the nozzle afterbody section of a hypersonic vehicle was computationally simulated. The compressible, Reynolds averaged, Navier Stokes equations were solved by an implicit, finite volume, characteristic based method. The computational grids were adapted to the flow as the solutions were developing in order to improve the accuracy. The exhaust gases were assumed to be cold. The computational results were obtained for the two dimensional longitudinal plane located at the half span of the internal portion of the nozzle for over expanded and under expanded conditions. Another set of results were obtained, where the three dimensional simulations were performed for a half span nozzle. The surface pressures were successfully compared with the data obtained from the wind tunnel tests. The results help in understanding this complex flow field and, in turn, should help the design of the nozzle afterbody section.

Laboratory simulation of field-aligned currents

NASA Technical Reports Server (NTRS)

Wessel, Frank J.; Rostoker, Norman

1993-01-01

A summary of progress during the period Apr. 1992 to Mar. 1993 is provided. Objectives of the research are (1) to simulate, via laboratory experiments, the three terms of the field-aligned current equation; (2) to simulate auroral-arc formation processes by configuring the boundary conditions of the experimental chamber and plasma parameters to produce highly localized return currents at the end of a field-aligned current system; and (3) to extrapolate these results, using theoretical and computational techniques, to the problem of magnetospheric-ionospheric coupling and to compare them with published literature signatures of auroral-arc phenomena.

Modeling and simulation of dense cloud dispersion in urban areas by means of computational fluid dynamics.

PubMed

Scargiali, F; Grisafi, F; Busciglio, A; Brucato, A

2011-12-15

The formation of toxic heavy clouds as a result of sudden accidental releases from mobile containers, such as road tankers or railway tank cars, may occur inside urban areas so the problem arises of their consequences evaluation. Due to the semi-confined nature of the dispersion site simplified models may often be inappropriate. As an alternative, computational fluid dynamics (CFD) has the potential to provide realistic simulations even for geometrically complex scenarios since the heavy gas dispersion process is described by basic conservation equations with a reduced number of approximations. In the present work a commercial general purpose CFD code (CFX 4.4 by Ansys(®)) is employed for the simulation of dense cloud dispersion in urban areas. The simulation strategy proposed involves a stationary pre-release flow field simulation followed by a dynamic after-release flow and concentration field simulations. In order to try a generalization of results, the computational domain is modeled as a simple network of straight roads with regularly distributed blocks mimicking the buildings. Results show that the presence of buildings lower concentration maxima and enlarge the side spread of the cloud. Dispersion dynamics is also found to be strongly affected by the quantity of heavy-gas released. Copyright © 2011 Elsevier B.V. All rights reserved.

Subgrid or Reynolds stress-modeling for three-dimensional turbulence computations

NASA Technical Reports Server (NTRS)

Rubesin, M. W.

1975-01-01

A review is given of recent advances in two distinct computational methods for evaluating turbulence fields, namely, statistical Reynolds stress modeling and turbulence simulation, where large eddies are followed in time. It is shown that evaluation of the mean Reynolds stresses, rather than use of a scalar eddy viscosity, permits an explanation of streamline curvature effects found in several experiments. Turbulence simulation, with a new volume averaging technique and third-order accurate finite-difference computing is shown to predict the decay of isotropic turbulence in incompressible flow with rather modest computer storage requirements, even at Reynolds numbers of aerodynamic interest.

Simulation study of entropy production in the one-dimensional Vlasov system

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

Dai, Zongliang, E-mail: liangliang1223@gmail.com; Wang, Shaojie

2016-07-15

The coarse-grain averaged distribution function of the one-dimensional Vlasov system is obtained by numerical simulation. The entropy productions in cases of the random field, the linear Landau damping, and the bump-on-tail instability are computed with the coarse-grain averaged distribution function. The computed entropy production is converged with increasing length of coarse-grain average. When the distribution function differs slightly from a Maxwellian distribution, the converged value agrees with the result computed by using the definition of thermodynamic entropy. The length of the coarse-grain average to compute the coarse-grain averaged distribution function is discussed.

Implementation of extended Lagrangian dynamics in GROMACS for polarizable simulations using the classical Drude oscillator model.

PubMed

Lemkul, Justin A; Roux, Benoît; van der Spoel, David; MacKerell, Alexander D

2015-07-15

Explicit treatment of electronic polarization in empirical force fields used for molecular dynamics simulations represents an important advancement in simulation methodology. A straightforward means of treating electronic polarization in these simulations is the inclusion of Drude oscillators, which are auxiliary, charge-carrying particles bonded to the cores of atoms in the system. The additional degrees of freedom make these simulations more computationally expensive relative to simulations using traditional fixed-charge (additive) force fields. Thus, efficient tools are needed for conducting these simulations. Here, we present the implementation of highly scalable algorithms in the GROMACS simulation package that allow for the simulation of polarizable systems using extended Lagrangian dynamics with a dual Nosé-Hoover thermostat as well as simulations using a full self-consistent field treatment of polarization. The performance of systems of varying size is evaluated, showing that the present code parallelizes efficiently and is the fastest implementation of the extended Lagrangian methods currently available for simulations using the Drude polarizable force field. © 2015 Wiley Periodicals, Inc.

Light-Cone Effect of Radiation Fields in Cosmological Radiative Transfer Simulations

NASA Astrophysics Data System (ADS)

Ahn, Kyungjin

2015-02-01

We present a novel method to implement time-delayed propagation of radiation fields in cosmo-logical radiative transfer simulations. Time-delayed propagation of radiation fields requires construction of retarded-time fields by tracking the location and lifetime of radiation sources along the corresponding light-cones. Cosmological radiative transfer simulations have, until now, ignored this "light-cone effect" or implemented ray-tracing methods that are computationally demanding. We show that radiative trans-fer calculation of the time-delayed fields can be easily achieved in numerical simulations when periodic boundary conditions are used, by calculating the time-discretized retarded-time Green's function using the Fast Fourier Transform (FFT) method and convolving it with the source distribution. We also present a direct application of this method to the long-range radiation field of Lyman-Werner band photons, which is important in the high-redshift astrophysics with first stars.

TOPICAL REVIEW: Advances and challenges in computational plasma science

NASA Astrophysics Data System (ADS)

Tang, W. M.; Chan, V. S.

2005-02-01

Scientific simulation, which provides a natural bridge between theory and experiment, is an essential tool for understanding complex plasma behaviour. Recent advances in simulations of magnetically confined plasmas are reviewed in this paper, with illustrative examples, chosen from associated research areas such as microturbulence, magnetohydrodynamics and other topics. Progress has been stimulated, in particular, by the exponential growth of computer speed along with significant improvements in computer technology. The advances in both particle and fluid simulations of fine-scale turbulence and large-scale dynamics have produced increasingly good agreement between experimental observations and computational modelling. This was enabled by two key factors: (a) innovative advances in analytic and computational methods for developing reduced descriptions of physics phenomena spanning widely disparate temporal and spatial scales and (b) access to powerful new computational resources. Excellent progress has been made in developing codes for which computer run-time and problem-size scale well with the number of processors on massively parallel processors (MPPs). Examples include the effective usage of the full power of multi-teraflop (multi-trillion floating point computations per second) MPPs to produce three-dimensional, general geometry, nonlinear particle simulations that have accelerated advances in understanding the nature of turbulence self-regulation by zonal flows. These calculations, which typically utilized billions of particles for thousands of time-steps, would not have been possible without access to powerful present generation MPP computers and the associated diagnostic and visualization capabilities. In looking towards the future, the current results from advanced simulations provide great encouragement for being able to include increasingly realistic dynamics to enable deeper physics insights into plasmas in both natural and laboratory environments. This should produce the scientific excitement which will help to (a) stimulate enhanced cross-cutting collaborations with other fields and (b) attract the bright young talent needed for the future health of the field of plasma science.

Advances and challenges in computational plasma science

NASA Astrophysics Data System (ADS)

Tang, W. M.

2005-02-01

Scientific simulation, which provides a natural bridge between theory and experiment, is an essential tool for understanding complex plasma behaviour. Recent advances in simulations of magnetically confined plasmas are reviewed in this paper, with illustrative examples, chosen from associated research areas such as microturbulence, magnetohydrodynamics and other topics. Progress has been stimulated, in particular, by the exponential growth of computer speed along with significant improvements in computer technology. The advances in both particle and fluid simulations of fine-scale turbulence and large-scale dynamics have produced increasingly good agreement between experimental observations and computational modelling. This was enabled by two key factors: (a) innovative advances in analytic and computational methods for developing reduced descriptions of physics phenomena spanning widely disparate temporal and spatial scales and (b) access to powerful new computational resources. Excellent progress has been made in developing codes for which computer run-time and problem-size scale well with the number of processors on massively parallel processors (MPPs). Examples include the effective usage of the full power of multi-teraflop (multi-trillion floating point computations per second) MPPs to produce three-dimensional, general geometry, nonlinear particle simulations that have accelerated advances in understanding the nature of turbulence self-regulation by zonal flows. These calculations, which typically utilized billions of particles for thousands of time-steps, would not have been possible without access to powerful present generation MPP computers and the associated diagnostic and visualization capabilities. In looking towards the future, the current results from advanced simulations provide great encouragement for being able to include increasingly realistic dynamics to enable deeper physics insights into plasmas in both natural and laboratory environments. This should produce the scientific excitement which will help to (a) stimulate enhanced cross-cutting collaborations with other fields and (b) attract the bright young talent needed for the future health of the field of plasma science.

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

Koniges, A.E.; Craddock, G.G.; Schnack, D.D.

The purpose of the workshop was to assemble workers, both within and outside of the fusion-related computations areas, for discussion regarding the issues of dynamically adaptive gridding. There were three invited talks related to adaptive gridding application experiences in various related fields of computational fluid dynamics (CFD), and nine short talks reporting on the progress of adaptive techniques in the specific areas of scrape-off-layer (SOL) modeling and magnetohydrodynamic (MHD) stability. Adaptive mesh methods have been successful in a number of diverse fields of CFD for over a decade. The method involves dynamic refinement of computed field profiles in a waymore » that disperses uniformly the numerical errors associated with discrete approximations. Because the process optimizes computational effort, adaptive mesh methods can be used to study otherwise the intractable physical problems that involve complex boundary shapes or multiple spatial/temporal scales. Recent results indicate that these adaptive techniques will be required for tokamak fluid-based simulations involving the diverted tokamak SOL modeling and MHD simulations problems related to the highest priority ITER relevant issues.Individual papers are indexed separately on the energy data bases.« less

Flow field prediction in full-scale Carrousel oxidation ditch by using computational fluid dynamics.

PubMed

Yang, Yin; Wu, Yingying; Yang, Xiao; Zhang, Kai; Yang, Jiakuan

2010-01-01

In order to optimize the flow field in a full-scale Carrousel oxidation ditch with many sets of disc aerators operating simultaneously, an experimentally validated numerical tool, based on computational fluid dynamics (CFD), was proposed. A full-scale, closed-loop bioreactor (Carrousel oxidation ditch) in Ping Dingshan Sewage Treatment Plant in Ping Dingshan City, a medium-sized city in Henan Province of China, was evaluated using CFD. Moving wall model was created to simulate many sets of disc aerators which created fluid motion in the ditch. The simulated results were acceptable compared with the experimental data and the following results were obtained: (1) a new method called moving wall model could simulate the flow field in Carrousel oxidation ditch with many sets of disc aerators operating simultaneously. The whole number of cells of grids decreased significantly, thus the calculation amount decreased, and (2) CFD modeling generally characterized the flow pattern in the full-scale tank. 3D simulation could be a good supplement for improving the hydrodynamic performance in oxidation ditch designs.

Computer simulations of plasma-biomolecule and plasma-tissue interactions for a better insight in plasma medicine

NASA Astrophysics Data System (ADS)

Neyts, Erik C.; Yusupov, Maksudbek; Verlackt, Christof C.; Bogaerts, Annemie

2014-07-01

Plasma medicine is a rapidly evolving multidisciplinary field at the intersection of chemistry, biochemistry, physics, biology, medicine and bioengineering. It holds great potential in medical, health care, dentistry, surgical, food treatment and other applications. This multidisciplinary nature and variety of possible applications come along with an inherent and intrinsic complexity. Advancing plasma medicine to the stage that it becomes an everyday tool in its respective fields requires a fundamental understanding of the basic processes, which is lacking so far. However, some major advances have already been made through detailed experiments over the last 15 years. Complementary, computer simulations may provide insight that is difficult—if not impossible—to obtain through experiments. In this review, we aim to provide an overview of the various simulations that have been carried out in the context of plasma medicine so far, or that are relevant for plasma medicine. We focus our attention mostly on atomistic simulations dealing with plasma-biomolecule interactions. We also provide a perspective and tentative list of opportunities for future modelling studies that are likely to further advance the field.

Massively parallel multicanonical simulations

NASA Astrophysics Data System (ADS)

Gross, Jonathan; Zierenberg, Johannes; Weigel, Martin; Janke, Wolfhard

2018-03-01

Generalized-ensemble Monte Carlo simulations such as the multicanonical method and similar techniques are among the most efficient approaches for simulations of systems undergoing discontinuous phase transitions or with rugged free-energy landscapes. As Markov chain methods, they are inherently serial computationally. It was demonstrated recently, however, that a combination of independent simulations that communicate weight updates at variable intervals allows for the efficient utilization of parallel computational resources for multicanonical simulations. Implementing this approach for the many-thread architecture provided by current generations of graphics processing units (GPUs), we show how it can be efficiently employed with of the order of 104 parallel walkers and beyond, thus constituting a versatile tool for Monte Carlo simulations in the era of massively parallel computing. We provide the fully documented source code for the approach applied to the paradigmatic example of the two-dimensional Ising model as starting point and reference for practitioners in the field.

A Cloud-Based Simulation Architecture for Pandemic Influenza Simulation

PubMed Central

Eriksson, Henrik; Raciti, Massimiliano; Basile, Maurizio; Cunsolo, Alessandro; Fröberg, Anders; Leifler, Ola; Ekberg, Joakim; Timpka, Toomas

2011-01-01

High-fidelity simulations of pandemic outbreaks are resource consuming. Cluster-based solutions have been suggested for executing such complex computations. We present a cloud-based simulation architecture that utilizes computing resources both locally available and dynamically rented online. The approach uses the Condor framework for job distribution and management of the Amazon Elastic Computing Cloud (EC2) as well as local resources. The architecture has a web-based user interface that allows users to monitor and control simulation execution. In a benchmark test, the best cost-adjusted performance was recorded for the EC2 H-CPU Medium instance, while a field trial showed that the job configuration had significant influence on the execution time and that the network capacity of the master node could become a bottleneck. We conclude that it is possible to develop a scalable simulation environment that uses cloud-based solutions, while providing an easy-to-use graphical user interface. PMID:22195089

Technology transfer of operator-in-the-loop simulation

NASA Technical Reports Server (NTRS)

Yae, K. H.; Lin, H. C.; Lin, T. C.; Frisch, H. P.

1994-01-01

The technology developed for operator-in-the-loop simulation in space teleoperation has been applied to Caterpillar's backhoe, wheel loader, and off-highway truck. On an SGI workstation, the simulation integrates computer modeling of kinematics and dynamics, real-time computational and visualization, and an interface with the operator through the operator's console. The console is interfaced with the workstation through an IBM-PC in which the operator's commands were digitized and sent through an RS-232 serial port. The simulation gave visual feedback adequate for the operator in the loop, with the camera's field of vision projected on a large screen in multiple view windows. The view control can emulate either stationary or moving cameras. This simulator created an innovative engineering design environment by integrating computer software and hardware with the human operator's interactions. The backhoe simulation has been adopted by Caterpillar in building a virtual reality tool for backhoe design.

Numerical Investigation of Flow in an Over-Expanded Nozzle with Porous Surfaces

NASA Technical Reports Server (NTRS)

Elmiligui, Alaa; Abdol-Hamid, K. S.; Hunter, Craig A.

2005-01-01

A new porous condition has been implemented in the PAB3D solver for simulating the flow over porous surfaces. The newly-added boundary condition is utilized to compute the flow field of a non-axisymmetric, convergent-divergent nozzle incorporating porous cavities for shock-boundary layer interaction control. The nozzle has an expansion ratio (exit area/throat area) of 1.797 and a design nozzle pressure ratio of 8.78. The flow fields for a baseline nozzle (no porosity) and for a nozzle with porous surfaces (10% porosity ratio) are computed for NPR varying from 2.01 to 9.54. Computational model results indicate that the over-expanded nozzle flow was dominated by shock-induced boundary-layer separation. Porous configurations were capable of controlling off-design separation in the nozzle by encouraging stable separation of the exhaust flow. Computational simulation results, wall centerline pressure, mach contours, and thrust efficiency ratio are presented and discussed. Computed results are in excellent agreement with experimental data.

Numerical Investigation of Flow in an Over-expanded Nozzle with Porous Surfaces

NASA Technical Reports Server (NTRS)

Abdol-Hamid, Khaled S.; Elmilingui, Alaa A.; Hunter, Craig A.

2006-01-01

A new porous condition has been implemented in the PAB3D solver for simulating the flow over porous surfaces. The newly-added boundary condition is utilized to compute the flow field of a non-axisymmetric, convergent-divergent nozzle incorporating porous cavities for shock-boundary layer interaction control. The nozzle has an expansion ratio (exit area/throat area) of 1.797 and a design nozzle pressure ratio of 8.78. The flow fields for a baseline nozzle (no porosity) and for a nozzle with porous surfaces (10% porosity ratio) are computed for NPR varying from 2.01 to 9.54. Computational model results indicate that the over-expanded nozzle flow is dominated by shock-induced boundary-layer separation. Porous configurations are capable of controlling off-design separation in the nozzle by encouraging stable separation of the exhaust flow. Computational simulation results, wall centerline pressure, mach contours, and thrust efficiency ratio are presented and discussed. Computed results are in excellent agreement with experimental data.

An experimental and numerical investigation of shock-wave induced turbulent boundary-layer separation at hypersonic speeds

NASA Technical Reports Server (NTRS)

Marvin, J. G.; Horstman, C. C.; Rubesin, M. W.; Coakley, T. J.; Kussoy, M. I.

1975-01-01

An experiment designed to test and guide computations of the interaction of an impinging shock wave with a turbulent boundary layer is described. Detailed mean flow-field and surface data are presented for two shock strengths which resulted in attached and separated flows, respectively. Numerical computations, employing the complete time-averaged Navier-Stokes equations along with algebraic eddy-viscosity and turbulent Prandtl number models to describe shear stress and heat flux, are used to illustrate the dependence of the computations on the particulars of the turbulence models. Models appropriate for zero-pressure-gradient flows predicted the overall features of the flow fields, but were deficient in predicting many of the details of the interaction regions. Improvements to the turbulence model parameters were sought through a combination of detailed data analysis and computer simulations which tested the sensitivity of the solutions to model parameter changes. Computer simulations using these improvements are presented and discussed.

Unsteady flow simulations around complex geometries using stationary or rotating unstructured grids

NASA Astrophysics Data System (ADS)

Sezer-Uzol, Nilay

In this research, the computational analysis of three-dimensional, unsteady, separated, vortical flows around complex geometries is studied by using stationary or moving unstructured grids. Two main engineering problems are investigated. The first problem is the unsteady simulation of a ship airwake, where helicopter operations become even more challenging, by using stationary unstructured grids. The second problem is the unsteady simulation of wind turbine rotor flow fields by using moving unstructured grids which are rotating with the whole three-dimensional rigid rotor geometry. The three dimensional, unsteady, parallel, unstructured, finite volume flow solver, PUMA2, is used for the computational fluid dynamics (CFD) simulations considered in this research. The code is modified to have a moving grid capability to perform three-dimensional, time-dependent rotor simulations. An instantaneous log-law wall model for Large Eddy Simulations is also implemented in PUMA2 to investigate the very large Reynolds number flow fields of rotating blades. To verify the code modifications, several sample test cases are also considered. In addition, interdisciplinary studies, which are aiming to provide new tools and insights to the aerospace and wind energy scientific communities, are done during this research by focusing on the coupling of ship airwake CFD simulations with the helicopter flight dynamics and control analysis, the coupling of wind turbine rotor CFD simulations with the aeroacoustic analysis, and the analysis of these time-dependent and large-scale CFD simulations with the help of a computational monitoring, steering and visualization tool, POSSE.

Numerical investigation of field enhancement by metal nano-particles using a hybrid FDTD-PSTD algorithm.

PubMed

Pernice, W H; Payne, F P; Gallagher, D F

2007-09-03

We present a novel numerical scheme for the simulation of the field enhancement by metal nano-particles in the time domain. The algorithm is based on a combination of the finite-difference time-domain method and the pseudo-spectral time-domain method for dispersive materials. The hybrid solver leads to an efficient subgridding algorithm that does not suffer from spurious field spikes as do FDTD schemes. Simulation of the field enhancement by gold particles shows the expected exponential field profile. The enhancement factors are computed for single particles and particle arrays. Due to the geometry conforming mesh the algorithm is stable for long integration times and thus suitable for the simulation of resonance phenomena in coupled nano-particle structures.

Application of the aeroacoustic analogy to a shrouded, subsonic, radial fan

NASA Astrophysics Data System (ADS)

Buccieri, Bryan M.; Richards, Christopher M.

2016-12-01

A study was conducted to investigate the predictive capability of computational aeroacoustics with respect to a shrouded, subsonic, radial fan. A three dimensional unsteady fluid dynamics simulation was conducted to produce aerodynamic data used as the acoustic source for an aeroacoustics simulation. Two acoustic models were developed: one modeling the forces on the rotating fan blades as a set of rotating dipoles located at the center of mass of each fan blade and one modeling the forces on the stationary fan shroud as a field of distributed stationary dipoles. Predicted acoustic response was compared to experimental data measured at two operating speeds using three different outlet restrictions. The blade source model predicted overall far field sound power levels within 5 dB averaged over the six different operating conditions while the shroud model predicted overall far field sound power levels within 7 dB averaged over the same conditions. Doubling the density of the computational fluids mesh and using a scale adaptive simulation turbulence model increased broadband noise accuracy. However, computation time doubled and the accuracy of the overall sound power level prediction improved by only 1 dB.

Impedance computations and beam-based measurements: A problem of discrepancy

DOE PAGES

Smaluk, Victor

2018-04-21

High intensity of particle beams is crucial for high-performance operation of modern electron-positron storage rings, both colliders and light sources. The beam intensity is limited by the interaction of the beam with self-induced electromagnetic fields (wake fields) proportional to the vacuum chamber impedance. For a new accelerator project, the total broadband impedance is computed by element-wise wake-field simulations using computer codes. For a machine in operation, the impedance can be measured experimentally using beam-based techniques. In this article, a comparative analysis of impedance computations and beam-based measurements is presented for 15 electron-positron storage rings. The measured data and the predictionsmore » based on the computed impedance budgets show a significant discrepancy. For this article, three possible reasons for the discrepancy are discussed: interference of the wake fields excited by a beam in adjacent components of the vacuum chamber, effect of computation mesh size, and effect of insufficient bandwidth of the computed impedance.« less

Impedance computations and beam-based measurements: A problem of discrepancy

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

Smaluk, Victor

High intensity of particle beams is crucial for high-performance operation of modern electron-positron storage rings, both colliders and light sources. The beam intensity is limited by the interaction of the beam with self-induced electromagnetic fields (wake fields) proportional to the vacuum chamber impedance. For a new accelerator project, the total broadband impedance is computed by element-wise wake-field simulations using computer codes. For a machine in operation, the impedance can be measured experimentally using beam-based techniques. In this article, a comparative analysis of impedance computations and beam-based measurements is presented for 15 electron-positron storage rings. The measured data and the predictionsmore » based on the computed impedance budgets show a significant discrepancy. For this article, three possible reasons for the discrepancy are discussed: interference of the wake fields excited by a beam in adjacent components of the vacuum chamber, effect of computation mesh size, and effect of insufficient bandwidth of the computed impedance.« less

Computing simulated endolymphatic flow thermodynamics during the caloric test using normal and hydropic duct models.

PubMed

Rey-Martinez, Jorge; McGarvie, Leigh; Pérez-Fernández, Nicolás

2017-03-01

The obtained simulations support the underlying hypothesis that the hydrostatic caloric drive is dissipated by local convective flow in a hydropic duct. To develop a computerized model to simulate and predict the internal fluid thermodynamic behavior within both normal and hydropic horizontal ducts. This study used a computational fluid dynamics software to simulate the effects of cooling and warming of two geometrical models representing normal and hydropic ducts of one semicircular horizontal canal during 120 s. Temperature maps, vorticity, and velocity fields were successfully obtained to characterize the endolymphatic flow during the caloric test in the developed models. In the normal semicircular canal, a well-defined endolymphatic linear flow was obtained, this flow has an opposite direction depending only on the cooling or warming condition of the simulation. For the hydropic model a non-effective endolymphatic flow was predicted; in this model the velocity and vorticity fields show a non-linear flow, with some vortices formed inside the hydropic duct.

The ReaxFF reactive force-field: Development, applications, and future directions

DOE PAGES

Senftle, Thomas; Hong, Sungwook; Islam, Md Mahbubul; ...

2016-03-04

The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for exploring, developing and optimizing material properties. Methods based on the principles of quantum mechanics (QM), while offering valuable theoretical guidance at the electronic level, are often too computationally intense for simulations that consider the full dynamic evolution of a system. Alternatively, empirical interatomic potentials that are based on classical principles require significantly fewer computational resources, which enables simulations to better describe dynamic processes over longer timeframes and on larger scales. Such methods, however, typically require a predefined connectivity between atoms, precluding simulations that involve reactive events. The ReaxFFmore » method was developed to help bridge this gap. Approaching the gap from the classical side, ReaxFF casts the empirical interatomic potential within a bond-order formalism, thus implicitly describing chemical bonding without expensive QM calculations. As a result, this article provides an overview of the development, application, and future directions of the ReaxFF method.« less

Status of the Electroforming Shield Design (ESD) project

NASA Technical Reports Server (NTRS)

Fletcher, R. E.

1977-01-01

The utilization of a digital computer to augment electrodeposition/electroforming processes in which nonconducting shielding controls local cathodic current distribution is reported. The primary underlying philosophy of the physics of electrodeposition was presented. The technical approach taken to analytically simulate electrolytic tank variables was also included. A FORTRAN computer program has been developed and implemented. The program utilized finite element techniques and electrostatic theory to simulate electropotential fields and ionic transport.

Near-field diffraction from amplitude diffraction gratings: theory, simulation and results

NASA Astrophysics Data System (ADS)

Abedin, Kazi Monowar; Rahman, S. M. Mujibur

2017-08-01

We describe a computer simulation method by which the complete near-field diffract pattern of an amplitude diffraction grating can be generated. The technique uses the method of iterative Fresnel integrals to calculate and generate the diffraction images. Theoretical background as well as the techniques to perform the simulation is described. The program is written in MATLAB, and can be implemented in any ordinary PC. Examples of simulated diffraction images are presented and discussed. The generated images in the far-field where they reduce to Fraunhofer diffraction pattern are also presented for a realistic grating, and compared with the results predicted by the grating equation, which is applicable in the far-field. The method can be used as a tool to teach the complex phenomenon of diffraction in classrooms.

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

Romanov, Gennady

Typically the RFQs are designed using the Parmteq, DesRFQ and other similar specialized codes, which produces the files containing the field and geometrical parameters for every cell. The beam dynamic simulations with these analytical fields a re, of course, ideal realizations of the designed RFQs. The new advanced computing capabilities made it possible to simulate beam and even dark current in the realistic 3D electromagnetic fields in the RFQs that may reflect cavity tuning, presence of tune rs and couplers, RFQ segmentation etc. The paper describes the utilization of full 3D field distribution obtained with CST Studio Suite for beammore » dynamic simulations using both PIC solver of CST Particle Studio and the beam dynamic code TRACK.« less

Collisional transport across the magnetic field in drift-fluid models

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

Madsen, J., E-mail: jmad@fysik.dtu.dk; Naulin, V.; Nielsen, A. H.

2016-03-15

Drift ordered fluid models are widely applied in studies of low-frequency turbulence in the edge and scrape-off layer regions of magnetically confined plasmas. Here, we show how collisional transport across the magnetic field is self-consistently incorporated into drift-fluid models without altering the drift-fluid energy integral. We demonstrate that the inclusion of collisional transport in drift-fluid models gives rise to diffusion of particle density, momentum, and pressures in drift-fluid turbulence models and, thereby, obviates the customary use of artificial diffusion in turbulence simulations. We further derive a computationally efficient, two-dimensional model, which can be time integrated for several turbulence de-correlation timesmore » using only limited computational resources. The model describes interchange turbulence in a two-dimensional plane perpendicular to the magnetic field located at the outboard midplane of a tokamak. The model domain has two regions modeling open and closed field lines. The model employs a computational expedient model for collisional transport. Numerical simulations show good agreement between the full and the simplified model for collisional transport.« less

Modeling, Simulation and Design of Plasmonic Interconnects for On-Chip Signal Processing

DTIC Science & Technology

2011-02-14

integration and computation can be achieved by using the photonic detection devices such as the ultrafast photodectors and nanowire field transistors... infrared to optical frequencies, and their FDTD simulation results are shown in the middle diagram. In the right most diagram, the HSPICE simulation...FDTD simulation. The results tally very well to affirm that plasmonic nanowires can be simulated using circuit simulators like HSPICE to combine the

Adaptive Language Games with Robots

NASA Astrophysics Data System (ADS)

Steels, Luc

2010-11-01

This paper surveys recent research into language evolution using computer simulations and robotic experiments. This field has made tremendous progress in the past decade going from simple simulations of lexicon formation with animallike cybernetic robots to sophisticated grammatical experiments with humanoid robots.

High performance ultrasonic field simulation on complex geometries

NASA Astrophysics Data System (ADS)

Chouh, H.; Rougeron, G.; Chatillon, S.; Iehl, J. C.; Farrugia, J. P.; Ostromoukhov, V.

2016-02-01

Ultrasonic field simulation is a key ingredient for the design of new testing methods as well as a crucial step for NDT inspection simulation. As presented in a previous paper [1], CEA-LIST has worked on the acceleration of these simulations focusing on simple geometries (planar interfaces, isotropic materials). In this context, significant accelerations were achieved on multicore processors and GPUs (Graphics Processing Units), bringing the execution time of realistic computations in the 0.1 s range. In this paper, we present recent works that aim at similar performances on a wider range of configurations. We adapted the physical model used by the CIVA platform to design and implement a new algorithm providing a fast ultrasonic field simulation that yields nearly interactive results for complex cases. The improvements over the CIVA pencil-tracing method include adaptive strategies for pencil subdivisions to achieve a good refinement of the sensor geometry while keeping a reasonable number of ray-tracing operations. Also, interpolation of the times of flight was used to avoid time consuming computations in the impulse response reconstruction stage. To achieve the best performance, our algorithm runs on multi-core superscalar CPUs and uses high performance specialized libraries such as Intel Embree for ray-tracing, Intel MKL for signal processing and Intel TBB for parallelization. We validated the simulation results by comparing them to the ones produced by CIVA on identical test configurations including mono-element and multiple-element transducers, homogeneous, meshed 3D CAD specimens, isotropic and anisotropic materials and wave paths that can involve several interactions with interfaces. We show performance results on complete simulations that achieve computation times in the 1s range.

Towards Full Aircraft Airframe Noise Prediction: Lattice Boltzmann Simulations

NASA Technical Reports Server (NTRS)

Khorrami, Mehdi R.; Fares, Ehab; Casalino, Damiano

2014-01-01

Computational results for an 18%-scale, semi-span Gulfstream aircraft model are presented. Exa Corporation's lattice Boltzmann PowerFLOW(trademark) solver was used to perform time-dependent simulations of the flow field associated with this high-fidelity aircraft model. The simulations were obtained for free-air at a Mach number of 0.2 with the flap deflected at 39 deg (landing configuration). We focused on accurately predicting the prominent noise sources at the flap tips and main landing gear for the two baseline configurations, namely, landing flap setting without and with gear deployed. Capitalizing on the inherently transient nature of the lattice Boltzmann formulation, the complex time-dependent flow features associated with the flap were resolved very accurately and efficiently. To properly simulate the noise sources over a broad frequency range, the tailored grid was very dense near the flap inboard and outboard tips. Extensive comparison of the computed time-averaged and unsteady surface pressures with wind tunnel measurements showed excellent agreement for the global aerodynamic characteristics and the local flow field at the flap inboard and outboard tips and the main landing gear. In particular, the computed fluctuating surface pressure field for the flap agreed well with the measurements in both amplitude and frequency content, indicating that the prominent airframe noise sources at the tips were captured successfully. Gear-flap interaction effects were remarkably well predicted and were shown to affect only the inboard flap tip, altering the steady and unsteady pressure fields in that region. The simulated farfield noise spectra for both baseline configurations, obtained using a Ffowcs-Williams and Hawkings acoustic analogy approach, were shown to be in close agreement with measured values.

Combining cell-based hydrodynamics with hybrid particle-field simulations: efficient and realistic simulation of structuring dynamics.

PubMed

Sevink, G J A; Schmid, F; Kawakatsu, T; Milano, G

2017-02-22

We have extended an existing hybrid MD-SCF simulation technique that employs a coarsening step to enhance the computational efficiency of evaluating non-bonded particle interactions. This technique is conceptually equivalent to the single chain in mean-field (SCMF) method in polymer physics, in the sense that non-bonded interactions are derived from the non-ideal chemical potential in self-consistent field (SCF) theory, after a particle-to-field projection. In contrast to SCMF, however, MD-SCF evolves particle coordinates by the usual Newton's equation of motion. Since collisions are seriously affected by the softening of non-bonded interactions that originates from their evaluation at the coarser continuum level, we have devised a way to reinsert the effect of collisions on the structural evolution. Merging MD-SCF with multi-particle collision dynamics (MPCD), we mimic particle collisions at the level of computational cells and at the same time properly account for the momentum transfer that is important for a realistic system evolution. The resulting hybrid MD-SCF/MPCD method was validated for a particular coarse-grained model of phospholipids in aqueous solution, against reference full-particle simulations and the original MD-SCF model. We additionally implemented and tested an alternative and more isotropic finite difference gradient. Our results show that efficiency is improved by merging MD-SCF with MPCD, as properly accounting for hydrodynamic interactions considerably speeds up the phase separation dynamics, with negligible additional computational costs compared to efficient MD-SCF. This new method enables realistic simulations of large-scale systems that are needed to investigate the applications of self-assembled structures of lipids in nanotechnologies.

Multi-resolution simulation of focused ultrasound propagation through ovine skull from a single-element transducer

NASA Astrophysics Data System (ADS)

Yoon, Kyungho; Lee, Wonhye; Croce, Phillip; Cammalleri, Amanda; Yoo, Seung-Schik

2018-05-01

Transcranial focused ultrasound (tFUS) is emerging as a non-invasive brain stimulation modality. Complicated interactions between acoustic pressure waves and osseous tissue introduce many challenges in the accurate targeting of an acoustic focus through the cranium. Image-guidance accompanied by a numerical simulation is desired to predict the intracranial acoustic propagation through the skull; however, such simulations typically demand heavy computation, which warrants an expedited processing method to provide on-site feedback for the user in guiding the acoustic focus to a particular brain region. In this paper, we present a multi-resolution simulation method based on the finite-difference time-domain formulation to model the transcranial propagation of acoustic waves from a single-element transducer (250 kHz). The multi-resolution approach improved computational efficiency by providing the flexibility in adjusting the spatial resolution. The simulation was also accelerated by utilizing parallelized computation through the graphic processing unit. To evaluate the accuracy of the method, we measured the actual acoustic fields through ex vivo sheep skulls with different sonication incident angles. The measured acoustic fields were compared to the simulation results in terms of focal location, dimensions, and pressure levels. The computational efficiency of the presented method was also assessed by comparing simulation speeds at various combinations of resolution grid settings. The multi-resolution grids consisting of 0.5 and 1.0 mm resolutions gave acceptable accuracy (under 3 mm in terms of focal position and dimension, less than 5% difference in peak pressure ratio) with a speed compatible with semi real-time user feedback (within 30 s). The proposed multi-resolution approach may serve as a novel tool for simulation-based guidance for tFUS applications.

Multi-resolution simulation of focused ultrasound propagation through ovine skull from a single-element transducer.

PubMed

Yoon, Kyungho; Lee, Wonhye; Croce, Phillip; Cammalleri, Amanda; Yoo, Seung-Schik

2018-05-10

Transcranial focused ultrasound (tFUS) is emerging as a non-invasive brain stimulation modality. Complicated interactions between acoustic pressure waves and osseous tissue introduce many challenges in the accurate targeting of an acoustic focus through the cranium. Image-guidance accompanied by a numerical simulation is desired to predict the intracranial acoustic propagation through the skull; however, such simulations typically demand heavy computation, which warrants an expedited processing method to provide on-site feedback for the user in guiding the acoustic focus to a particular brain region. In this paper, we present a multi-resolution simulation method based on the finite-difference time-domain formulation to model the transcranial propagation of acoustic waves from a single-element transducer (250 kHz). The multi-resolution approach improved computational efficiency by providing the flexibility in adjusting the spatial resolution. The simulation was also accelerated by utilizing parallelized computation through the graphic processing unit. To evaluate the accuracy of the method, we measured the actual acoustic fields through ex vivo sheep skulls with different sonication incident angles. The measured acoustic fields were compared to the simulation results in terms of focal location, dimensions, and pressure levels. The computational efficiency of the presented method was also assessed by comparing simulation speeds at various combinations of resolution grid settings. The multi-resolution grids consisting of 0.5 and 1.0 mm resolutions gave acceptable accuracy (under 3 mm in terms of focal position and dimension, less than 5% difference in peak pressure ratio) with a speed compatible with semi real-time user feedback (within 30 s). The proposed multi-resolution approach may serve as a novel tool for simulation-based guidance for tFUS applications.

Pulsed field gradients in simulations of one- and two-dimensional NMR spectra.

PubMed

Meresi, G H; Cuperlovic, M; Palke, W E; Gerig, J T

1999-03-01

A method for the inclusion of the effects of z-axis pulsed field gradients in computer simulations of an arbitrary pulsed NMR experiment with spin (1/2) nuclei is described. Recognizing that the phase acquired by a coherence following the application of a z-axis pulsed field gradient bears a fixed relation to its order and the spatial position of the spins in the sample tube, the sample is regarded as a collection of volume elements, each phase-encoded by a characteristic, spatially dependent precession frequency. The evolution of the sample's density matrix is thus obtained by computing the evolution of the density matrix for each volume element. Following the last gradient pulse, these density matrices are combined to form a composite density matrix which evolves through the rest of the experiment to yield the observable signal. This approach is implemented in a program which includes capabilities for rigorous inclusion of spin relaxation by dipole-dipole, chemical shift anisotropy, and random field mechanisms, plus the effects of arbitrary RF fields. Mathematical procedures for accelerating these calculations are described. The approach is illustrated by simulations of representative one- and two-dimensional NMR experiments. Copyright 1999 Academic Press.

Two methods for transmission line simulation model creation based on time domain measurements

NASA Astrophysics Data System (ADS)

Rinas, D.; Frei, S.

2011-07-01

The emission from transmission lines plays an important role in the electromagnetic compatibility of automotive electronic systems. In a frequency range below 200 MHz radiation from cables is often the dominant emission factor. In higher frequency ranges radiation from PCBs and their housing becomes more relevant. Main sources for this emission are the conducting traces. The established field measurement methods according CISPR 25 for evaluation of emissions suffer from the need to use large anechoic chambers. Furthermore measurement data can not be used for simulation model creation in order to compute the overall fields radiated from a car. In this paper a method to determine the far-fields and a simulation model of radiating transmission lines, esp. cable bundles and conducting traces on planar structures, is proposed. The method measures the electromagnetic near-field above the test object. Measurements are done in time domain in order to get phase information and to reduce measurement time. On the basis of near-field data equivalent source identification can be done. Considering correlations between sources along each conductive structure in model creation process, the model accuracy increases and computational costs can be reduced.

Numerical propulsion system simulation

NASA Technical Reports Server (NTRS)

Lytle, John K.; Remaklus, David A.; Nichols, Lester D.

1990-01-01

The cost of implementing new technology in aerospace propulsion systems is becoming prohibitively expensive. One of the major contributors to the high cost is the need to perform many large scale system tests. Extensive testing is used to capture the complex interactions among the multiple disciplines and the multiple components inherent in complex systems. The objective of the Numerical Propulsion System Simulation (NPSS) is to provide insight into these complex interactions through computational simulations. This will allow for comprehensive evaluation of new concepts early in the design phase before a commitment to hardware is made. It will also allow for rapid assessment of field-related problems, particularly in cases where operational problems were encountered during conditions that would be difficult to simulate experimentally. The tremendous progress taking place in computational engineering and the rapid increase in computing power expected through parallel processing make this concept feasible within the near future. However it is critical that the framework for such simulations be put in place now to serve as a focal point for the continued developments in computational engineering and computing hardware and software. The NPSS concept which is described will provide that framework.

Predicting Flows of Rarefied Gases

NASA Technical Reports Server (NTRS)

LeBeau, Gerald J.; Wilmoth, Richard G.

2005-01-01

DSMC Analysis Code (DAC) is a flexible, highly automated, easy-to-use computer program for predicting flows of rarefied gases -- especially flows of upper-atmospheric, propulsion, and vented gases impinging on spacecraft surfaces. DAC implements the direct simulation Monte Carlo (DSMC) method, which is widely recognized as standard for simulating flows at densities so low that the continuum-based equations of computational fluid dynamics are invalid. DAC enables users to model complex surface shapes and boundary conditions quickly and easily. The discretization of a flow field into computational grids is automated, thereby relieving the user of a traditionally time-consuming task while ensuring (1) appropriate refinement of grids throughout the computational domain, (2) determination of optimal settings for temporal discretization and other simulation parameters, and (3) satisfaction of the fundamental constraints of the method. In so doing, DAC ensures an accurate and efficient simulation. In addition, DAC can utilize parallel processing to reduce computation time. The domain decomposition needed for parallel processing is completely automated, and the software employs a dynamic load-balancing mechanism to ensure optimal parallel efficiency throughout the simulation.

LAVA Simulations for the AIAA Sonic Boom Prediction Workshop

NASA Technical Reports Server (NTRS)

Housman, Jeffrey A.; Sozer, Emre; Moini-Yekta , Shayan; Kiris, Cetin C.

2014-01-01

Computational simulations using the Launch Ascent and Vehicle Aerodynamics (LAVA) framework are presented for the First AIAA Sonic Boom Prediction Workshop test cases. The framework is utilized with both structured overset and unstructured meshing approaches. The three workshop test cases include an axisymmetric body, a Delta Wing-Body model, and a complete low-boom supersonic transport concept. Solution sensitivity to mesh type and sizing, and several numerical convective flux discretization choices are presented and discussed. Favorable comparison between the computational simulations and experimental data of nearand mid-field pressure signatures were obtained.

Improved Force Fields for Peptide Nucleic Acids with Optimized Backbone Torsion Parameters.

PubMed

Jasiński, Maciej; Feig, Michael; Trylska, Joanna

2018-06-06

Peptide nucleic acids are promising nucleic acid analogs for antisense therapies as they can form stable duplex and triplex structures with DNA and RNA. Computational studies of PNA-containing duplexes and triplexes are an important component for guiding their design, yet existing force fields have not been well validated and parametrized with modern computational capabilities. We present updated CHARMM and Amber force fields for PNA that greatly improve the stability of simulated PNA-containing duplexes and triplexes in comparison with experimental structures and allow such systems to be studied on microsecond time scales. The force field modifications focus on reparametrized PNA backbone torsion angles to match high-level quantum mechanics reference energies for a model compound. The microsecond simulations of PNA-PNA, PNA-DNA, PNA-RNA, and PNA-DNA-PNA complexes also allowed a comprehensive analysis of hydration and ion interactions with such systems.

Accurate Computation of Electric Field Enhancement Factors for Metallic Nanoparticles Using the Discrete Dipole Approximation

PubMed Central

2010-01-01

We model the response of nanoscale Ag prolate spheroids to an external uniform static electric field using simulations based on the discrete dipole approximation, in which the spheroid is represented as a collection of polarizable subunits. We compare the results of simulations that employ subunit polarizabilities derived from the Clausius–Mossotti relation with those of simulations that employ polarizabilities that include a local environmental correction for subunits near the spheroid’s surface [Rahmani et al. Opt Lett 27: 2118 (2002)]. The simulations that employ corrected polarizabilities give predictions in very good agreement with exact results obtained by solving Laplace’s equation. In contrast, simulations that employ uncorrected Clausius–Mossotti polarizabilities substantially underestimate the extent of the electric field “hot spot” near the spheroid’s sharp tip, and give predictions for the field enhancement factor near the tip that are 30 to 50% too small. PMID:20672062

Efficient field-theoretic simulation of polymer solutions

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

Villet, Michael C.; Fredrickson, Glenn H., E-mail: ghf@mrl.ucsb.edu; Department of Materials, University of California, Santa Barbara, California 93106

2014-12-14

We present several developments that facilitate the efficient field-theoretic simulation of polymers by complex Langevin sampling. A regularization scheme using finite Gaussian excluded volume interactions is used to derive a polymer solution model that appears free of ultraviolet divergences and hence is well-suited for lattice-discretized field theoretic simulation. We show that such models can exhibit ultraviolet sensitivity, a numerical pathology that dramatically increases sampling error in the continuum lattice limit, and further show that this pathology can be eliminated by appropriate model reformulation by variable transformation. We present an exponential time differencing algorithm for integrating complex Langevin equations for fieldmore » theoretic simulation, and show that the algorithm exhibits excellent accuracy and stability properties for our regularized polymer model. These developments collectively enable substantially more efficient field-theoretic simulation of polymers, and illustrate the importance of simultaneously addressing analytical and numerical pathologies when implementing such computations.« less

Techniques for generation of control and guidance signals derived from optical fields, part 2

NASA Technical Reports Server (NTRS)

Hemami, H.; Mcghee, R. B.; Gardner, S. R.

1971-01-01

The development is reported of a high resolution technique for the detection and identification of landmarks from spacecraft optical fields. By making use of nonlinear regression analysis, a method is presented whereby a sequence of synthetic images produced by a digital computer can be automatically adjusted to provide a least squares approximation to a real image. The convergence of the method is demonstrated by means of a computer simulation for both elliptical and rectangular patterns. Statistical simulation studies with elliptical and rectangular patterns show that the computational techniques developed are able to at least match human pattern recognition capabilities, even in the presence of large amounts of noise. Unlike most pattern recognition techniques, this ability is unaffected by arbitrary pattern rotation, translation, and scale change. Further development of the basic approach may eventually allow a spacecraft or robot vehicle to be provided with an ability to very accurately determine its spatial relationship to arbitrary known objects within its optical field of view.

Experiences in teaching of modeling and simulation with emphasize on equation-based and acausal modeling techniques.

PubMed

Kulhánek, Tomáš; Ježek, Filip; Mateják, Marek; Šilar, Jan; Kofránek, Jří

2015-08-01

This work introduces experiences of teaching modeling and simulation for graduate students in the field of biomedical engineering. We emphasize the acausal and object-oriented modeling technique and we have moved from teaching block-oriented tool MATLAB Simulink to acausal and object oriented Modelica language, which can express the structure of the system rather than a process of computation. However, block-oriented approach is allowed in Modelica language too and students have tendency to express the process of computation. Usage of the exemplar acausal domains and approach allows students to understand the modeled problems much deeper. The causality of the computation is derived automatically by the simulation tool.

A Generic Simulation Framework for Non-Entangled based Experimental Quantum Cryptography and Communication: Quantum Cryptography and Communication Simulator (QuCCs)

NASA Astrophysics Data System (ADS)

Buhari, Abudhahir; Zukarnain, Zuriati Ahmad; Khalid, Roszelinda; Zakir Dato', Wira Jaafar Ahmad

2016-11-01

The applications of quantum information science move towards bigger and better heights for the next generation technology. Especially, in the field of quantum cryptography and quantum computation, the world already witnessed various ground-breaking tangible product and promising results. Quantum cryptography is one of the mature field from quantum mechanics and already available in the markets. The current state of quantum cryptography is still under various researches in order to reach the heights of digital cryptography. The complexity of quantum cryptography is higher due to combination of hardware and software. The lack of effective simulation tool to design and analyze the quantum cryptography experiments delays the reaching distance of the success. In this paper, we propose a framework to achieve an effective non-entanglement based quantum cryptography simulation tool. We applied hybrid simulation technique i.e. discrete event, continuous event and system dynamics. We also highlight the limitations of a commercial photonic simulation tool based experiments. Finally, we discuss ideas for achieving one-stop simulation package for quantum based secure key distribution experiments. All the modules of simulation framework are viewed from the computer science perspective.

Design by Dragging: An Interface for Creative Forward and Inverse Design with Simulation Ensembles

PubMed Central

Coffey, Dane; Lin, Chi-Lun; Erdman, Arthur G.; Keefe, Daniel F.

2014-01-01

We present an interface for exploring large design spaces as encountered in simulation-based engineering, design of visual effects, and other tasks that require tuning parameters of computationally-intensive simulations and visually evaluating results. The goal is to enable a style of design with simulations that feels as-direct-as-possible so users can concentrate on creative design tasks. The approach integrates forward design via direct manipulation of simulation inputs (e.g., geometric properties, applied forces) in the same visual space with inverse design via “tugging” and reshaping simulation outputs (e.g., scalar fields from finite element analysis (FEA) or computational fluid dynamics (CFD)). The interface includes algorithms for interpreting the intent of users’ drag operations relative to parameterized models, morphing arbitrary scalar fields output from FEA and CFD simulations, and in-place interactive ensemble visualization. The inverse design strategy can be extended to use multi-touch input in combination with an as-rigid-as-possible shape manipulation to support rich visual queries. The potential of this new design approach is confirmed via two applications: medical device engineering of a vacuum-assisted biopsy device and visual effects design using a physically based flame simulation. PMID:24051845

Computer-Based Simulation Systems and Role-Playing: An Effective Combination for Fostering Conditional Knowledge.

ERIC Educational Resources Information Center

Shlechter, Theodore M.; And Others

1992-01-01

Examines the effectiveness of SIMNET (Simulation Networking), a virtual reality training simulation system, combined with a program of role-playing activities for helping Army classes to master the conditional knowledge needed for successful field performance. The value of active forms of learning for promoting higher order cognitive thinking is…

Pilot/vehicle model analysis of visual and motion cue requirements in flight simulation. [helicopter hovering

NASA Technical Reports Server (NTRS)

Baron, S.; Lancraft, R.; Zacharias, G.

1980-01-01

The optimal control model (OCM) of the human operator is used to predict the effect of simulator characteristics on pilot performance and workload. The piloting task studied is helicopter hover. Among the simulator characteristics considered were (computer generated) visual display resolution, field of view and time delay.

Demonstrating Computer Simulation Development for Intermediate and Middle School Applications.

ERIC Educational Resources Information Center

Fyffe, Darrel W.; And Others

This discussion of the use of microcomputers to simulate complex situations for classroom use describes the advantages of using simulations, including their adaptability to many subject areas and content fields, their power to explain complex concepts, and their ability to provide variations for individual users. As an example, seven objectives…

Nucleic acids: theory and computer simulation, Y2K.

PubMed

Beveridge, D L; McConnell, K J

2000-04-01

Molecular dynamics simulations on DNA and RNA that include solvent are now being performed under realistic environmental conditions of water activity and salt. Improvements to force-fields and treatments of long-range interactions have significantly increased the reliability of simulations. New studies of sequence effects, axis bending, solvation and conformational transitions have appeared.

Generalized Maintenance Trainer Simulator: Development of Hardware and Software. Final Report.

ERIC Educational Resources Information Center

Towne, Douglas M.; Munro, Allen

A general purpose maintenance trainer, which has the potential to simulate a wide variety of electronic equipments without hardware changes or new computer programs, has been developed and field tested by the Navy. Based on a previous laboratory model, the Generalized Maintenance Trainer Simulator (GMTS) is a relatively low cost trainer that…

Structure of High Latitude Currents in Magnetosphere-Ionosphere Models

NASA Astrophysics Data System (ADS)

Wiltberger, M.; Rigler, E. J.; Merkin, V.; Lyon, J. G.

2017-03-01

Using three resolutions of the Lyon-Fedder-Mobarry global magnetosphere-ionosphere model (LFM) and the Weimer 2005 empirical model we examine the structure of the high latitude field-aligned current patterns. Each resolution was run for the entire Whole Heliosphere Interval which contained two high speed solar wind streams and modest interplanetary magnetic field strengths. Average states of the field-aligned current (FAC) patterns for 8 interplanetary magnetic field clock angle directions are computed using data from these runs. Generally speaking the patterns obtained agree well with results obtained from the Weimer 2005 computing using the solar wind and IMF conditions that correspond to each bin. As the simulation resolution increases the currents become more intense and narrow. A machine learning analysis of the FAC patterns shows that the ratio of Region 1 (R1) to Region 2 (R2) currents decreases as the simulation resolution increases. This brings the simulation results into better agreement with observational predictions and the Weimer 2005 model results. The increase in R2 current strengths also results in the cross polar cap potential (CPCP) pattern being concentrated in higher latitudes. Current-voltage relationships between the R1 and CPCP are quite similar at the higher resolution indicating the simulation is converging on a common solution. We conclude that LFM simulations are capable of reproducing the statistical features of FAC patterns.

Structure of high latitude currents in global magnetospheric-ionospheric models

USGS Publications Warehouse

Wiltberger, M; Rigler, E. J.; Merkin, V; Lyon, J. G

2016-01-01

Using three resolutions of the Lyon-Fedder-Mobarry global magnetosphere-ionosphere model (LFM) and the Weimer 2005 empirical model we examine the structure of the high latitude field-aligned current patterns. Each resolution was run for the entire Whole Heliosphere Interval which contained two high speed solar wind streams and modest interplanetary magnetic field strengths. Average states of the field-aligned current (FAC) patterns for 8 interplanetary magnetic field clock angle directions are computed using data from these runs. Generally speaking the patterns obtained agree well with results obtained from the Weimer 2005 computing using the solar wind and IMF conditions that correspond to each bin. As the simulation resolution increases the currents become more intense and narrow. A machine learning analysis of the FAC patterns shows that the ratio of Region 1 (R1) to Region 2 (R2) currents decreases as the simulation resolution increases. This brings the simulation results into better agreement with observational predictions and the Weimer 2005 model results. The increase in R2 current strengths also results in the cross polar cap potential (CPCP) pattern being concentrated in higher latitudes. Current-voltage relationships between the R1 and CPCP are quite similar at the higher resolution indicating the simulation is converging on a common solution. We conclude that LFM simulations are capable of reproducing the statistical features of FAC patterns.

A brief introduction to computer-intensive methods, with a view towards applications in spatial statistics and stereology.

PubMed

Mattfeldt, Torsten

2011-04-01

Computer-intensive methods may be defined as data analytical procedures involving a huge number of highly repetitive computations. We mention resampling methods with replacement (bootstrap methods), resampling methods without replacement (randomization tests) and simulation methods. The resampling methods are based on simple and robust principles and are largely free from distributional assumptions. Bootstrap methods may be used to compute confidence intervals for a scalar model parameter and for summary statistics from replicated planar point patterns, and for significance tests. For some simple models of planar point processes, point patterns can be simulated by elementary Monte Carlo methods. The simulation of models with more complex interaction properties usually requires more advanced computing methods. In this context, we mention simulation of Gibbs processes with Markov chain Monte Carlo methods using the Metropolis-Hastings algorithm. An alternative to simulations on the basis of a parametric model consists of stochastic reconstruction methods. The basic ideas behind the methods are briefly reviewed and illustrated by simple worked examples in order to encourage novices in the field to use computer-intensive methods. © 2010 The Authors Journal of Microscopy © 2010 Royal Microscopical Society.

Promoting Systems Thinking through Biology Lessons

NASA Astrophysics Data System (ADS)

Riess, Werner; Mischo, Christoph

2010-04-01

This study's goal was to analyze various teaching approaches within the context of natural science lessons, especially in biology. The main focus of the paper lies on the effectiveness of different teaching methods in promoting systems thinking in the field of Education for Sustainable Development. The following methods were incorporated into the study: special lessons designed to promote systems thinking, a computer-simulated scenario on the topic "ecosystem forest," and a combination of both special lessons and the computer simulation. These groups were then compared to a control group. A questionnaire was used to assess systems thinking skills of 424 sixth-grade students of secondary schools in Germany. The assessment differentiated between a conceptual understanding (measured as achievement score) and a reflexive justification (measured as justification score) of systems thinking. The following control variables were used: logical thinking, grades in school, memory span, and motivational goal orientation. Based on the pretest-posttest control group design, only those students who received both special instruction and worked with the computer simulation showed a significant increase in their achievement scores. The justification score increased in the computer simulation condition as well as in the combination of computer simulation and lesson condition. The possibilities and limits of promoting various forms of systems thinking by using realistic computer simulations are discussed.

Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields.

PubMed

Lagardère, Louis; Jolly, Luc-Henri; Lipparini, Filippo; Aviat, Félix; Stamm, Benjamin; Jing, Zhifeng F; Harger, Matthew; Torabifard, Hedieh; Cisneros, G Andrés; Schnieders, Michael J; Gresh, Nohad; Maday, Yvon; Ren, Pengyu Y; Ponder, Jay W; Piquemal, Jean-Philip

2018-01-28

We present Tinker-HP, a massively MPI parallel package dedicated to classical molecular dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) encompassing distributed multipoles electrostatics. Tinker-HP is an evolution of the popular Tinker package code that conserves its simplicity of use and its reference double precision implementation for CPUs. Grounded on interdisciplinary efforts with applied mathematics, Tinker-HP allows for long polarizable MD simulations on large systems up to millions of atoms. We detail in the paper the newly developed extension of massively parallel 3D spatial decomposition to point dipole polarizable models as well as their coupling to efficient Krylov iterative and non-iterative polarization solvers. The design of the code allows the use of various computer systems ranging from laboratory workstations to modern petascale supercomputers with thousands of cores. Tinker-HP proposes therefore the first high-performance scalable CPU computing environment for the development of next generation point dipole PFFs and for production simulations. Strategies linking Tinker-HP to Quantum Mechanics (QM) in the framework of multiscale polarizable self-consistent QM/MD simulations are also provided. The possibilities, performances and scalability of the software are demonstrated via benchmarks calculations using the polarizable AMOEBA force field on systems ranging from large water boxes of increasing size and ionic liquids to (very) large biosystems encompassing several proteins as well as the complete satellite tobacco mosaic virus and ribosome structures. For small systems, Tinker-HP appears to be competitive with the Tinker-OpenMM GPU implementation of Tinker. As the system size grows, Tinker-HP remains operational thanks to its access to distributed memory and takes advantage of its new algorithmic enabling for stable long timescale polarizable simulations. Overall, a several thousand-fold acceleration over a single-core computation is observed for the largest systems. The extension of the present CPU implementation of Tinker-HP to other computational platforms is discussed.

A high precision extrapolation method in multiphase-field model for simulating dendrite growth

NASA Astrophysics Data System (ADS)

Yang, Cong; Xu, Qingyan; Liu, Baicheng

2018-05-01

The phase-field method coupling with thermodynamic data has become a trend for predicting the microstructure formation in technical alloys. Nevertheless, the frequent access to thermodynamic database and calculation of local equilibrium conditions can be time intensive. The extrapolation methods, which are derived based on Taylor expansion, can provide approximation results with a high computational efficiency, and have been proven successful in applications. This paper presents a high precision second order extrapolation method for calculating the driving force in phase transformation. To obtain the phase compositions, different methods in solving the quasi-equilibrium condition are tested, and the M-slope approach is chosen for its best accuracy. The developed second order extrapolation method along with the M-slope approach and the first order extrapolation method are applied to simulate dendrite growth in a Ni-Al-Cr ternary alloy. The results of the extrapolation methods are compared with the exact solution with respect to the composition profile and dendrite tip position, which demonstrate the high precision and efficiency of the newly developed algorithm. To accelerate the phase-field and extrapolation computation, the graphic processing unit (GPU) based parallel computing scheme is developed. The application to large-scale simulation of multi-dendrite growth in an isothermal cross-section has demonstrated the ability of the developed GPU-accelerated second order extrapolation approach for multiphase-field model.

SaaS enabled admission control for MCMC simulation in cloud computing infrastructures

NASA Astrophysics Data System (ADS)

Vázquez-Poletti, J. L.; Moreno-Vozmediano, R.; Han, R.; Wang, W.; Llorente, I. M.

2017-02-01

Markov Chain Monte Carlo (MCMC) methods are widely used in the field of simulation and modelling of materials, producing applications that require a great amount of computational resources. Cloud computing represents a seamless source for these resources in the form of HPC. However, resource over-consumption can be an important drawback, specially if the cloud provision process is not appropriately optimized. In the present contribution we propose a two-level solution that, on one hand, takes advantage of approximate computing for reducing the resource demand and on the other, uses admission control policies for guaranteeing an optimal provision to running applications.

μ-PIV measurements of the ensemble flow fields surrounding a migrating semi-infinite bubble.

PubMed

Yamaguchi, Eiichiro; Smith, Bradford J; Gaver, Donald P

2009-08-01

Microscale particle image velocimetry (μ-PIV) measurements of ensemble flow fields surrounding a steadily-migrating semi-infinite bubble through the novel adaptation of a computer controlled linear motor flow control system. The system was programmed to generate a square wave velocity input in order to produce accurate constant bubble propagation repeatedly and effectively through a fused glass capillary tube. We present a novel technique for re-positioning of the coordinate axis to the bubble tip frame of reference in each instantaneous field through the analysis of the sudden change of standard deviation of centerline velocity profiles across the bubble interface. Ensemble averages were then computed in this bubble tip frame of reference. Combined fluid systems of water/air, glycerol/air, and glycerol/Si-oil were used to investigate flows comparable to computational simulations described in Smith and Gaver (2008) and to past experimental observations of interfacial shape. Fluorescent particle images were also analyzed to measure the residual film thickness trailing behind the bubble. The flow fields and film thickness agree very well with the computational simulations as well as existing experimental and analytical results. Particle accumulation and migration associated with the flow patterns near the bubble tip after long experimental durations are discussed as potential sources of error in the experimental method.

Determination of partial molar volumes from free energy perturbation theory†

PubMed Central

Vilseck, Jonah Z.; Tirado-Rives, Julian

2016-01-01

Partial molar volume is an important thermodynamic property that gives insights into molecular size and intermolecular interactions in solution. Theoretical frameworks for determining the partial molar volume (V°) of a solvated molecule generally apply Scaled Particle Theory or Kirkwood–Buff theory. With the current abilities to perform long molecular dynamics and Monte Carlo simulations, more direct methods are gaining popularity, such as computing V° directly as the difference in computed volume from two simulations, one with a solute present and another without. Thermodynamically, V° can also be determined as the pressure derivative of the free energy of solvation in the limit of infinite dilution. Both approaches are considered herein with the use of free energy perturbation (FEP) calculations to compute the necessary free energies of solvation at elevated pressures. Absolute and relative partial molar volumes are computed for benzene and benzene derivatives using the OPLS-AA force field. The mean unsigned error for all molecules is 2.8 cm3 mol−1. The present methodology should find use in many contexts such as the development and testing of force fields for use in computer simulations of organic and biomolecular systems, as a complement to related experimental studies, and to develop a deeper understanding of solute–solvent interactions. PMID:25589343

Determination of partial molar volumes from free energy perturbation theory.

PubMed

Vilseck, Jonah Z; Tirado-Rives, Julian; Jorgensen, William L

2015-04-07

Partial molar volume is an important thermodynamic property that gives insights into molecular size and intermolecular interactions in solution. Theoretical frameworks for determining the partial molar volume (V°) of a solvated molecule generally apply Scaled Particle Theory or Kirkwood-Buff theory. With the current abilities to perform long molecular dynamics and Monte Carlo simulations, more direct methods are gaining popularity, such as computing V° directly as the difference in computed volume from two simulations, one with a solute present and another without. Thermodynamically, V° can also be determined as the pressure derivative of the free energy of solvation in the limit of infinite dilution. Both approaches are considered herein with the use of free energy perturbation (FEP) calculations to compute the necessary free energies of solvation at elevated pressures. Absolute and relative partial molar volumes are computed for benzene and benzene derivatives using the OPLS-AA force field. The mean unsigned error for all molecules is 2.8 cm(3) mol(-1). The present methodology should find use in many contexts such as the development and testing of force fields for use in computer simulations of organic and biomolecular systems, as a complement to related experimental studies, and to develop a deeper understanding of solute-solvent interactions.

Optimization of Simplex Atomizer Inlet Port Configuration through Computational Fluid Dynamics and Experimental Study for Aero-Gas Turbine Applications

NASA Astrophysics Data System (ADS)

Marudhappan, Raja; Chandrasekhar, Udayagiri; Hemachandra Reddy, Koni

2017-10-01

The design of plain orifice simplex atomizer for use in the annular combustion system of 1100 kW turbo shaft engine is optimized. The discrete flow field of jet fuel inside the swirl chamber of the atomizer and up to 1.0 mm downstream of the atomizer exit are simulated using commercial Computational Fluid Dynamics (CFD) software. The Euler-Euler multiphase model is used to solve two sets of momentum equations for liquid and gaseous phases and the volume fraction of each phase is tracked throughout the computational domain. The atomizer design is optimized after performing several 2D axis symmetric analyses with swirl and the optimized inlet port design parameters are used for 3D simulation. The Volume Of Fluid (VOF) multiphase model is used in the simulation. The orifice exit diameter is 0.6 mm. The atomizer is fabricated with the optimized geometric parameters. The performance of the atomizer is tested in the laboratory. The experimental observations are compared with the results obtained from 2D and 3D CFD simulations. The simulated velocity components, pressure field, streamlines and air core dynamics along the atomizer axis are compared to previous research works and found satisfactory. The work has led to a novel approach in the design of pressure swirl atomizer.

Multi-phase models for water and thermal management of proton exchange membrane fuel cell: A review

NASA Astrophysics Data System (ADS)

Zhang, Guobin; Jiao, Kui

2018-07-01

The 3D (three-dimensional) multi-phase CFD (computational fluid dynamics) model is widely utilized in optimizing water and thermal management of PEM (proton exchange membrane) fuel cell. However, a satisfactory 3D multi-phase CFD model which is able to simulate the detailed gas and liquid two-phase flow in channels and reflect its effect on performance precisely is still not developed due to the coupling difficulties and computation amount. Meanwhile, the agglomerate model of CL (catalyst layer) should also be added in 3D CFD model so as to better reflect the concentration loss and optimize CL structure in macroscopic scale. Besides, the effect of thermal management is perhaps underestimated in current 3D multi-phase CFD simulations due to the lack of coolant channel in computation domain and constant temperature boundary condition. Therefore, the 3D CFD simulations in cell and stack levels with convection boundary condition are suggested to simulate the water and thermal management more accurately. Nevertheless, with the rapid development of PEM fuel cell, current 3D CFD simulations are far from practical demand, especially at high current density and low to zero humidity and for the novel designs developed recently, such as: metal foam flow field, 3D fine mesh flow field, anode circulation etc.

Velocity field calculation for non-orthogonal numerical grids

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

Flach, G. P.

2015-03-01

Computational grids containing cell faces that do not align with an orthogonal (e.g. Cartesian, cylindrical) coordinate system are routinely encountered in porous-medium numerical simulations. Such grids are referred to in this study as non-orthogonal grids because some cell faces are not orthogonal to a coordinate system plane (e.g. xy, yz or xz plane in Cartesian coordinates). Non-orthogonal grids are routinely encountered at the Savannah River Site in porous-medium flow simulations for Performance Assessments and groundwater flow modeling. Examples include grid lines that conform to the sloping roof of a waste tank or disposal unit in a 2D Performance Assessment simulation,more » and grid surfaces that conform to undulating stratigraphic surfaces in a 3D groundwater flow model. Particle tracking is routinely performed after a porous-medium numerical flow simulation to better understand the dynamics of the flow field and/or as an approximate indication of the trajectory and timing of advective solute transport. Particle tracks are computed by integrating the velocity field from cell to cell starting from designated seed (starting) positions. An accurate velocity field is required to attain accurate particle tracks. However, many numerical simulation codes report only the volumetric flowrate (e.g. PORFLOW) and/or flux (flowrate divided by area) crossing cell faces. For an orthogonal grid, the normal flux at a cell face is a component of the Darcy velocity vector in the coordinate system, and the pore velocity for particle tracking is attained by dividing by water content. For a non-orthogonal grid, the flux normal to a cell face that lies outside a coordinate plane is not a true component of velocity with respect to the coordinate system. Nonetheless, normal fluxes are often taken as Darcy velocity components, either naively or with accepted approximation. To enable accurate particle tracking or otherwise present an accurate depiction of the velocity field for a non-orthogonal grid, Darcy velocity components are rigorously derived in this study from normal fluxes to cell faces, which are assumed to be provided by or readily computed from porous-medium simulation code output. The normal fluxes are presumed to satisfy mass balances for every computational cell, and if so, the derived velocity fields are consistent with these mass balances. Derivations are provided for general two-dimensional quadrilateral and three-dimensional hexagonal systems, and for the commonly encountered special cases of perfectly vertical side faces in 2D and 3D and a rectangular footprint in 3D.« less

Zero-gravity movement studies

NASA Technical Reports Server (NTRS)

Badler, N. I.; Fishwick, P.; Taft, N.; Agrawala, M.

1985-01-01

The use of computer graphics to simulate the movement of articulated animals and mechanisms has a number of uses ranging over many fields. Human motion simulation systems can be useful in education, medicine, anatomy, physiology, and dance. In biomechanics, computer displays help to understand and analyze performance. Simulations can be used to help understand the effect of external or internal forces. Similarly, zero-gravity simulation systems should provide a means of designing and exploring the capabilities of hypothetical zero-gravity situations before actually carrying out such actions. The advantage of using a simulation of the motion is that one can experiment with variations of a maneuver before attempting to teach it to an individual. The zero-gravity motion simulation problem can be divided into two broad areas: human movement and behavior in zero-gravity, and simulation of articulated mechanisms.

Numerical Investigation of Plasma Detachment in Magnetic Nozzle Experiments

NASA Technical Reports Server (NTRS)

Sankaran, Kamesh; Polzin, Kurt A.

2008-01-01

At present there exists no generally accepted theoretical model that provides a consistent physical explanation of plasma detachment from an externally-imposed magnetic nozzle. To make progress towards that end, simulation of plasma flow in the magnetic nozzle of an arcjet experiment is performed using a multidimensional numerical simulation tool that includes theoretical models of the various dispersive and dissipative processes present in the plasma. This is an extension of the simulation tool employed in previous work by Sankaran et al. The aim is to compare the computational results with various proposed magnetic nozzle detachment theories to develop an understanding of the physical mechanisms that cause detachment. An applied magnetic field topology is obtained using a magnetostatic field solver (see Fig. I), and this field is superimposed on the time-dependent magnetic field induced in the plasma to provide a self-consistent field description. The applied magnetic field and model geometry match those found in experiments by Kuriki and Okada. This geometry is modeled because there is a substantial amount of experimental data that can be compared to the computational results, allowing for validation of the model. In addition, comparison of the simulation results with the experimentally obtained plasma parameters will provide insight into the mechanisms that lead to plasma detachment, revealing how they scale with different input parameters. Further studies will focus on modeling literature experiments both for the purpose of additional code validation and to extract physical insight regarding the mechanisms driving detachment.

A Review of Computational Methods in Materials Science: Examples from Shock-Wave and Polymer Physics

PubMed Central

Steinhauser, Martin O.; Hiermaier, Stefan

2009-01-01

This review discusses several computational methods used on different length and time scales for the simulation of material behavior. First, the importance of physical modeling and its relation to computer simulation on multiscales is discussed. Then, computational methods used on different scales are shortly reviewed, before we focus on the molecular dynamics (MD) method. Here we survey in a tutorial-like fashion some key issues including several MD optimization techniques. Thereafter, computational examples for the capabilities of numerical simulations in materials research are discussed. We focus on recent results of shock wave simulations of a solid which are based on two different modeling approaches and we discuss their respective assets and drawbacks with a view to their application on multiscales. Then, the prospects of computer simulations on the molecular length scale using coarse-grained MD methods are covered by means of examples pertaining to complex topological polymer structures including star-polymers, biomacromolecules such as polyelectrolytes and polymers with intrinsic stiffness. This review ends by highlighting new emerging interdisciplinary applications of computational methods in the field of medical engineering where the application of concepts of polymer physics and of shock waves to biological systems holds a lot of promise for improving medical applications such as extracorporeal shock wave lithotripsy or tumor treatment. PMID:20054467

Measuring excess free energies of self-assembled membrane structures.

PubMed

Norizoe, Yuki; Daoulas, Kostas Ch; Müller, Marcus

2010-01-01

Using computer simulation of a solvent-free, coarse-grained model for amphiphilic membranes, we study the excess free energy of hourglass-shaped connections (i.e., stalks) between two apposed bilayer membranes. In order to calculate the free energy by simulation in the canonical ensemble, we reversibly transfer two apposed bilayers into a configuration with a stalk in three steps. First, we gradually replace the intermolecular interactions by an external, ordering field. The latter is chosen such that the structure of the non-interacting system in this field closely resembles the structure of the original, interacting system in the absence of the external field. The absence of structural changes along this path suggests that it is reversible; a fact which is confirmed by expanded-ensemble simulations. Second, the external, ordering field is changed as to transform the non-interacting system from the apposed bilayer structure to two-bilayers connected by a stalk. The final external field is chosen such that the structure of the non-interacting system resembles the structure of the stalk in the interacting system without a field. On the third branch of the transformation path, we reversibly replace the external, ordering field by non-bonded interactions. Using expanded-ensemble techniques, the free energy change along this reversible path can be obtained with an accuracy of 10(-3)k(B)T per molecule in the n VT-ensemble. Calculating the chemical potential, we obtain the free energy of a stalk in the grandcanonical ensemble, and employing semi-grandcanonical techniques, we calculate the change of the excess free energy upon altering the molecular architecture. This computational strategy can be applied to compute the free energy of self-assembled phases in lipid and copolymer systems, and the excess free energy of defects or interfaces.

Fresnel-region fields and antenna noise-temperature calculations for advanced microwave sounding units

NASA Technical Reports Server (NTRS)

Schmidt, R. F.

1982-01-01

A transition from the antenna noise temperature formulation for extended noise sources in the far-field or Fraunhofer-region of an antenna to one of the intermediate near field or Fresnel-region is discussed. The effort is directed toward microwave antenna simulations and high-speed digital computer analysis of radiometric sounding units used to obtain water vapor and temperature profiles of the atmosphere. Fresnel-region fields are compared at various distances from the aperture. The antenna noise temperature contribution of an annular noise source is computed in the Fresnel-region (D squared/16 lambda) for a 13.2 cm diameter offset-paraboloid aperture at 60 GHz. The time-average Poynting vector is used to effect the computation.

Three dimensional magnetic fields in extra high speed modified Lundell alternators computed by a combined vector-scalar magnetic potential finite element method

NASA Technical Reports Server (NTRS)

Demerdash, N. A.; Wang, R.; Secunde, R.

1992-01-01

A 3D finite element (FE) approach was developed and implemented for computation of global magnetic fields in a 14.3 kVA modified Lundell alternator. The essence of the new method is the combined use of magnetic vector and scalar potential formulations in 3D FEs. This approach makes it practical, using state of the art supercomputer resources, to globally analyze magnetic fields and operating performances of rotating machines which have truly 3D magnetic flux patterns. The 3D FE-computed fields and machine inductances as well as various machine performance simulations of the 14.3 kVA machine are presented in this paper and its two companion papers.

Simulations of acoustic waves in channels and phonation in glottal ducts

NASA Astrophysics Data System (ADS)

Yang, Jubiao; Krane, Michael; Zhang, Lucy

2014-11-01

Numerical simulations of acoustic wave propagation were performed by solving compressible Navier-Stokes equations using finite element method. To avoid numerical contamination of acoustic field induced by non-physical reflections at computational boundaries, a Perfectly Matched Layer (PML) scheme was implemented to attenuate the acoustic waves and their reflections near these boundaries. The acoustic simulation was further combined with the simulation of interaction of vocal fold vibration and glottal flow, using our fully-coupled Immersed Finite Element Method (IFEM) approach, to study phonation in the glottal channel. In order to decouple the aeroelastic and aeroacoustic aspects of phonation, the airway duct used has a uniform cross section with PML properly applied. The dynamics of phonation were then studied by computing the terms of the equations of motion for a control volume comprised of the fluid in the vicinity of the vocal folds. It is shown that the principal dynamics is comprised of the near cancellation of the pressure force driving the flow through the glottis, and the aerodynamic drag on the vocal folds. Aeroacoustic source strengths are also presented, estimated from integral quantities computed in the source region, as well as from the radiated acoustic field.

Controlling the error on target motion through real-time mesh adaptation: Applications to deep brain stimulation.

PubMed

Bui, Huu Phuoc; Tomar, Satyendra; Courtecuisse, Hadrien; Audette, Michel; Cotin, Stéphane; Bordas, Stéphane P A

2018-05-01

An error-controlled mesh refinement procedure for needle insertion simulations is presented. As an example, the procedure is applied for simulations of electrode implantation for deep brain stimulation. We take into account the brain shift phenomena occurring when a craniotomy is performed. We observe that the error in the computation of the displacement and stress fields is localised around the needle tip and the needle shaft during needle insertion simulation. By suitably and adaptively refining the mesh in this region, our approach enables to control, and thus to reduce, the error whilst maintaining a coarser mesh in other parts of the domain. Through academic and practical examples we demonstrate that our adaptive approach, as compared with a uniform coarse mesh, increases the accuracy of the displacement and stress fields around the needle shaft and, while for a given accuracy, saves computational time with respect to a uniform finer mesh. This facilitates real-time simulations. The proposed methodology has direct implications in increasing the accuracy, and controlling the computational expense of the simulation of percutaneous procedures such as biopsy, brachytherapy, regional anaesthesia, or cryotherapy. Moreover, the proposed approach can be helpful in the development of robotic surgeries because the simulation taking place in the control loop of a robot needs to be accurate, and to occur in real time. Copyright © 2018 John Wiley & Sons, Ltd.

Fixed-Charge Atomistic Force Fields for Molecular Dynamics Simulations in the Condensed Phase: An Overview.

PubMed

Riniker, Sereina

2018-03-26

In molecular dynamics or Monte Carlo simulations, the interactions between the particles (atoms) in the system are described by a so-called force field. The empirical functional form of classical fixed-charge force fields dates back to 1969 and remains essentially unchanged. In a fixed-charge force field, the polarization is not modeled explicitly, i.e. the effective partial charges do not change depending on conformation and environment. This simplification allows, however, a dramatic reduction in computational cost compared to polarizable force fields and in particular quantum-chemical modeling. The past decades have shown that simulations employing carefully parametrized fixed-charge force fields can provide useful insights into biological and chemical questions. This overview focuses on the four major force-field families, i.e. AMBER, CHARMM, GROMOS, and OPLS, which are based on the same classical functional form and are continuously improved to the present day. The overview is aimed at readers entering the field of (bio)molecular simulations. More experienced users may find the comparison and historical development of the force-field families interesting.

Performance Predictions for Proposed ILS Facilities at St. Louis Municipal Airport

DOT National Transportation Integrated Search

1978-01-01

The results of computer simulations of performance of proposed ILS facilities on Runway 12L/30R at St. Louis Municipal Airport (Lambert Field) are reported. These simulations indicate that an existing industrial complex located near the runway is com...

A fast analytical undulator model for realistic high-energy FEL simulations

NASA Astrophysics Data System (ADS)

Tatchyn, R.; Cremer, T.

1997-02-01

A number of leading FEL simulation codes used for modeling gain in the ultralong undulators required for SASE saturation in the <100 Å range employ simplified analytical models both for field and error representations. Although it is recognized that both the practical and theoretical validity of such codes could be enhanced by incorporating realistic undulator field calculations, the computational cost of doing this can be prohibitive, especially for point-to-point integration of the equations of motion through each undulator period. In this paper we describe a simple analytical model suitable for modeling realistic permanent magnet (PM), hybrid/PM, and non-PM undulator structures, and discuss selected techniques for minimizing computation time.

Time-Accurate Simulations and Acoustic Analysis of Slat Free-Shear Layer

NASA Technical Reports Server (NTRS)

Khorrami, Mehdi R.; Singer, Bart A.; Berkman, Mert E.

2001-01-01

A detailed computational aeroacoustic analysis of a high-lift flow field is performed. Time-accurate Reynolds Averaged Navier-Stokes (RANS) computations simulate the free shear layer that originates from the slat cusp. Both unforced and forced cases are studied. Preliminary results show that the shear layer is a good amplifier of disturbances in the low to mid-frequency range. The Ffowcs-Williams and Hawkings equation is solved to determine the acoustic field using the unsteady flow data from the RANS calculations. The noise radiated from the excited shear layer has a spectral shape qualitatively similar to that obtained from measurements in a corresponding experimental study of the high-lift system.

Near-field noise of a single-rotation propfan at an angle of attack

NASA Technical Reports Server (NTRS)

Nallasamy, M.; Envia, E.; Clark, B. J.; Groeneweg, J. F.

1990-01-01

The near field noise characteristics of a propfan operating at an angle of attack are examined utilizing the unsteady pressure field obtained from a 3-D Euler simulation of the propfan flowfield. The near field noise is calculated employing three different procedures: a direct computation method in which the noise field is extracted directly from the Euler solution, and two acoustic-analogy-based frequency domain methods which utilize the computed unsteady pressure distribution on the propfan blades as the source term. The inflow angles considered are -0.4, 1.6, and 4.6 degrees. The results of the direct computation method and one of the frequency domain methods show qualitative agreement with measurements. They show that an increase in the inflow angle is accompanied by an increase in the sound pressure level at the outboard wing boom locations and a decrease in the sound pressure level at the (inboard) fuselage locations. The trends in the computed azimuthal directivities of the noise field also conform to the measured and expected results.

BIM-Sim: Interactive Simulation of Broadband Imaging Using Mie Theory

PubMed Central

Berisha, Sebastian; van Dijk, Thomas; Bhargava, Rohit; Carney, P. Scott; Mayerich, David

2017-01-01

Understanding the structure of a scattered electromagnetic (EM) field is critical to improving the imaging process. Mechanisms such as diffraction, scattering, and interference affect an image, limiting the resolution, and potentially introducing artifacts. Simulation and visualization of scattered fields thus plays an important role in imaging science. However, EM fields are high-dimensional, making them time-consuming to simulate, and difficult to visualize. In this paper, we present a framework for interactively computing and visualizing EM fields scattered by micro and nano-particles. Our software uses graphics hardware for evaluating the field both inside and outside of these particles. We then use Monte-Carlo sampling to reconstruct and visualize the three-dimensional structure of the field, spectral profiles at individual points, the structure of the field at the surface of the particle, and the resulting image produced by an optical system. PMID:29170738

Simulation of Turbine Tone Noise Generation Using a Turbomachinery Aerodynamics Solver

NASA Technical Reports Server (NTRS)

VanZante, Dale; Envia, Edmane

2010-01-01

As turbofan engine bypass ratios continue to increase, the contribution of the turbine to the engine noise signature is receiving more attention. Understanding the relative importance of the various turbine noise generation mechanisms and the characteristics of the turbine acoustic transmission loss are essential ingredients in developing robust reduced-order models for predicting the turbine noise signature. A computationally based investigation has been undertaken to help guide the development of a turbine noise prediction capability that does not rely on empiricism. As proof-of-concept for this approach, two highly detailed numerical simulations of the unsteady flow field inside the first stage of a modern high-pressure turbine were carried out. The simulations were computed using TURBO, which is an unsteady Reynolds-Averaged Navier-Stokes code capable of multi-stage simulations. Spectral and modal analysis of the unsteady pressure data from the numerical simulation of the turbine stage show a circumferential modal distribution that is consistent with the Tyler-Sofrin rule. Within the high-pressure turbine, the interaction of velocity, pressure and temperature fluctuations with the downstream blade rows are all possible tone noise source mechanisms. We have taken the initial step in determining the source strength hierarchy by artificially reducing the level of temperature fluctuations in the turbine flowfield. This was accomplished by changing the vane cooling flow temperature in order to mitigate the vane thermal wake in the second of the two simulations. The results indicated that, despite a dramatic change in the vane cooling flow, the computed modal levels changed very little indicating that the contribution of temperature fluctuations to the overall pressure field is rather small compared with the viscous and potential field interaction mechanisms.

Supporting Undergraduate Computer Architecture Students Using a Visual MIPS64 CPU Simulator

ERIC Educational Resources Information Center

Patti, D.; Spadaccini, A.; Palesi, M.; Fazzino, F.; Catania, V.

2012-01-01

The topics of computer architecture are always taught using an Assembly dialect as an example. The most commonly used textbooks in this field use the MIPS64 Instruction Set Architecture (ISA) to help students in learning the fundamentals of computer architecture because of its orthogonality and its suitability for real-world applications. This…

Quantum simulation of quantum field theory using continuous variables

DOE PAGES

Marshall, Kevin; Pooser, Raphael C.; Siopsis, George; ...

2015-12-14

Much progress has been made in the field of quantum computing using continuous variables over the last couple of years. This includes the generation of extremely large entangled cluster states (10,000 modes, in fact) as well as a fault tolerant architecture. This has lead to the point that continuous-variable quantum computing can indeed be thought of as a viable alternative for universal quantum computing. With that in mind, we present a new algorithm for continuous-variable quantum computers which gives an exponential speedup over the best known classical methods. Specifically, this relates to efficiently calculating the scattering amplitudes in scalar bosonicmore » quantum field theory, a problem that is known to be hard using a classical computer. Thus, we give an experimental implementation based on cluster states that is feasible with today's technology.« less

Quantum simulation of quantum field theory using continuous variables

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

Marshall, Kevin; Pooser, Raphael C.; Siopsis, George

Much progress has been made in the field of quantum computing using continuous variables over the last couple of years. This includes the generation of extremely large entangled cluster states (10,000 modes, in fact) as well as a fault tolerant architecture. This has lead to the point that continuous-variable quantum computing can indeed be thought of as a viable alternative for universal quantum computing. With that in mind, we present a new algorithm for continuous-variable quantum computers which gives an exponential speedup over the best known classical methods. Specifically, this relates to efficiently calculating the scattering amplitudes in scalar bosonicmore » quantum field theory, a problem that is known to be hard using a classical computer. Thus, we give an experimental implementation based on cluster states that is feasible with today's technology.« less

Electrostatic Solvation Free Energy of Amino Acid Side Chain Analogs: Implications for the Validity of Electrostatic Linear Response in Water

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

Lin, Bin; Pettitt, Bernard M.

Electrostatic free energies of solvation for 15 neutral amino acid side chain analogs are computed. We compare three methods of varying computational complexity and accuracy for three force fields: free energy simulations, Poisson-Boltzmann (PB), and linear response approximation (LRA) using AMBER, CHARMM, and OPLSAA force fields. We find that deviations from simulation start at low charges for solutes. The approximate PB and LRA produce an overestimation of electrostatic solvation free energies for most of molecules studied here. These deviations are remarkably systematic. The variations among force fields are almost as large as the variations found among methods. Our study confirmsmore » that success of the approximate methods for electrostatic solvation free energies comes from their ability to evaluate free energy differences accurately.« less

Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study

NASA Astrophysics Data System (ADS)

Cazade, Pierre-André; Tran, Halina; Bereau, Tristan; Das, Akshaya K.; Kläsi, Felix; Hamm, Peter; Meuwly, Markus

2015-06-01

The solvent dynamics around fluorinated acetonitrile is characterized by 2-dimensional infrared spectroscopy and atomistic simulations. The lineshape of the linear infrared spectrum is better captured by semiempirical (density functional tight binding) mixed quantum mechanical/molecular mechanics simulations, whereas force field simulations with multipolar interactions yield lineshapes that are significantly too narrow. For the solvent dynamics, a relatively slow time scale of 2 ps is found from the experiments and supported by the mixed quantum mechanical/molecular mechanics simulations. With multipolar force fields fitted to the available thermodynamical data, the time scale is considerably faster—on the 0.5 ps time scale. The simulations provide evidence for a well established CF-HOH hydrogen bond (population of 25%) which is found from the radial distribution function g(r) from both, force field and quantum mechanics/molecular mechanics simulations.

Ocean Wave Simulation Based on Wind Field

PubMed Central

2016-01-01

Ocean wave simulation has a wide range of applications in movies, video games and training systems. Wind force is the main energy resource for generating ocean waves, which are the result of the interaction between wind and the ocean surface. While numerous methods to handle simulating oceans and other fluid phenomena have undergone rapid development during the past years in the field of computer graphic, few of them consider to construct ocean surface height field from the perspective of wind force driving ocean waves. We introduce wind force to the construction of the ocean surface height field through applying wind field data and wind-driven wave particles. Continual and realistic ocean waves result from the overlap of wind-driven wave particles, and a strategy was proposed to control these discrete wave particles and simulate an endless ocean surface. The results showed that the new method is capable of obtaining a realistic ocean scene under the influence of wind fields at real time rates. PMID:26808718

Ocean Wave Simulation Based on Wind Field.

PubMed

Li, Zhongyi; Wang, Hao

2016-01-01

Ocean wave simulation has a wide range of applications in movies, video games and training systems. Wind force is the main energy resource for generating ocean waves, which are the result of the interaction between wind and the ocean surface. While numerous methods to handle simulating oceans and other fluid phenomena have undergone rapid development during the past years in the field of computer graphic, few of them consider to construct ocean surface height field from the perspective of wind force driving ocean waves. We introduce wind force to the construction of the ocean surface height field through applying wind field data and wind-driven wave particles. Continual and realistic ocean waves result from the overlap of wind-driven wave particles, and a strategy was proposed to control these discrete wave particles and simulate an endless ocean surface. The results showed that the new method is capable of obtaining a realistic ocean scene under the influence of wind fields at real time rates.

Dynamo action and magnetic activity during the pre-main sequence: Influence of rotation and structural changes

NASA Astrophysics Data System (ADS)

Emeriau-Viard, Constance; Brun, Allan Sacha

2017-10-01

During the PMS, structure and rotation rate of stars evolve significantly. We wish to assess the consequences of these drastic changes on stellar dynamo, internal magnetic field topology and activity level by mean of HPC simulations with the ASH code. To answer this question, we develop 3D MHD simulations that represent specific stages of stellar evolution along the PMS. We choose five different models characterized by the radius of their radiative zone following an evolutionary track, from 1 Myr to 50 Myr, computed by a 1D stellar evolution code. We introduce a seed magnetic field in the youngest model and then we spread it through all simulations. First of all, we study the consequences that the increase of rotation rate and the change of geometry of the convective zone have on the dynamo field that exists in the convective envelop. The magnetic energy increases, the topology of the magnetic field becomes more complex and the axisymmetric magnetic field becomes less predominant as the star ages. The computation of the fully convective MHD model shows that a strong dynamo develops with a ratio of magnetic to kinetic energy reaching equipartition and even super-equipartition states in the faster rotating cases. Magnetic fields resulting from our MHD simulations possess a mixed poloidal-toroidal topology with no obvious dominant component. We also study the relaxation of the vestige dynamo magnetic field within the radiative core and found that it satisfies stability criteria. Hence it does not experience a global reconfiguration and instead slowly relaxes by retaining its mixed poloidal-toroidal topology.

Using Reconstructed POD Modes as Turbulent Inflow for LES Wind Turbine Simulations

NASA Astrophysics Data System (ADS)

Nielson, Jordan; Bhaganagar, Kiran; Juttijudata, Vejapong; Sirisup, Sirod

2016-11-01

Currently, in order to get realistic atmospheric effects of turbulence, wind turbine LES simulations require computationally expensive precursor simulations. At times, the precursor simulation is more computationally expensive than the wind turbine simulation. The precursor simulations are important because they capture turbulence in the atmosphere and as stated above, turbulence impacts the power production estimation. On the other hand, POD analysis has been shown to be capable of capturing turbulent structures. The current study was performed to determine the plausibility of using lower dimension models from POD analysis of LES simulations as turbulent inflow to wind turbine LES simulations. The study will aid the wind energy community by lowering the computational cost of full scale wind turbine LES simulations, while maintaining a high level of turbulent information and being able to quickly apply the turbulent inflow to multi turbine wind farms. This will be done by comparing a pure LES precursor wind turbine simulation with simulations that use reduced POD mod inflow conditions. The study shows the feasibility of using lower dimension models as turbulent inflow of LES wind turbine simulations. Overall the power production estimation and velocity field of the wind turbine wake are well captured with small errors.

A heterogeneous system based on GPU and multi-core CPU for real-time fluid and rigid body simulation

NASA Astrophysics Data System (ADS)

da Silva Junior, José Ricardo; Gonzalez Clua, Esteban W.; Montenegro, Anselmo; Lage, Marcos; Dreux, Marcelo de Andrade; Joselli, Mark; Pagliosa, Paulo A.; Kuryla, Christine Lucille

2012-03-01

Computational fluid dynamics in simulation has become an important field not only for physics and engineering areas but also for simulation, computer graphics, virtual reality and even video game development. Many efficient models have been developed over the years, but when many contact interactions must be processed, most models present difficulties or cannot achieve real-time results when executed. The advent of parallel computing has enabled the development of many strategies for accelerating the simulations. Our work proposes a new system which uses some successful algorithms already proposed, as well as a data structure organisation based on a heterogeneous architecture using CPUs and GPUs, in order to process the simulation of the interaction of fluids and rigid bodies. This successfully results in a two-way interaction between them and their surrounding objects. As far as we know, this is the first work that presents a computational collaborative environment which makes use of two different paradigms of hardware architecture for this specific kind of problem. Since our method achieves real-time results, it is suitable for virtual reality, simulation and video game fluid simulation problems.

Retrieving Storm Electric Fields From Aircraft Field Mill Data. Part 2; Applications

NASA Technical Reports Server (NTRS)

Koshak, W. J.; Mach, D. M.; Christian, H. J.; Stewart, M. F.; Bateman, M. G.

2005-01-01

The Lagrange multiplier theory and "pitch down method" developed in Part I of this study are applied to complete the calibration of a Citation aircraft that is instrumented with six field mill sensors. When side constraints related to average fields are used, the method performs well in computer simulations. For mill measurement errors of 1 V/m and a 5 V/m error in the mean fair weather field function, the 3-D storm electric field is retrieved to within an error of about 12%. A side constraint that involves estimating the detailed structure of the fair weather field was also tested using computer simulations. For mill measurement errors of 1 V/m, the method retrieves the 3-D storm field to within an error of about 8% if the fair weather field estimate is typically within 1 V/m of the true fair weather field. Using this side constraint and data from fair weather field maneuvers taken on 29 June 2001, the Citation aircraft was calibrated. The resulting calibration matrix was then used to retrieve storm electric fields during a Citation flight on 2 June 2001. The storm field results are encouraging and agree favorably with the results obtained from earlier calibration analyses that were based on iterative techniques.

A configurable distributed high-performance computing framework for satellite's TDI-CCD imaging simulation

NASA Astrophysics Data System (ADS)

Xue, Bo; Mao, Bingjing; Chen, Xiaomei; Ni, Guoqiang

2010-11-01

This paper renders a configurable distributed high performance computing(HPC) framework for TDI-CCD imaging simulation. It uses strategy pattern to adapt multi-algorithms. Thus, this framework help to decrease the simulation time with low expense. Imaging simulation for TDI-CCD mounted on satellite contains four processes: 1) atmosphere leads degradation, 2) optical system leads degradation, 3) electronic system of TDI-CCD leads degradation and re-sampling process, 4) data integration. Process 1) to 3) utilize diversity data-intensity algorithms such as FFT, convolution and LaGrange Interpol etc., which requires powerful CPU. Even uses Intel Xeon X5550 processor, regular series process method takes more than 30 hours for a simulation whose result image size is 1500 * 1462. With literature study, there isn't any mature distributing HPC framework in this field. Here we developed a distribute computing framework for TDI-CCD imaging simulation, which is based on WCF[1], uses Client/Server (C/S) layer and invokes the free CPU resources in LAN. The server pushes the process 1) to 3) tasks to those free computing capacity. Ultimately we rendered the HPC in low cost. In the computing experiment with 4 symmetric nodes and 1 server , this framework reduced about 74% simulation time. Adding more asymmetric nodes to the computing network, the time decreased namely. In conclusion, this framework could provide unlimited computation capacity in condition that the network and task management server are affordable. And this is the brand new HPC solution for TDI-CCD imaging simulation and similar applications.

Accelerating three-dimensional FDTD calculations on GPU clusters for electromagnetic field simulation.

PubMed

Nagaoka, Tomoaki; Watanabe, Soichi

2012-01-01

Electromagnetic simulation with anatomically realistic computational human model using the finite-difference time domain (FDTD) method has recently been performed in a number of fields in biomedical engineering. To improve the method's calculation speed and realize large-scale computing with the computational human model, we adapt three-dimensional FDTD code to a multi-GPU cluster environment with Compute Unified Device Architecture and Message Passing Interface. Our multi-GPU cluster system consists of three nodes. The seven GPU boards (NVIDIA Tesla C2070) are mounted on each node. We examined the performance of the FDTD calculation on multi-GPU cluster environment. We confirmed that the FDTD calculation on the multi-GPU clusters is faster than that on a multi-GPU (a single workstation), and we also found that the GPU cluster system calculate faster than a vector supercomputer. In addition, our GPU cluster system allowed us to perform the large-scale FDTD calculation because were able to use GPU memory of over 100 GB.

Methodologies for extracting kinetic constants for multiphase reacting flow simulation

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

Chang, S.L.; Lottes, S.A.; Golchert, B.

1997-03-01

Flows in industrial reactors often involve complex reactions of many species. A computational fluid dynamics (CFD) computer code, ICRKFLO, was developed to simulate multiphase, multi-species reacting flows. The ICRKFLO uses a hybrid technique to calculate species concentration and reaction for a large number of species in a reacting flow. This technique includes a hydrodynamic and reacting flow simulation with a small but sufficient number of lumped reactions to compute flow field properties followed by a calculation of local reaction kinetics and transport of many subspecies (order of 10 to 100). Kinetic rate constants of the numerous subspecies chemical reactions aremore » difficult to determine. A methodology has been developed to extract kinetic constants from experimental data efficiently. A flow simulation of a fluid catalytic cracking (FCC) riser was successfully used to demonstrate this methodology.« less

Parameter Sweep and Optimization of Loosely Coupled Simulations Using the DAKOTA Toolkit

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

Elwasif, Wael R; Bernholdt, David E; Pannala, Sreekanth

2012-01-01

The increasing availability of large scale computing capabilities has accelerated the development of high-fidelity coupled simulations. Such simulations typically involve the integration of models that implement various aspects of the complex phenomena under investigation. Coupled simulations are playing an integral role in fields such as climate modeling, earth systems modeling, rocket simulations, computational chemistry, fusion research, and many other computational fields. Model coupling provides scientists with systematic ways to virtually explore the physical, mathematical, and computational aspects of the problem. Such exploration is rarely done using a single execution of a simulation, but rather by aggregating the results from manymore » simulation runs that, together, serve to bring to light novel knowledge about the system under investigation. Furthermore, it is often the case (particularly in engineering disciplines) that the study of the underlying system takes the form of an optimization regime, where the control parameter space is explored to optimize an objective functions that captures system realizability, cost, performance, or a combination thereof. Novel and flexible frameworks that facilitate the integration of the disparate models into a holistic simulation are used to perform this research, while making efficient use of the available computational resources. In this paper, we describe the integration of the DAKOTA optimization and parameter sweep toolkit with the Integrated Plasma Simulator (IPS), a component-based framework for loosely coupled simulations. The integration allows DAKOTA to exploit the internal task and resource management of the IPS to dynamically instantiate simulation instances within a single IPS instance, allowing for greater control over the trade-off between efficiency of resource utilization and time to completion. We present a case study showing the use of the combined DAKOTA-IPS system to aid in the design of a lithium ion battery (LIB) cell, by studying a coupled system involving the electrochemistry and ion transport at the lower length scales and thermal energy transport at the device scales. The DAKOTA-IPS system provides a flexible tool for use in optimization and parameter sweep studies involving loosely coupled simulations that is suitable for use in situations where changes to the constituent components in the coupled simulation are impractical due to intellectual property or code heritage issues.« less

Simulating Hepatic Lesions as Virtual Cellular Systems

EPA Science Inventory

The US EPA Virtual Liver (v-Liver) project is aimed at reducing the uncertainty in estimating the risk of toxic outcomes in humans by simulating the dose-dependent effects of environmental chemicals in silico. The v-Liver embodies an emerging field of research in computational ti...

Cyber Technology for Materials and Structures in Aeronautics and Aerospace

NASA Technical Reports Server (NTRS)

Pipes, R. Byron

1999-01-01

This report summarizes efforts undertaken during the 1998-99 program year and includes a survey of the field of computational mechanics, a discussion of biomimetics and intelligent simulation, a survey of the field of biomimetics, an illustration of biomimetics and computational mechanics through the example of the high performance composite tensile structure. In addition, the preliminary results of a state-of-the art survey of composite materials technology is presented.

Numerical simulation of a hovering rotor using embedded grids

NASA Technical Reports Server (NTRS)

Duque, Earl-Peter N.; Srinivasan, Ganapathi R.

1992-01-01

The flow field for a rotor blade in hover was computed by numerically solving the compressible thin-layer Navier-Stokes equations on embedded grids. In this work, three embedded grids were used to discretize the flow field - one for the rotor blade and two to convect the rotor wake. The computations were performed at two hovering test conditions, for a two-bladed rectangular rotor of aspect ratio six. The results compare fairly with experiment and illustrates the use of embedded grids in solving helicopter type flow fields.

Self-consistent field theory simulations of polymers on arbitrary domains

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

Ouaknin, Gaddiel, E-mail: gaddielouaknin@umail.ucsb.edu; Laachi, Nabil; Delaney, Kris

2016-12-15

We introduce a framework for simulating the mesoscale self-assembly of block copolymers in arbitrary confined geometries subject to Neumann boundary conditions. We employ a hybrid finite difference/volume approach to discretize the mean-field equations on an irregular domain represented implicitly by a level-set function. The numerical treatment of the Neumann boundary conditions is sharp, i.e. it avoids an artificial smearing in the irregular domain boundary. This strategy enables the study of self-assembly in confined domains and enables the computation of physically meaningful quantities at the domain interface. In addition, we employ adaptive grids encoded with Quad-/Oc-trees in parallel to automatically refinemore » the grid where the statistical fields vary rapidly as well as at the boundary of the confined domain. This approach results in a significant reduction in the number of degrees of freedom and makes the simulations in arbitrary domains using effective boundary conditions computationally efficient in terms of both speed and memory requirement. Finally, in the case of regular periodic domains, where pseudo-spectral approaches are superior to finite differences in terms of CPU time and accuracy, we use the adaptive strategy to store chain propagators, reducing the memory footprint without loss of accuracy in computed physical observables.« less

Assessment of Near-Field Sonic Boom Simulation Tools

NASA Technical Reports Server (NTRS)

Casper, J. H.; Cliff, S. E.; Thomas, S. D.; Park, M. A.; McMullen, M. S.; Melton, J. E.; Durston, D. A.

2008-01-01

A recent study for the Supersonics Project, within the National Aeronautics and Space Administration, has been conducted to assess current in-house capabilities for the prediction of near-field sonic boom. Such capabilities are required to simulate the highly nonlinear flow near an aircraft, wherein a sonic-boom signature is generated. There are many available computational fluid dynamics codes that could be used to provide the near-field flow for a sonic boom calculation. However, such codes have typically been developed for applications involving aerodynamic configuration, for which an efficiently generated computational mesh is usually not optimum for a sonic boom prediction. Preliminary guidelines are suggested to characterize a state-of-the-art sonic boom prediction methodology. The available simulation tools that are best suited to incorporate into that methodology are identified; preliminary test cases are presented in support of the selection. During this phase of process definition and tool selection, parallel research was conducted in an attempt to establish criteria that link the properties of a computational mesh to the accuracy of a sonic boom prediction. Such properties include sufficient grid density near shocks and within the zone of influence, which are achieved by adaptation and mesh refinement strategies. Prediction accuracy is validated by comparison with wind tunnel data.

A computational workflow for designing silicon donor qubits

DOE PAGES

Humble, Travis S.; Ericson, M. Nance; Jakowski, Jacek; ...

2016-09-19

Developing devices that can reliably and accurately demonstrate the principles of superposition and entanglement is an on-going challenge for the quantum computing community. Modeling and simulation offer attractive means of testing early device designs and establishing expectations for operational performance. However, the complex integrated material systems required by quantum device designs are not captured by any single existing computational modeling method. We examine the development and analysis of a multi-staged computational workflow that can be used to design and characterize silicon donor qubit systems with modeling and simulation. Our approach integrates quantum chemistry calculations with electrostatic field solvers to performmore » detailed simulations of a phosphorus dopant in silicon. We show how atomistic details can be synthesized into an operational model for the logical gates that define quantum computation in this particular technology. In conclusion, the resulting computational workflow realizes a design tool for silicon donor qubits that can help verify and validate current and near-term experimental devices.« less

Remote control system for high-perfomance computer simulation of crystal growth by the PFC method

NASA Astrophysics Data System (ADS)

Pavlyuk, Evgeny; Starodumov, Ilya; Osipov, Sergei

2017-04-01

Modeling of crystallization process by the phase field crystal method (PFC) - one of the important directions of modern computational materials science. In this paper, the practical side of the computer simulation of the crystallization process by the PFC method is investigated. To solve problems using this method, it is necessary to use high-performance computing clusters, data storage systems and other often expensive complex computer systems. Access to such resources is often limited, unstable and accompanied by various administrative problems. In addition, the variety of software and settings of different computing clusters sometimes does not allow researchers to use unified program code. There is a need to adapt the program code for each configuration of the computer complex. The practical experience of the authors has shown that the creation of a special control system for computing with the possibility of remote use can greatly simplify the implementation of simulations and increase the performance of scientific research. In current paper we show the principal idea of such a system and justify its efficiency.

Efficiency and Accuracy in Thermal Simulation of Powder Bed Fusion of Bulk Metallic Glass

NASA Astrophysics Data System (ADS)

Lindwall, J.; Malmelöv, A.; Lundbäck, A.; Lindgren, L.-E.

2018-05-01

Additive manufacturing by powder bed fusion processes can be utilized to create bulk metallic glass as the process yields considerably high cooling rates. However, there is a risk that reheated material set in layers may become devitrified, i.e., crystallize. Therefore, it is advantageous to simulate the process to fully comprehend it and design it to avoid the aforementioned risk. However, a detailed simulation is computationally demanding. It is necessary to increase the computational speed while maintaining accuracy of the computed temperature field in critical regions. The current study evaluates a few approaches based on temporal reduction to achieve this. It is found that the evaluated approaches save a lot of time and accurately predict the temperature history.

THC-MP: High performance numerical simulation of reactive transport and multiphase flow in porous media

NASA Astrophysics Data System (ADS)

Wei, Xiaohui; Li, Weishan; Tian, Hailong; Li, Hongliang; Xu, Haixiao; Xu, Tianfu

2015-07-01

The numerical simulation of multiphase flow and reactive transport in the porous media on complex subsurface problem is a computationally intensive application. To meet the increasingly computational requirements, this paper presents a parallel computing method and architecture. Derived from TOUGHREACT that is a well-established code for simulating subsurface multi-phase flow and reactive transport problems, we developed a high performance computing THC-MP based on massive parallel computer, which extends greatly on the computational capability for the original code. The domain decomposition method was applied to the coupled numerical computing procedure in the THC-MP. We designed the distributed data structure, implemented the data initialization and exchange between the computing nodes and the core solving module using the hybrid parallel iterative and direct solver. Numerical accuracy of the THC-MP was verified through a CO2 injection-induced reactive transport problem by comparing the results obtained from the parallel computing and sequential computing (original code). Execution efficiency and code scalability were examined through field scale carbon sequestration applications on the multicore cluster. The results demonstrate successfully the enhanced performance using the THC-MP on parallel computing facilities.

Digital quantum simulators in a scalable architecture of hybrid spin-photon qubits

PubMed Central

Chiesa, Alessandro; Santini, Paolo; Gerace, Dario; Raftery, James; Houck, Andrew A.; Carretta, Stefano

2015-01-01

Resolving quantum many-body problems represents one of the greatest challenges in physics and physical chemistry, due to the prohibitively large computational resources that would be required by using classical computers. A solution has been foreseen by directly simulating the time evolution through sequences of quantum gates applied to arrays of qubits, i.e. by implementing a digital quantum simulator. Superconducting circuits and resonators are emerging as an extremely promising platform for quantum computation architectures, but a digital quantum simulator proposal that is straightforwardly scalable, universal, and realizable with state-of-the-art technology is presently lacking. Here we propose a viable scheme to implement a universal quantum simulator with hybrid spin-photon qubits in an array of superconducting resonators, which is intrinsically scalable and allows for local control. As representative examples we consider the transverse-field Ising model, a spin-1 Hamiltonian, and the two-dimensional Hubbard model and we numerically simulate the scheme by including the main sources of decoherence. PMID:26563516

The high hall ventilation with the simplified simulation of the fan

NASA Astrophysics Data System (ADS)

Kyncl, Martin; Pelant, Jaroslav

2018-06-01

Here we work with the system of equations describing the non-stationary compressible turbulent multi-component flow in the gravitational field. We focus on the numerical simulation of the fan situated inside the high hall. The RANS equations are discretized with the use of the finite volume method. The original modification of the Riemann problem and its solution is used at the boundaries. The combination of specific boundary conditions is used for the simulation of the fan. The presented computational results are computed with own-developed code (C, FORTRAN, multiprocessor, unstructured meshes in general).

A review of computer-aided oral and maxillofacial surgery: planning, simulation and navigation.

PubMed

Chen, Xiaojun; Xu, Lu; Sun, Yi; Politis, Constantinus

2016-11-01

Currently, oral and maxillofacial surgery (OMFS) still poses a significant challenge for surgeons due to the anatomic complexity and limited field of view of the oral cavity. With the great development of computer technologies, he computer-aided surgery has been widely used for minimizing the risks and improving the precision of surgery. Areas covered: The major goal of this paper is to provide a comprehensive reference source of current and future development of computer-aided OMFS including surgical planning, simulation and navigation for relevant researchers. Expert commentary: Compared with the traditional OMFS, computer-aided OMFS overcomes the disadvantage that the treatment on the region of anatomically complex maxillofacial depends almost exclusively on the experience of the surgeon.

Simulation of ground-water flow and delineation of areas contributing recharge within the Mt. Simon-Hinckley Aquifer to well fields in the Prairie Island Indian Community, Minnesota

USGS Publications Warehouse

Ruhl, J.F.

2002-01-01

A steady state single layer, two-dimensional ground-water flow model constructed with the computer program MODFLOW,combined with the particle-tracking computer program MODPATH, was used to track water particles (upgradient) from the two well fields. A withdrawal rate of 625 m3/d was simulated for each well field. The ground-water flow paths delineated areas of contributing recharge that are 0.38 and 0.65 km2 based on 10- and 50-year travel times, respectively. The flow paths that define these areas extend for maximum distances of about 350 and 450 m, respectively, from the wells. At well field A the area of contributing recharge was delineated for each well as separate withdrawal points. At well field B the area of contributing recharge was delineated for the two wells as a single withdrawal point. Delineation of areas of contributing recharge to the well fields from land surface would require construction of a multi-layer ground-water flow model.

Simulation of electrical and thermal fields in a multimode microwave oven using software written in C++

NASA Astrophysics Data System (ADS)

Abrudean, C.

2017-05-01

Due to multiple reflexions on walls, the electromagnetic field in a multimode microwave oven is difficult to estimate analytically. This paper presents a C++ program that calculates the electromagnetic field in a resonating cavity with an absorbing payload, uses the result to calculate heating in the payload taking its properties into account and then repeats. This results in a simulation of microwave heating, including phenomena like thermal runaway. The program is multithreaded to make use of today’s common multiprocessor/multicore computers.

Certification Study of a Derivative Model of a Small Jet Transport Airplane Using a Piloted Research Simulator

DTIC Science & Technology

1977-06-01

RESEARCH SIMULATOR • RAYMOND 0. FORREST SYSTEMS RESEARCH AND DEVELOPMENT SERVICE FEDERAL AVIATION ADMINISTRATION AMES RESEARCH CENTER MOFFE1T FIELD ...25 M o f f e t t Field , CA 94035 13. T ype of Repor t and P.r.od Co o er ed 12 . Sponsorrng Ar en cy Na me and Add eis ___________ U . S...dynamic stability derivatives of a complete airplane . The method utilizes potential flow theory to compute the surface flow fields and pressures on any

Computational Modeling of Single Neuron Extracellular Electric Potentials and Network Local Field Potentials using LFPsim.

PubMed

Parasuram, Harilal; Nair, Bipin; D'Angelo, Egidio; Hines, Michael; Naldi, Giovanni; Diwakar, Shyam

2016-01-01

Local Field Potentials (LFPs) are population signals generated by complex spatiotemporal interaction of current sources and dipoles. Mathematical computations of LFPs allow the study of circuit functions and dysfunctions via simulations. This paper introduces LFPsim, a NEURON-based tool for computing population LFP activity and single neuron extracellular potentials. LFPsim was developed to be used on existing cable compartmental neuron and network models. Point source, line source, and RC based filter approximations can be used to compute extracellular activity. As a demonstration of efficient implementation, we showcase LFPs from mathematical models of electrotonically compact cerebellum granule neurons and morphologically complex neurons of the neocortical column. LFPsim reproduced neocortical LFP at 8, 32, and 56 Hz via current injection, in vitro post-synaptic N2a, N2b waves and in vivo T-C waves in cerebellum granular layer. LFPsim also includes a simulation of multi-electrode array of LFPs in network populations to aid computational inference between biophysical activity in neural networks and corresponding multi-unit activity resulting in extracellular and evoked LFP signals.

Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant.

PubMed

Caleman, Carl; van Maaren, Paul J; Hong, Minyan; Hub, Jochen S; Costa, Luciano T; van der Spoel, David

2012-01-10

The chemical composition of small organic molecules is often very similar to amino acid side chains or the bases in nucleic acids, and hence there is no a priori reason why a molecular mechanics force field could not describe both organic liquids and biomolecules with a single parameter set. Here, we devise a benchmark for force fields in order to test the ability of existing force fields to reproduce some key properties of organic liquids, namely, the density, enthalpy of vaporization, the surface tension, the heat capacity at constant volume and pressure, the isothermal compressibility, the volumetric expansion coefficient, and the static dielectric constant. Well over 1200 experimental measurements were used for comparison to the simulations of 146 organic liquids. Novel polynomial interpolations of the dielectric constant (32 molecules), heat capacity at constant pressure (three molecules), and the isothermal compressibility (53 molecules) as a function of the temperature have been made, based on experimental data, in order to be able to compare simulation results to them. To compute the heat capacities, we applied the two phase thermodynamics method (Lin et al. J. Chem. Phys.2003, 119, 11792), which allows one to compute thermodynamic properties on the basis of the density of states as derived from the velocity autocorrelation function. The method is implemented in a new utility within the GROMACS molecular simulation package, named g_dos, and a detailed exposé of the underlying equations is presented. The purpose of this work is to establish the state of the art of two popular force fields, OPLS/AA (all-atom optimized potential for liquid simulation) and GAFF (generalized Amber force field), to find common bottlenecks, i.e., particularly difficult molecules, and to serve as a reference point for future force field development. To make for a fair playing field, all molecules were evaluated with the same parameter settings, such as thermostats and barostats, treatment of electrostatic interactions, and system size (1000 molecules). The densities and enthalpy of vaporization from an independent data set based on simulations using the CHARMM General Force Field (CGenFF) presented by Vanommeslaeghe et al. (J. Comput. Chem.2010, 31, 671) are included for comparison. We find that, overall, the OPLS/AA force field performs somewhat better than GAFF, but there are significant issues with reproduction of the surface tension and dielectric constants for both force fields.

Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant

PubMed Central

2011-01-01

The chemical composition of small organic molecules is often very similar to amino acid side chains or the bases in nucleic acids, and hence there is no a priori reason why a molecular mechanics force field could not describe both organic liquids and biomolecules with a single parameter set. Here, we devise a benchmark for force fields in order to test the ability of existing force fields to reproduce some key properties of organic liquids, namely, the density, enthalpy of vaporization, the surface tension, the heat capacity at constant volume and pressure, the isothermal compressibility, the volumetric expansion coefficient, and the static dielectric constant. Well over 1200 experimental measurements were used for comparison to the simulations of 146 organic liquids. Novel polynomial interpolations of the dielectric constant (32 molecules), heat capacity at constant pressure (three molecules), and the isothermal compressibility (53 molecules) as a function of the temperature have been made, based on experimental data, in order to be able to compare simulation results to them. To compute the heat capacities, we applied the two phase thermodynamics method (Lin et al. J. Chem. Phys.2003, 119, 11792), which allows one to compute thermodynamic properties on the basis of the density of states as derived from the velocity autocorrelation function. The method is implemented in a new utility within the GROMACS molecular simulation package, named g_dos, and a detailed exposé of the underlying equations is presented. The purpose of this work is to establish the state of the art of two popular force fields, OPLS/AA (all-atom optimized potential for liquid simulation) and GAFF (generalized Amber force field), to find common bottlenecks, i.e., particularly difficult molecules, and to serve as a reference point for future force field development. To make for a fair playing field, all molecules were evaluated with the same parameter settings, such as thermostats and barostats, treatment of electrostatic interactions, and system size (1000 molecules). The densities and enthalpy of vaporization from an independent data set based on simulations using the CHARMM General Force Field (CGenFF) presented by Vanommeslaeghe et al. (J. Comput. Chem.2010, 31, 671) are included for comparison. We find that, overall, the OPLS/AA force field performs somewhat better than GAFF, but there are significant issues with reproduction of the surface tension and dielectric constants for both force fields. PMID:22241968

Early experiences in developing and managing the neuroscience gateway.

PubMed

Sivagnanam, Subhashini; Majumdar, Amit; Yoshimoto, Kenneth; Astakhov, Vadim; Bandrowski, Anita; Martone, MaryAnn; Carnevale, Nicholas T

2015-02-01

The last few decades have seen the emergence of computational neuroscience as a mature field where researchers are interested in modeling complex and large neuronal systems and require access to high performance computing machines and associated cyber infrastructure to manage computational workflow and data. The neuronal simulation tools, used in this research field, are also implemented for parallel computers and suitable for high performance computing machines. But using these tools on complex high performance computing machines remains a challenge because of issues with acquiring computer time on these machines located at national supercomputer centers, dealing with complex user interface of these machines, dealing with data management and retrieval. The Neuroscience Gateway is being developed to alleviate and/or hide these barriers to entry for computational neuroscientists. It hides or eliminates, from the point of view of the users, all the administrative and technical barriers and makes parallel neuronal simulation tools easily available and accessible on complex high performance computing machines. It handles the running of jobs and data management and retrieval. This paper shares the early experiences in bringing up this gateway and describes the software architecture it is based on, how it is implemented, and how users can use this for computational neuroscience research using high performance computing at the back end. We also look at parallel scaling of some publicly available neuronal models and analyze the recent usage data of the neuroscience gateway.

Early experiences in developing and managing the neuroscience gateway

PubMed Central

Sivagnanam, Subhashini; Majumdar, Amit; Yoshimoto, Kenneth; Astakhov, Vadim; Bandrowski, Anita; Martone, MaryAnn; Carnevale, Nicholas. T.

2015-01-01

SUMMARY The last few decades have seen the emergence of computational neuroscience as a mature field where researchers are interested in modeling complex and large neuronal systems and require access to high performance computing machines and associated cyber infrastructure to manage computational workflow and data. The neuronal simulation tools, used in this research field, are also implemented for parallel computers and suitable for high performance computing machines. But using these tools on complex high performance computing machines remains a challenge because of issues with acquiring computer time on these machines located at national supercomputer centers, dealing with complex user interface of these machines, dealing with data management and retrieval. The Neuroscience Gateway is being developed to alleviate and/or hide these barriers to entry for computational neuroscientists. It hides or eliminates, from the point of view of the users, all the administrative and technical barriers and makes parallel neuronal simulation tools easily available and accessible on complex high performance computing machines. It handles the running of jobs and data management and retrieval. This paper shares the early experiences in bringing up this gateway and describes the software architecture it is based on, how it is implemented, and how users can use this for computational neuroscience research using high performance computing at the back end. We also look at parallel scaling of some publicly available neuronal models and analyze the recent usage data of the neuroscience gateway. PMID:26523124

Algorithms of GPU-enabled reactive force field (ReaxFF) molecular dynamics.

PubMed

Zheng, Mo; Li, Xiaoxia; Guo, Li

2013-04-01

Reactive force field (ReaxFF), a recent and novel bond order potential, allows for reactive molecular dynamics (ReaxFF MD) simulations for modeling larger and more complex molecular systems involving chemical reactions when compared with computation intensive quantum mechanical methods. However, ReaxFF MD can be approximately 10-50 times slower than classical MD due to its explicit modeling of bond forming and breaking, the dynamic charge equilibration at each time-step, and its one order smaller time-step than the classical MD, all of which pose significant computational challenges in simulation capability to reach spatio-temporal scales of nanometers and nanoseconds. The very recent advances of graphics processing unit (GPU) provide not only highly favorable performance for GPU enabled MD programs compared with CPU implementations but also an opportunity to manage with the computing power and memory demanding nature imposed on computer hardware by ReaxFF MD. In this paper, we present the algorithms of GMD-Reax, the first GPU enabled ReaxFF MD program with significantly improved performance surpassing CPU implementations on desktop workstations. The performance of GMD-Reax has been benchmarked on a PC equipped with a NVIDIA C2050 GPU for coal pyrolysis simulation systems with atoms ranging from 1378 to 27,283. GMD-Reax achieved speedups as high as 12 times faster than Duin et al.'s FORTRAN codes in Lammps on 8 CPU cores and 6 times faster than the Lammps' C codes based on PuReMD in terms of the simulation time per time-step averaged over 100 steps. GMD-Reax could be used as a new and efficient computational tool for exploiting very complex molecular reactions via ReaxFF MD simulation on desktop workstations. Copyright © 2013 Elsevier Inc. All rights reserved.

Perspective: Ab initio force field methods derived from quantum mechanics

NASA Astrophysics Data System (ADS)

Xu, Peng; Guidez, Emilie B.; Bertoni, Colleen; Gordon, Mark S.

2018-03-01

It is often desirable to accurately and efficiently model the behavior of large molecular systems in the condensed phase (thousands to tens of thousands of atoms) over long time scales (from nanoseconds to milliseconds). In these cases, ab initio methods are difficult due to the increasing computational cost with the number of electrons. A more computationally attractive alternative is to perform the simulations at the atomic level using a parameterized function to model the electronic energy. Many empirical force fields have been developed for this purpose. However, the functions that are used to model interatomic and intermolecular interactions contain many fitted parameters obtained from selected model systems, and such classical force fields cannot properly simulate important electronic effects. Furthermore, while such force fields are computationally affordable, they are not reliable when applied to systems that differ significantly from those used in their parameterization. They also cannot provide the information necessary to analyze the interactions that occur in the system, making the systematic improvement of the functional forms that are used difficult. Ab initio force field methods aim to combine the merits of both types of methods. The ideal ab initio force fields are built on first principles and require no fitted parameters. Ab initio force field methods surveyed in this perspective are based on fragmentation approaches and intermolecular perturbation theory. This perspective summarizes their theoretical foundation, key components in their formulation, and discusses key aspects of these methods such as accuracy and formal computational cost. The ab initio force fields considered here were developed for different targets, and this perspective also aims to provide a balanced presentation of their strengths and shortcomings. Finally, this perspective suggests some future directions for this actively developing area.

Computed inverse resonance imaging for magnetic susceptibility map reconstruction.

PubMed

Chen, Zikuan; Calhoun, Vince

2012-01-01

This article reports a computed inverse magnetic resonance imaging (CIMRI) model for reconstructing the magnetic susceptibility source from MRI data using a 2-step computational approach. The forward T2*-weighted MRI (T2*MRI) process is broken down into 2 steps: (1) from magnetic susceptibility source to field map establishment via magnetization in the main field and (2) from field map to MR image formation by intravoxel dephasing average. The proposed CIMRI model includes 2 inverse steps to reverse the T2*MRI procedure: field map calculation from MR-phase image and susceptibility source calculation from the field map. The inverse step from field map to susceptibility map is a 3-dimensional ill-posed deconvolution problem, which can be solved with 3 kinds of approaches: the Tikhonov-regularized matrix inverse, inverse filtering with a truncated filter, and total variation (TV) iteration. By numerical simulation, we validate the CIMRI model by comparing the reconstructed susceptibility maps for a predefined susceptibility source. Numerical simulations of CIMRI show that the split Bregman TV iteration solver can reconstruct the susceptibility map from an MR-phase image with high fidelity (spatial correlation ≈ 0.99). The split Bregman TV iteration solver includes noise reduction, edge preservation, and image energy conservation. For applications to brain susceptibility reconstruction, it is important to calibrate the TV iteration program by selecting suitable values of the regularization parameter. The proposed CIMRI model can reconstruct the magnetic susceptibility source of T2*MRI by 2 computational steps: calculating the field map from the phase image and reconstructing the susceptibility map from the field map. The crux of CIMRI lies in an ill-posed 3-dimensional deconvolution problem, which can be effectively solved by the split Bregman TV iteration algorithm.

The monitoring and managing application of cloud computing based on Internet of Things.

PubMed

Luo, Shiliang; Ren, Bin

2016-07-01

Cloud computing and the Internet of Things are the two hot points in the Internet application field. The application of the two new technologies is in hot discussion and research, but quite less on the field of medical monitoring and managing application. Thus, in this paper, we study and analyze the application of cloud computing and the Internet of Things on the medical field. And we manage to make a combination of the two techniques in the medical monitoring and managing field. The model architecture for remote monitoring cloud platform of healthcare information (RMCPHI) was established firstly. Then the RMCPHI architecture was analyzed. Finally an efficient PSOSAA algorithm was proposed for the medical monitoring and managing application of cloud computing. Simulation results showed that our proposed scheme can improve the efficiency about 50%. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

Internal field distribution of a radially inhomogeneous droplet illuminated by an arbitrary shaped beam

NASA Astrophysics Data System (ADS)

Wang, Jia Jie; Wriedt, Thomas; Han, Yi Ping; Mädler, Lutz; Jiao, Yong Chang

2018-05-01

Light scattering of a radially inhomogeneous droplet, which is modeled by a multilayered sphere, is investigated within the framework of Generalized Lorenz-Mie Theory (GLMT), with particular efforts devoted to the analysis of the internal field distribution in the cases of shaped beam illumination. To circumvent numerical difficulties in the computation of internal field for an absorbing/non-absorbing droplet with pretty large size parameter, a recursive algorithm is proposed by reformulation of the equations for the expansion coefficients. Two approaches are proposed for the prediction of the internal field distribution, namely a rigorous method and an approximation method. The developed computer code is tested to be stable in a wide range of size parameters. Numerical computations are implemented to simulate the internal field distributions of a radially inhomogeneous droplet illuminated by a focused Gaussian beam.

MHD Instability and Turbulence in the Tachocline

NASA Technical Reports Server (NTRS)

Werne, Joseph

2001-01-01

In this quarter we have begun simulations on the Cray T3E at PSC and we are debugging our code on the TSC. The PSC simulations are examining stratified shear turbulence with a flow-aligned magnetic field and passive tracer particles. We have conducted analysis of neutral simulations to establish a firm basis of comparison. Second-order structure functions have been computed, fit, and compared to theoretical expressions relating the dissipation fields and the structure-function-fit parameters. Agreement with high-Reynolds number observations is excellent, giving us confidence that the lower-Re simulations are relevant to higher-Re flows. We have also evaluated the neutral layer anisotropy.

Artificial Intelligence and Expert Systems.

ERIC Educational Resources Information Center

Lawlor, Joseph

Artificial intelligence (AI) is the field of scientific inquiry concerned with designing machine systems that can simulate human mental processes. The field draws upon theoretical constructs from a wide variety of disciplines, including mathematics, psychology, linguistics, neurophysiology, computer science, and electronic engineering. Some of the…

The Use of Information Technology To Enhance Learning in Geological Field Trips.

ERIC Educational Resources Information Center

Hesthammer, Jonny; Fossen, Haakon; Sautter, Michael; Saether, Bjorn; Johansen, Stale Emile

2002-01-01

Reports on the testing of two approaches to enhance learning in geological field trips through the use of technology. One approach used an advanced flight simulator and the other used digital cameras and computers. (Contains 18 references.) (DDR)

Modelling total solar irradiance since 1878 from simulated magnetograms

NASA Astrophysics Data System (ADS)

Dasi-Espuig, M.; Jiang, J.; Krivova, N. A.; Solanki, S. K.

2014-10-01

Aims: We present a new model of total solar irradiance (TSI) based on magnetograms simulated with a surface flux transport model (SFTM) and the Spectral And Total Irradiance REconstructions (SATIRE) model. Our model provides daily maps of the distribution of the photospheric field and the TSI starting from 1878. Methods: The modelling is done in two main steps. We first calculate the magnetic flux on the solar surface emerging in active and ephemeral regions. The evolution of the magnetic flux in active regions (sunspots and faculae) is computed using a surface flux transport model fed with the observed record of sunspot group areas and positions. The magnetic flux in ephemeral regions is treated separately using the concept of overlapping cycles. We then use a version of the SATIRE model to compute the TSI. The area coverage and the distribution of different magnetic features as a function of time, which are required by SATIRE, are extracted from the simulated magnetograms and the modelled ephemeral region magnetic flux. Previously computed intensity spectra of the various types of magnetic features are employed. Results: Our model reproduces the PMOD composite of TSI measurements starting from 1978 at daily and rotational timescales more accurately than the previous version of the SATIRE model computing TSI over this period of time. The simulated magnetograms provide a more realistic representation of the evolution of the magnetic field on the photosphere and also allow us to make use of information on the spatial distribution of the magnetic fields before the times when observed magnetograms were available. We find that the secular increase in TSI since 1878 is fairly stable to modifications of the treatment of the ephemeral region magnetic flux.

Influence of the pulsating electric field on the ECR heating in a nonuniform magnetic field

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

Balmashnov, A. A., E-mail: abalmashnov@sci.pfu.edu.ru; Umnov, A. M.

2011-12-15

According to a computer simulation, the randomized pulsating electric field can strongly influence the ECR plasma heating in a nonuniform magnetic field. It has been found out that the electron energy spectrum is shifted to the high energy region. The obtained effect is intended to be used in the ECR sources for effective X-ray generation.

Quantum phases with differing computational power.

PubMed

Cui, Jian; Gu, Mile; Kwek, Leong Chuan; Santos, Marcelo França; Fan, Heng; Vedral, Vlatko

2012-05-01

The observation that concepts from quantum information has generated many alternative indicators of quantum phase transitions hints that quantum phase transitions possess operational significance with respect to the processing of quantum information. Yet, studies on whether such transitions lead to quantum phases that differ in their capacity to process information remain limited. Here we show that there exist quantum phase transitions that cause a distinct qualitative change in our ability to simulate certain quantum systems under perturbation of an external field by local operations and classical communication. In particular, we show that in certain quantum phases of the XY model, adiabatic perturbations of the external magnetic field can be simulated by local spin operations, whereas the resulting effect within other phases results in coherent non-local interactions. We discuss the potential implications to adiabatic quantum computation, where a computational advantage exists only when adiabatic perturbation results in coherent multi-body interactions.

Preconditioning for Numerical Simulation of Low Mach Number Three-Dimensional Viscous Turbomachinery Flows

NASA Technical Reports Server (NTRS)

Tweedt, Daniel L.; Chima, Rodrick V.; Turkel, Eli

1997-01-01

A preconditioning scheme has been implemented into a three-dimensional viscous computational fluid dynamics code for turbomachine blade rows. The preconditioning allows the code, originally developed for simulating compressible flow fields, to be applied to nearly-incompressible, low Mach number flows. A brief description is given of the compressible Navier-Stokes equations for a rotating coordinate system, along with the preconditioning method employed. Details about the conservative formulation of artificial dissipation are provided, and different artificial dissipation schemes are discussed and compared. The preconditioned code was applied to a well-documented case involving the NASA large low-speed centrifugal compressor for which detailed experimental data are available for comparison. Performance and flow field data are compared for the near-design operating point of the compressor, with generally good agreement between computation and experiment. Further, significant differences between computational results for the different numerical implementations, revealing different levels of solution accuracy, are discussed.

GEO3D - Three-Dimensional Computer Model of a Ground Source Heat Pump System

DOE Data Explorer

James Menart

2013-06-07

This file is the setup file for the computer program GEO3D. GEO3D is a computer program written by Jim Menart to simulate vertical wells in conjunction with a heat pump for ground source heat pump (GSHP) systems. This is a very detailed three-dimensional computer model. This program produces detailed heat transfer and temperature field information for a vertical GSHP system.

Efficient Analysis of Simulations of the Sun's Magnetic Field

NASA Astrophysics Data System (ADS)

Scarborough, C. W.; Martínez-Sykora, J.

2014-12-01

Dynamics in the solar atmosphere, including solar flares, coronal mass ejections, micro-flares and different types of jets, are powered by the evolution of the sun's intense magnetic field. 3D Radiative Magnetohydrodnamics (MHD) computer simulations have furthered our understanding of the processes involved: When non aligned magnetic field lines reconnect, the alteration of the magnetic topology causes stored magnetic energy to be converted into thermal and kinetic energy. Detailed analysis of this evolution entails tracing magnetic field lines, an operation which is not time-efficient on a single processor. By utilizing a graphics card (GPU) to trace lines in parallel, conducting such analysis is made feasible. We applied our GPU implementation to the most advanced 3D Radiative-MHD simulations (Bifrost, Gudicksen et al. 2011) of the solar atmosphere in order to better understand the evolution of the modeled field lines.

Simulation study of geometric shape factor approach to estimating earth emitted flux densities from wide field-of-view radiation measurements

NASA Technical Reports Server (NTRS)

Weaver, W. L.; Green, R. N.

1980-01-01

A study was performed on the use of geometric shape factors to estimate earth-emitted flux densities from radiation measurements with wide field-of-view flat-plate radiometers on satellites. Sets of simulated irradiance measurements were computed for unrestricted and restricted field-of-view detectors. In these simulations, the earth radiation field was modeled using data from Nimbus 2 and 3. Geometric shape factors were derived and applied to these data to estimate flux densities on global and zonal scales. For measurements at a satellite altitude of 600 km, estimates of zonal flux density were in error 1.0 to 1.2%, and global flux density errors were less than 0.2%. Estimates with unrestricted field-of-view detectors were about the same for Lambertian and non-Lambertian radiation models, but were affected by satellite altitude. The opposite was found for the restricted field-of-view detectors.

Computer Simulations of Intrinsically Disordered Proteins

NASA Astrophysics Data System (ADS)

Chong, Song-Ho; Chatterjee, Prathit; Ham, Sihyun

2017-05-01

The investigation of intrinsically disordered proteins (IDPs) is a new frontier in structural and molecular biology that requires a new paradigm to connect structural disorder to function. Molecular dynamics simulations and statistical thermodynamics potentially offer ideal tools for atomic-level characterizations and thermodynamic descriptions of this fascinating class of proteins that will complement experimental studies. However, IDPs display sensitivity to inaccuracies in the underlying molecular mechanics force fields. Thus, achieving an accurate structural characterization of IDPs via simulations is a challenge. It is also daunting to perform a configuration-space integration over heterogeneous structural ensembles sampled by IDPs to extract, in particular, protein configurational entropy. In this review, we summarize recent efforts devoted to the development of force fields and the critical evaluations of their performance when applied to IDPs. We also survey recent advances in computational methods for protein configurational entropy that aim to provide a thermodynamic link between structural disorder and protein activity.

Surgery applications of virtual reality

NASA Technical Reports Server (NTRS)

Rosen, Joseph

1994-01-01

Virtual reality is a computer-generated technology which allows information to be displayed in a simulated, bus lifelike, environment. In this simulated 'world', users can move and interact as if they were actually a part of that world. This new technology will be useful in many different fields, including the field of surgery. Virtual reality systems can be used to teach surgical anatomy, diagnose surgical problems, plan operations, simulate and perform surgical procedures (telesurgery), and predict the outcomes of surgery. The authors of this paper describe the basic components of a virtual reality surgical system. These components include: the virtual world, the virtual tools, the anatomical model, the software platform, the host computer, the interface, and the head-coupled display. In the chapter they also review the progress towards using virtual reality for surgical training, planning, telesurgery, and predicting outcomes. Finally, the authors present a training system being developed for the practice of new procedures in abdominal surgery.

Introduction of Shear-Based Transport Mechanisms in Radial-Axial Hybrid Hall Thruster Simulations

NASA Astrophysics Data System (ADS)

Scharfe, Michelle; Gascon, Nicolas; Scharfe, David; Cappelli, Mark; Fernandez, Eduardo

2007-11-01

Electron diffusion across magnetic field lines in Hall effect thrusters is experimentally observed to be higher than predicted by classical diffusion theory. Motivated by theoretical work for fusion applications and experimental measurements of Hall thrusters, numerical models for the electron transport are implemented in radial-axial hybrid simulations in order to compute the electron mobility using simulated plasma properties and fitting parameters. These models relate the cross-field transport to the imposed magnetic field distribution through shear suppression of turbulence-enhanced transport. While azimuthal waves likely enhance cross field mobility, axial shear in the electron fluid may reduce transport due to a reduction in turbulence amplitudes and modification of phase shifts between fluctuating properties. The sensitivity of the simulation results to the fitting parameters is evaluated and an examination is made of the transportability of these parameters to several Hall thruster devices.

Particle-Based Simulations of Microscopic Thermal Properties of Confined Systems

DTIC Science & Technology

2014-11-01

velocity versus electric field in gallium arsenide (GaAs) computed with the original CMC table structure (squares) at temperature T=150K, and the new...computer-aided design Cellular Monte Carlo Ensemble Monte Carlo gallium arsenide Heat Transport Equation DARPA Defense Advanced Research Projects

Efficient morse decompositions of vector fields.

PubMed

Chen, Guoning; Mischaikow, Konstantin; Laramee, Robert S; Zhang, Eugene

2008-01-01

Existing topology-based vector field analysis techniques rely on the ability to extract the individual trajectories such as fixed points, periodic orbits, and separatrices that are sensitive to noise and errors introduced by simulation and interpolation. This can make such vector field analysis unsuitable for rigorous interpretations. We advocate the use of Morse decompositions, which are robust with respect to perturbations, to encode the topological structures of a vector field in the form of a directed graph, called a Morse connection graph (MCG). While an MCG exists for every vector field, it need not be unique. Previous techniques for computing MCG's, while fast, are overly conservative and usually results in MCG's that are too coarse to be useful for the applications. To address this issue, we present a new technique for performing Morse decomposition based on the concept of tau-maps, which typically provides finer MCG's than existing techniques. Furthermore, the choice of tau provides a natural tradeoff between the fineness of the MCG's and the computational costs. We provide efficient implementations of Morse decomposition based on tau-maps, which include the use of forward and backward mapping techniques and an adaptive approach in constructing better approximations of the images of the triangles in the meshes used for simulation.. Furthermore, we propose the use of spatial tau-maps in addition to the original temporal tau-maps. These techniques provide additional trade-offs between the quality of the MCGs and the speed of computation. We demonstrate the utility of our technique with various examples in the plane and on surfaces including engine simulation data sets.

Propulsion efficiency and imposed flow fields of a copepod jump.

PubMed

Jiang, Houshuo; Kiørboe, Thomas

2011-02-01

Pelagic copepods jump to relocate, to attack prey and to escape predators. However, there is a price to be paid for these jumps in terms of their energy costs and the hydrodynamic signals they generate to rheotactic predators. Using observed kinematics of various types of jumps, we computed the imposed flow fields and associated energetics of jumps by means of computational fluid dynamics simulations by modeling the copepod as a self-propelled body. The computational fluid dynamics simulation was validated by particle image velocimetry data. The flow field generated by a repositioning jump quickly evolves into two counter-rotating viscous vortex rings that are near mirror image of one another, one in the wake and one around the body of the copepod; this near symmetrical flow may provide hydrodynamic camouflage because it contains no information about the position of the copepod prey within the flow structure. The flow field associated with an escape jump sequence also includes two dominant vortex structures: one leading wake vortex generated as a result of the first jump and one around the body, but between these two vortex structures is an elongated, long-lasting flow trail with flow velocity vectors pointing towards the copepod; such a flow field may inform the predator of the whereabouts of the escaping copepod prey. High Froude propulsion efficiency (0.94-0.98) was obtained for individual power stroke durations of all simulated jumps. This is unusual for small aquatic organisms but is caused by the rapidity and impulsiveness of the jump that allows only a low-cost viscous wake vortex to travel backwards.

Computational Model Prediction and Biological Validation Using Simplified Mixed Field Exposures for the Development of a GCR Reference Field

NASA Technical Reports Server (NTRS)

Hada, M.; Rhone, J.; Beitman, A.; Saganti, P.; Plante, I.; Ponomarev, A.; Slaba, T.; Patel, Z.

2018-01-01

The yield of chromosomal aberrations has been shown to increase in the lymphocytes of astronauts after long-duration missions of several months in space. Chromosome exchanges, especially translocations, are positively correlated with many cancers and are therefore a potential biomarker of cancer risk associated with radiation exposure. Although extensive studies have been carried out on the induction of chromosomal aberrations by low- and high-LET radiation in human lymphocytes, fibroblasts, and epithelial cells exposed in vitro, there is a lack of data on chromosome aberrations induced by low dose-rate chronic exposure and mixed field beams such as those expected in space. Chromosome aberration studies at NSRL will provide the biological validation needed to extend the computational models over a broader range of experimental conditions (more complicated mixed fields leading up to the galactic cosmic rays (GCR) simulator), helping to reduce uncertainties in radiation quality effects and dose-rate dependence in cancer risk models. These models can then be used to answer some of the open questions regarding requirements for a full GCR reference field, including particle type and number, energy, dose rate, and delivery order. In this study, we designed a simplified mixed field beam with a combination of proton, helium, oxygen, and iron ions with shielding or proton, helium, oxygen, and titanium without shielding. Human fibroblasts cells were irradiated with these mixed field beam as well as each single beam with acute and chronic dose rate, and chromosome aberrations (CA) were measured with 3-color fluorescent in situ hybridization (FISH) chromosome painting methods. Frequency and type of CA induced with acute dose rate and chronic dose rates with single and mixed field beam will be discussed. A computational chromosome and radiation-induced DNA damage model, BDSTRACKS (Biological Damage by Stochastic Tracks), was updated to simulate various types of CA induced by acute exposures of the mixed field beams used for the experiments. The chromosomes were simulated by a polymer random walk algorithm with restrictions to their respective domains in the nucleus [1]. The stochastic dose to the nucleus was calculated with the code RITRACKS [2]. Irradiation of a target volume by a mixed field of ions was implemented within RITRACKs, and the fields of ions can be delivered over specific periods of time, allowing the simulation of dose-rate effects. Similarly, particles of various types and energies extracted from a pre-calculated spectra of galactic cosmic rays (GCR) can be used in RITRACKS. The number and spatial location of DSBs (DNA double-strand breaks) were calculated in BDSTRACKS using the simulated chromosomes and local (voxel) dose. Assuming that DSBs led to chromosome breaks, and simulating the rejoining of damaged chromosomes occurring during repair, BDSTRACKS produces the yield of various types of chromosome aberrations as a function of time (only final yields are presented). A comparison between experimental and simulation results will be shown.

Structure of high latitude currents in magnetosphere-ionosphere models

NASA Astrophysics Data System (ADS)

Wiltberger, M. J.; Lyon, J.; Merkin, V. G.; Rigler, E. J.

2016-12-01

Using three resolutions of the Lyon-Fedder-Mobarry global magnetosphere-ionosphere model (LFM) and the Weimer 2005 empirical model the structure of the high latitude field-aligned current patterns is examined. Each LFM resolution was run for the entire Whole Heliosphere Interval (WHI), which contained two high-speed solar wind streams and modest interplanetary magnetic field strengths. Average states of the field-aligned current (FAC) patterns for 8 interplanetary magnetic field clock angle directions are computed using data from these runs. Generally speaking the patterns obtained agree well with results from the Weimer 2005 computed using the solar wind and IMF conditions that correspond to each bin. As the simulation resolution increases the currents become more intense and confined. A machine learning analysis of the FAC patterns shows that the ratio of Region 1 (R1) to Region 2 (R2) currents decreases as the simulation resolution increases. This brings the simulation results into better agreement with observational predictions and the Weimer 2005 model results. The increase in R2 current strengths in the model also results in a better shielding of mid- and low-latitude ionosphere from the polar cap convection, also in agreement with observations. Current-voltage relationships between the R1 strength and the cross-polar cap potential (CPCP) are quite similar at the higher resolutions indicating the simulation is converging on a common solution. We conclude that LFM simulations are capable of reproducing the statistical features of FAC patterns.

Numerical Simulation of DC Coronal Heating

NASA Astrophysics Data System (ADS)

Dahlburg, Russell B.; Einaudi, G.; Taylor, Brian D.; Ugarte-Urra, Ignacio; Warren, Harry; Rappazzo, A. F.; Velli, Marco

2016-05-01

Recent research on observational signatures of turbulent heating of a coronal loop will be discussed. The evolution of the loop is is studied by means of numerical simulations of the fully compressible three-dimensional magnetohydrodynamic equations using the HYPERION code. HYPERION calculates the full energy cycle involving footpoint convection, magnetic reconnection, nonlinear thermal conduction and optically thin radiation. The footpoints of the loop magnetic field are convected by random photospheric motions. As a consequence the magnetic field in the loop is energized and develops turbulent nonlinear dynamics characterized by the continuous formation and dissipation of field-aligned current sheets: energy is deposited at small scales where heating occurs. Dissipation is non-uniformly distributed so that only a fraction of thecoronal mass and volume gets heated at any time. Temperature and density are highly structured at scales which, in the solar corona, remain observationally unresolved: the plasma of the simulated loop is multi thermal, where highly dynamical hotter and cooler plasma strands are scattered throughout the loop at sub-observational scales. Typical simulated coronal loops are 50000 km length and have axial magnetic field intensities ranging from 0.01 to 0.04 Tesla. To connect these simulations to observations the computed number densities and temperatures are used to synthesize the intensities expected in emission lines typically observed with the Extreme ultraviolet Imaging Spectrometer (EIS) on Hinode. These intensities are then employed to compute differential emission measure distributions, which are found to be very similar to those derived from observations of solar active regions.

Computation of load performance and other parameters of extra high speed modified Lundell alternators from 3D-FE magnetic field solutions

NASA Technical Reports Server (NTRS)

Wang, R.; Demerdash, N. A.

1992-01-01

The combined magnetic vector potential - magnetic scalar potential method of computation of 3D magnetic fields by finite elements, introduced in a companion paper, in combination with state modeling in the abc-frame of reference, are used for global 3D magnetic field analysis and machine performance computation under rated load and overload condition in an example 14.3 kVA modified Lundell alternator. The results vividly demonstrate the 3D nature of the magnetic field in such machines, and show how this model can be used as an excellent tool for computation of flux density distributions, armature current and voltage waveform profiles and harmonic contents, as well as computation of torque profiles and ripples. Use of the model in gaining insight into locations of regions in the magnetic circuit with heavy degrees of saturation is demonstrated. Experimental results which correlate well with the simulations of the load case are given.

Computational modeling of cardiac hemodynamics: Current status and future outlook

NASA Astrophysics Data System (ADS)

Mittal, Rajat; Seo, Jung Hee; Vedula, Vijay; Choi, Young J.; Liu, Hang; Huang, H. Howie; Jain, Saurabh; Younes, Laurent; Abraham, Theodore; George, Richard T.

2016-01-01

The proliferation of four-dimensional imaging technologies, increasing computational speeds, improved simulation algorithms, and the widespread availability of powerful computing platforms is enabling simulations of cardiac hemodynamics with unprecedented speed and fidelity. Since cardiovascular disease is intimately linked to cardiovascular hemodynamics, accurate assessment of the patient's hemodynamic state is critical for the diagnosis and treatment of heart disease. Unfortunately, while a variety of invasive and non-invasive approaches for measuring cardiac hemodynamics are in widespread use, they still only provide an incomplete picture of the hemodynamic state of a patient. In this context, computational modeling of cardiac hemodynamics presents as a powerful non-invasive modality that can fill this information gap, and significantly impact the diagnosis as well as the treatment of cardiac disease. This article reviews the current status of this field as well as the emerging trends and challenges in cardiovascular health, computing, modeling and simulation and that are expected to play a key role in its future development. Some recent advances in modeling and simulations of cardiac flow are described by using examples from our own work as well as the research of other groups.

Exploring the Realized Niche: Simulated Ecological Mapping with a Microcomputer.

ERIC Educational Resources Information Center

Kent, J. W.

1983-01-01

Describes a computer program based upon field observations of littoral zonation modified by a small stream. The program employs user-defined color graphic characters to display simulated ecological maps representing the patterning of organisms in response to local values of niche limiting factors. (Author/JN)

Numerical investigation of airflow in an idealised human extra-thoracic airway: a comparison study

PubMed Central

Chen, Jie; Gutmark, Ephraim

2013-01-01

Large eddy simulation (LES) technique is employed to numerically investigate the airflow through an idealised human extra-thoracic airway under different breathing conditions, 10 l/min, 30 l/min, and 120 l/min. The computational results are compared with single and cross hot-wire measurements, and with time-averaged flow field computed by standard k-ω and k-ω-SST Reynolds averaged Navier-Stokes (RANS) models and the Lattice-Boltzmann method (LBM). The LES results are also compared to root-mean-square (RMS) flow field computed by the Reynolds stress model (RSM) and LBM. LES generally gives better prediction of the time-averaged flow field than RANS models and LBM. LES also provides better estimation of the RMS flow field than both the RSM and the LBM. PMID:23619907

An Overview of Computational Aeroacoustic Modeling at NASA Langley

NASA Technical Reports Server (NTRS)

Lockard, David P.

2001-01-01

The use of computational techniques in the area of acoustics is known as computational aeroacoustics and has shown great promise in recent years. Although an ultimate goal is to use computational simulations as a virtual wind tunnel, the problem is so complex that blind applications of traditional algorithms are typically unable to produce acceptable results. The phenomena of interest are inherently unsteady and cover a wide range of frequencies and amplitudes. Nonetheless, with appropriate simplifications and special care to resolve specific phenomena, currently available methods can be used to solve important acoustic problems. These simulations can be used to complement experiments, and often give much more detailed information than can be obtained in a wind tunnel. The use of acoustic analogy methods to inexpensively determine far-field acoustics from near-field unsteadiness has greatly reduced the computational requirements. A few examples of current applications of computational aeroacoustics at NASA Langley are given. There remains a large class of problems that require more accurate and efficient methods. Research to develop more advanced methods that are able to handle the geometric complexity of realistic problems using block-structured and unstructured grids are highlighted.

Scientific Visualization and Computational Science: Natural Partners

NASA Technical Reports Server (NTRS)

Uselton, Samuel P.; Lasinski, T. A. (Technical Monitor)

1995-01-01

Scientific visualization is developing rapidly, stimulated by computational science, which is gaining acceptance as a third alternative to theory and experiment. Computational science is based on numerical simulations of mathematical models derived from theory. But each individual simulation is like a hypothetical experiment; initial conditions are specified, and the result is a record of the observed conditions. Experiments can be simulated for situations that can not really be created or controlled. Results impossible to measure can be computed.. Even for observable values, computed samples are typically much denser. Numerical simulations also extend scientific exploration where the mathematics is analytically intractable. Numerical simulations are used to study phenomena from subatomic to intergalactic scales and from abstract mathematical structures to pragmatic engineering of everyday objects. But computational science methods would be almost useless without visualization. The obvious reason is that the huge amounts of data produced require the high bandwidth of the human visual system, and interactivity adds to the power. Visualization systems also provide a single context for all the activities involved from debugging the simulations, to exploring the data, to communicating the results. Most of the presentations today have their roots in image processing, where the fundamental task is: Given an image, extract information about the scene. Visualization has developed from computer graphics, and the inverse task: Given a scene description, make an image. Visualization extends the graphics paradigm by expanding the possible input. The goal is still to produce images; the difficulty is that the input is not a scene description displayable by standard graphics methods. Visualization techniques must either transform the data into a scene description or extend graphics techniques to display this odd input. Computational science is a fertile field for visualization research because the results vary so widely and include things that have no known appearance. The amount of data creates additional challenges for both hardware and software systems. Evaluations of visualization should ultimately reflect the insight gained into the scientific phenomena. So making good visualizations requires consideration of characteristics of the user and the purpose of the visualization. Knowledge about human perception and graphic design is also relevant. It is this breadth of knowledge that stimulates proposals for multidisciplinary visualization teams and intelligent visualization assistant software. Visualization is an immature field, but computational science is stimulating research on a broad front.

A novel electron accelerator for MRI-Linac radiotherapy.

PubMed

Whelan, Brendan; Gierman, Stephen; Holloway, Lois; Schmerge, John; Keall, Paul; Fahrig, Rebecca

2016-03-01

MRI guided radiotherapy is a rapidly growing field; however, current electron accelerators are not designed to operate in the magnetic fringe fields of MRI scanners. As such, current MRI-Linac systems require magnetic shielding, which can degrade MR image quality and limit system flexibility. The purpose of this work was to develop and test a novel medical electron accelerator concept which is inherently robust to operation within magnetic fields for in-line MRI-Linac systems. Computational simulations were utilized to model the accelerator, including the thermionic emission process, the electromagnetic fields within the accelerating structure, and resulting particle trajectories through these fields. The spatial and energy characteristics of the electron beam were quantified at the accelerator target and compared to published data for conventional accelerators. The model was then coupled to the fields from a simulated 1 T superconducting magnet and solved for cathode to isocenter distances between 1.0 and 2.4 m; the impact on the electron beam was quantified. For the zero field solution, the average current at the target was 146.3 mA, with a median energy of 5.8 MeV (interquartile spread of 0.1 MeV), and a spot size diameter of 1.5 mm full-width-tenth-maximum. Such an electron beam is suitable for therapy, comparing favorably to published data for conventional systems. The simulated accelerator showed increased robustness to operation in in-line magnetic fields, with a maximum current loss of 3% compared to 85% for a conventional system in the same magnetic fields. Computational simulations suggest that replacing conventional DC electron sources with a RF based source could be used to develop medical electron accelerators which are robust to operation in in-line magnetic fields. This would enable the development of MRI-Linac systems with no magnetic shielding around the Linac and reduce the requirements for optimization of magnetic fringe field, simplify design of the high-field magnet, and increase system flexibility.

A novel electron accelerator for MRI-Linac radiotherapy

PubMed Central

Whelan, Brendan; Gierman, Stephen; Holloway, Lois; Schmerge, John; Keall, Paul; Fahrig, Rebecca

2016-01-01

Purpose: MRI guided radiotherapy is a rapidly growing field; however, current electron accelerators are not designed to operate in the magnetic fringe fields of MRI scanners. As such, current MRI-Linac systems require magnetic shielding, which can degrade MR image quality and limit system flexibility. The purpose of this work was to develop and test a novel medical electron accelerator concept which is inherently robust to operation within magnetic fields for in-line MRI-Linac systems. Methods: Computational simulations were utilized to model the accelerator, including the thermionic emission process, the electromagnetic fields within the accelerating structure, and resulting particle trajectories through these fields. The spatial and energy characteristics of the electron beam were quantified at the accelerator target and compared to published data for conventional accelerators. The model was then coupled to the fields from a simulated 1 T superconducting magnet and solved for cathode to isocenter distances between 1.0 and 2.4 m; the impact on the electron beam was quantified. Results: For the zero field solution, the average current at the target was 146.3 mA, with a median energy of 5.8 MeV (interquartile spread of 0.1 MeV), and a spot size diameter of 1.5 mm full-width-tenth-maximum. Such an electron beam is suitable for therapy, comparing favorably to published data for conventional systems. The simulated accelerator showed increased robustness to operation in in-line magnetic fields, with a maximum current loss of 3% compared to 85% for a conventional system in the same magnetic fields. Conclusions: Computational simulations suggest that replacing conventional DC electron sources with a RF based source could be used to develop medical electron accelerators which are robust to operation in in-line magnetic fields. This would enable the development of MRI-Linac systems with no magnetic shielding around the Linac and reduce the requirements for optimization of magnetic fringe field, simplify design of the high-field magnet, and increase system flexibility. PMID:26936713

Tortuosity of lightning return stroke channels

NASA Technical Reports Server (NTRS)

Levine, D. M.; Gilson, B.

1984-01-01

Data obtained from photographs of lightning are presented on the tortuosity of return stroke channels. The data were obtained by making piecewise linear fits to the channels, and recording the cartesian coordinates of the ends of each linear segment. The mean change between ends of the segments was nearly zero in the horizontal direction and was about eight meters in the vertical direction. Histograms of these changes are presented. These data were used to create model lightning channels and to predict the electric fields radiated during return strokes. This was done using a computer generated random walk in which linear segments were placed end-to-end to form a piecewise linear representation of the channel. The computer selected random numbers for the ends of the segments assuming a normal distribution with the measured statistics. Once the channels were simulated, the electric fields radiated during a return stroke were predicted using a transmission line model on each segment. It was found that realistic channels are obtained with this procedure, but only if the model includes two scales of tortuosity: fine scale irregularities corresponding to the local channel tortuosity which are superimposed on large scale horizontal drifts. The two scales of tortuosity are also necessary to obtain agreement between the electric fields computed mathematically from the simulated channels and the electric fields radiated from real return strokes. Without large scale drifts, the computed electric fields do not have the undulations characteristics of the data.

Hall-Effect Thruster Simulations with 2-D Electron Transport and Hydrodynamic Ions

NASA Technical Reports Server (NTRS)

Mikellides, Ioannis G.; Katz, Ira; Hofer, Richard H.; Goebel, Dan M.

2009-01-01

A computational approach that has been used extensively in the last two decades for Hall thruster simulations is to solve a diffusion equation and energy conservation law for the electrons in a direction that is perpendicular to the magnetic field, and use discrete-particle methods for the heavy species. This "hybrid" approach has allowed for the capture of bulk plasma phenomena inside these thrusters within reasonable computational times. Regions of the thruster with complex magnetic field arrangements (such as those near eroded walls and magnets) and/or reduced Hall parameter (such as those near the anode and the cathode plume) challenge the validity of the quasi-one-dimensional assumption for the electrons. This paper reports on the development of a computer code that solves numerically the 2-D axisymmetric vector form of Ohm's law, with no assumptions regarding the rate of electron transport in the parallel and perpendicular directions. The numerical challenges related to the large disparity of the transport coefficients in the two directions are met by solving the equations in a computational mesh that is aligned with the magnetic field. The fully-2D approach allows for a large physical domain that extends more than five times the thruster channel length in the axial direction, and encompasses the cathode boundary. Ions are treated as an isothermal, cold (relative to the electrons) fluid, accounting for charge-exchange and multiple-ionization collisions in the momentum equations. A first series of simulations of two Hall thrusters, namely the BPT-4000 and a 6-kW laboratory thruster, quantifies the significance of ion diffusion in the anode region and the importance of the extended physical domain on studies related to the impact of the transport coefficients on the electron flow field.

Thermodynamics of ferrofluids in applied magnetic fields.

PubMed

Elfimova, Ekaterina A; Ivanov, Alexey O; Camp, Philip J

2013-10-01

The thermodynamic properties of ferrofluids in applied magnetic fields are examined using theory and computer simulation. The dipolar hard sphere model is used. The second and third virial coefficients (B(2) and B(3)) are evaluated as functions of the dipolar coupling constant λ, and the Langevin parameter α. The formula for B(3) for a system in an applied field is different from that in the zero-field case, and a derivation is presented. The formulas are compared to results from Mayer-sampling calculations, and the trends with increasing λ and α are examined. Very good agreement between theory and computation is demonstrated for the realistic values λ≤2. The analytical formulas for the virial coefficients are incorporated in to various forms of virial expansion, designed to minimize the effects of truncation. The theoretical results for the equation of state are compared against results from Monte Carlo simulations. In all cases, the so-called logarithmic free energy theory is seen to be superior. In this theory, the virial expansion of the Helmholtz free energy is re-summed in to a logarithmic function. Its success is due to the approximate representation of high-order terms in the virial expansion, while retaining the exact low-concentration behavior. The theory also yields the magnetization, and a comparison with simulation results and a competing modified mean-field theory shows excellent agreement. Finally, the putative field-dependent critical parameters for the condensation transition are obtained and compared against existing simulation results for the Stockmayer fluid. Dipolar hard spheres do not undergo the transition, but the presence of isotropic attractions, as in the Stockmayer fluid, gives rise to condensation even in zero field. A comparison of the relative changes in critical parameters with increasing field strength shows excellent agreement between theory and simulation, showing that the theoretical treatment of the dipolar interactions is robust.

Molecular dynamics simulations of a DMSO/water mixture using the AMBER force field.

PubMed

Stachura, Slawomir S; Malajczuk, Chris J; Mancera, Ricardo L

2018-06-25

Due to its protective properties of biological samples at low temperatures and under desiccation, dimethyl sulfoxide (DMSO) in aqueous solutions has been studied widely by many experimental approaches and molecular dynamics (MD) simulations. In the case of the latter, AMBER is among the most commonly used force fields for simulations of biomolecular systems; however, the parameters for DMSO published by Fox and Kollman in 1998 have only been tested for pure liquid DMSO. We have conducted an MD simulation study of DMSO in a water mixture and computed several structural and dynamical properties such as of the mean density, self-diffusion coefficient, hydrogen bonding and DMSO and water ordering. The AMBER force field of DMSO is seen to reproduce well most of the experimental properties of DMSO in water, with the mixture displaying strong and specific water ordering, as observed in experiments and multiple other MD simulations with other non-polarizable force fields. Graphical abstract Hydration structure within hydrogen-bonding distance around a DMSOmolecule.

Computational modeling of magnetic particle margination within blood flow through LAMMPS

NASA Astrophysics Data System (ADS)

Ye, Huilin; Shen, Zhiqiang; Li, Ying

2017-11-01

We develop a multiscale and multiphysics computational method to investigate the transport of magnetic particles as drug carriers in blood flow under influence of hydrodynamic interaction and external magnetic field. A hybrid coupling method is proposed to handle red blood cell (RBC)-fluid interface (CFI) and magnetic particle-fluid interface (PFI), respectively. Immersed boundary method (IBM)-based velocity coupling is used to account for CFI, which is validated by tank-treading and tumbling behaviors of a single RBC in simple shear flow. While PFI is captured by IBM-based force coupling, which is verified through movement of a single magnetic particle under non-uniform external magnetic field and breakup of a magnetic chain in rotating magnetic field. These two components are seamlessly integrated within the LAMMPS framework, which is a highly parallelized molecular dynamics solver. In addition, we also implement a parallelized lattice Boltzmann simulator within LAMMPS to handle the fluid flow simulation. Based on the proposed method, we explore the margination behaviors of magnetic particles and magnetic chains within blood flow. We find that the external magnetic field can be used to guide the motion of these magnetic materials and promote their margination to the vascular wall region. Moreover, the scaling performance and speedup test further confirm the high efficiency and robustness of proposed computational method. Therefore, it provides an efficient way to simulate the transport of nanoparticle-based drug carriers within blood flow in a large scale. The simulation results can be applied in the design of efficient drug delivery vehicles that optimally accumulate within diseased tissue, thus providing better imaging sensitivity, therapeutic efficacy and lower toxicity.

RNA Structural Dynamics As Captured by Molecular Simulations: A Comprehensive Overview.

PubMed

Šponer, Jiří; Bussi, Giovanni; Krepl, Miroslav; Banáš, Pavel; Bottaro, Sandro; Cunha, Richard A; Gil-Ley, Alejandro; Pinamonti, Giovanni; Poblete, Simón; Jurečka, Petr; Walter, Nils G; Otyepka, Michal

2018-04-25

With both catalytic and genetic functions, ribonucleic acid (RNA) is perhaps the most pluripotent chemical species in molecular biology, and its functions are intimately linked to its structure and dynamics. Computer simulations, and in particular atomistic molecular dynamics (MD), allow structural dynamics of biomolecular systems to be investigated with unprecedented temporal and spatial resolution. We here provide a comprehensive overview of the fast-developing field of MD simulations of RNA molecules. We begin with an in-depth, evaluatory coverage of the most fundamental methodological challenges that set the basis for the future development of the field, in particular, the current developments and inherent physical limitations of the atomistic force fields and the recent advances in a broad spectrum of enhanced sampling methods. We also survey the closely related field of coarse-grained modeling of RNA systems. After dealing with the methodological aspects, we provide an exhaustive overview of the available RNA simulation literature, ranging from studies of the smallest RNA oligonucleotides to investigations of the entire ribosome. Our review encompasses tetranucleotides, tetraloops, a number of small RNA motifs, A-helix RNA, kissing-loop complexes, the TAR RNA element, the decoding center and other important regions of the ribosome, as well as assorted others systems. Extended sections are devoted to RNA-ion interactions, ribozymes, riboswitches, and protein/RNA complexes. Our overview is written for as broad of an audience as possible, aiming to provide a much-needed interdisciplinary bridge between computation and experiment, together with a perspective on the future of the field.

Hydration free energies of cyanide and hydroxide ions from molecular dynamics simulations with accurate force fields

USGS Publications Warehouse

Lee, M.W.; Meuwly, M.

2013-01-01

The evaluation of hydration free energies is a sensitive test to assess force fields used in atomistic simulations. We showed recently that the vibrational relaxation times, 1D- and 2D-infrared spectroscopies for CN(-) in water can be quantitatively described from molecular dynamics (MD) simulations with multipolar force fields and slightly enlarged van der Waals radii for the C- and N-atoms. To validate such an approach, the present work investigates the solvation free energy of cyanide in water using MD simulations with accurate multipolar electrostatics. It is found that larger van der Waals radii are indeed necessary to obtain results close to the experimental values when a multipolar force field is used. For CN(-), the van der Waals ranges refined in our previous work yield hydration free energy between -72.0 and -77.2 kcal mol(-1), which is in excellent agreement with the experimental data. In addition to the cyanide ion, we also study the hydroxide ion to show that the method used here is readily applicable to similar systems. Hydration free energies are found to sensitively depend on the intermolecular interactions, while bonded interactions are less important, as expected. We also investigate in the present work the possibility of applying the multipolar force field in scoring trajectories generated using computationally inexpensive methods, which should be useful in broader parametrization studies with reduced computational resources, as scoring is much faster than the generation of the trajectories.

Investigation of optimal method for inducing harmonic motion in tissue using a linear ultrasound phased array--a simulation study.

PubMed

Heikkilä, Janne; Hynynen, Kullervo

2006-04-01

Many noninvasive ultrasound techniques have been developed to explore mechanical properties of soft tissues. One of these methods, Localized Harmonic Motion Imaging (LHMI), has been proposed to be used for ultrasound surgery monitoring. In LHMI, dynamic ultrasound radiation-force stimulation induces displacements in a target that can be measured using pulse-echo imaging and used to estimate the elastic properties of the target. In this initial, simulation study, the use of a one-dimensional phased array is explored for the induction of the tissue motion. The study compares three different dual-frequency and amplitude-modulated single-frequency methods for the inducing tissue motion. Simulations were computed in a homogeneous soft-tissue volume. The Rayleigh integral was used in the simulations of the ultrasound fields and the tissue displacements were computed using a finite-element method (FEM). The simulations showed that amplitude-modulated sonication using a single frequency produced the largest vibration amplitude of the target tissue. These simulations demonstrate that the properties of the tissue motion are highly dependent on the sonication method and that it is important to consider the full three-dimensional distribution of the ultrasound field for controlling the induction of tissue motion.

Efficient volumetric estimation from plenoptic data

NASA Astrophysics Data System (ADS)

Anglin, Paul; Reeves, Stanley J.; Thurow, Brian S.

2013-03-01

The commercial release of the Lytro camera, and greater availability of plenoptic imaging systems in general, have given the image processing community cost-effective tools for light-field imaging. While this data is most commonly used to generate planar images at arbitrary focal depths, reconstruction of volumetric fields is also possible. Similarly, deconvolution is a technique that is conventionally used in planar image reconstruction, or deblurring, algorithms. However, when leveraged with the ability of a light-field camera to quickly reproduce multiple focal planes within an imaged volume, deconvolution offers a computationally efficient method of volumetric reconstruction. Related research has shown than light-field imaging systems in conjunction with tomographic reconstruction techniques are also capable of estimating the imaged volume and have been successfully applied to particle image velocimetry (PIV). However, while tomographic volumetric estimation through algorithms such as multiplicative algebraic reconstruction techniques (MART) have proven to be highly accurate, they are computationally intensive. In this paper, the reconstruction problem is shown to be solvable by deconvolution. Deconvolution offers significant improvement in computational efficiency through the use of fast Fourier transforms (FFTs) when compared to other tomographic methods. This work describes a deconvolution algorithm designed to reconstruct a 3-D particle field from simulated plenoptic data. A 3-D extension of existing 2-D FFT-based refocusing techniques is presented to further improve efficiency when computing object focal stacks and system point spread functions (PSF). Reconstruction artifacts are identified; their underlying source and methods of mitigation are explored where possible, and reconstructions of simulated particle fields are provided.

Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated Hydrocarbons.

PubMed

Prampolini, Giacomo; Campetella, Marco; De Mitri, Nicola; Livotto, Paolo Roberto; Cacelli, Ivo

2016-11-08

A robust and automated protocol for the derivation of sound force field parameters, suitable for condensed-phase classical simulations, is here tested and validated on several halogenated hydrocarbons, a class of compounds for which standard force fields have often been reported to deliver rather inaccurate performances. The major strength of the proposed protocol is that all of the parameters are derived only from first principles because all of the information required is retrieved from quantum mechanical data, purposely computed for the investigated molecule. This a priori parametrization is carried out separately for the intra- and intermolecular contributions to the force fields, respectively exploiting the Joyce and Picky programs, previously developed in our group. To avoid high computational costs, all quantum mechanical calculations were performed exploiting the density functional theory. Because the choice of the functional is known to be crucial for the description of the intermolecular interactions, a specific procedure is proposed, which allows for a reliable benchmark of different functionals against higher-level data. The intramolecular and intermolecular contribution are eventually joined together, and the resulting quantum mechanically derived force field is thereafter employed in lengthy molecular dynamics simulations to compute several thermodynamic properties that characterize the resulting bulk phase. The accuracy of the proposed parametrization protocol is finally validated by comparing the computed macroscopic observables with the available experimental counterparts. It is found that, on average, the proposed approach is capable of yielding a consistent description of the investigated set, often outperforming the literature standard force fields, or at least delivering results of similar accuracy.

Light focusing through a multiple scattering medium: ab initio computer simulation

NASA Astrophysics Data System (ADS)

Danko, Oleksandr; Danko, Volodymyr; Kovalenko, Andrey

2018-01-01

The present study considers ab initio computer simulation of the light focusing through a complex scattering medium. The focusing is performed by shaping the incident light beam in order to obtain a small focused spot on the opposite side of the scattering layer. MSTM software (Auburn University) is used to simulate the propagation of an arbitrary monochromatic Gaussian beam and obtain 2D distribution of the optical field in the selected plane of the investigated volume. Based on the set of incident and scattered fields, the pair of right and left eigen bases and corresponding singular values were calculated. The pair of right and left eigen modes together with the corresponding singular value constitute the transmittance eigen channel of the disordered media. Thus, the scattering process is described in three steps: 1) initial field decomposition in the right eigen basis; 2) scaling of decomposition coefficients for the corresponding singular values; 3) assembling of the scattered field as the composition of the weighted left eigen modes. Basis fields are represented as a linear combination of the original Gaussian beams and scattered fields. It was demonstrated that 60 independent control channels provide focusing the light into a spot with the minimal radius of approximately 0.4 μm at half maximum. The intensity enhancement in the focal plane was equal to 68 that coincided with theoretical prediction.

A Robust and Fast Method to Compute Shallow States without Adjustable Parameters: Simulations for a Silicon-Based Qubit

NASA Astrophysics Data System (ADS)

Debernardi, Alberto; Fanciulli, Marco

Within the framework of the envelope function approximation we have computed - without adjustable parameters and with a reduced computational effort due to analytical expression of relevant Hamiltonian terms - the energy levels of the shallow P impurity in silicon and the hyperfine and superhyperfine splitting of the ground state. We have studied the dependence of these quantities on the applied external electric field along the [001] direction. Our results reproduce correctly the experimental splitting of the impurity ground states detected at zero electric field and provide reliable predictions for values of the field where experimental data are lacking. Further, we have studied the effect of confinement of a shallow state of a P atom at the center of a spherical Si-nanocrystal embedded in a SiO2 matrix. In our simulations the valley-orbit interaction of a realistically screened Coulomb potential and of the core potential are included exactly, within the numerical accuracy due to the use of a finite basis set, while band-anisotropy effects are taken into account within the effective-mass approximation.

Dynamic simulation of concentrated macromolecular solutions with screened long-range hydrodynamic interactions: Algorithm and limitations

PubMed Central

Ando, Tadashi; Chow, Edmond; Skolnick, Jeffrey

2013-01-01

Hydrodynamic interactions exert a critical effect on the dynamics of macromolecules. As the concentration of macromolecules increases, by analogy to the behavior of semidilute polymer solutions or the flow in porous media, one might expect hydrodynamic screening to occur. Hydrodynamic screening would have implications both for the understanding of macromolecular dynamics as well as practical implications for the simulation of concentrated macromolecular solutions, e.g., in cells. Stokesian dynamics (SD) is one of the most accurate methods for simulating the motions of N particles suspended in a viscous fluid at low Reynolds number, in that it considers both far-field and near-field hydrodynamic interactions. This algorithm traditionally involves an O(N3) operation to compute Brownian forces at each time step, although asymptotically faster but more complex SD methods are now available. Motivated by the idea of hydrodynamic screening, the far-field part of the hydrodynamic matrix in SD may be approximated by a diagonal matrix, which is equivalent to assuming that long range hydrodynamic interactions are completely screened. This approximation allows sparse matrix methods to be used, which can reduce the apparent computational scaling to O(N). Previously there were several simulation studies using this approximation for monodisperse suspensions. Here, we employ newly designed preconditioned iterative methods for both the computation of Brownian forces and the solution of linear systems, and consider the validity of this approximation in polydisperse suspensions. We evaluate the accuracy of the diagonal approximation method using an intracellular-like suspension. The diffusivities of particles obtained with this approximation are close to those with the original method. However, this approximation underestimates intermolecular correlated motions, which is a trade-off between accuracy and computing efficiency. The new method makes it possible to perform large-scale and long-time simulation with an approximate accounting of hydrodynamic interactions. PMID:24089734

Near-Field Noise Computation for a Supersonic Circular Jet

NASA Technical Reports Server (NTRS)

Loh, Ching Y.; Hultgren, Lennart S.

2005-01-01

A fully expanded, high-Reynolds-number, supersonic circular jet of Mach number 1.4 is simulated, using a 3-D finite-volume Navier-Stokes solver, with emphasis on the near field noise. The numerical results are generally in good agreement with existing experimental findings.

Field Scale Monitoring and Modeling of Water and Chemical Transfer in the Vadose Zone

USDA-ARS?s Scientific Manuscript database

Natural resource systems involve highly complex interactions of soil-plant-atmosphere-management components that are extremely difficult to quantitatively describe. Computer simulations for prediction and management of watersheds, water supply areas, and agricultural fields and farms have become inc...

Neoclassical simulation of tokamak plasmas using the continuum gyrokinetic code TEMPEST.

PubMed

Xu, X Q

2008-07-01

We present gyrokinetic neoclassical simulations of tokamak plasmas with a self-consistent electric field using a fully nonlinear (full- f ) continuum code TEMPEST in a circular geometry. A set of gyrokinetic equations are discretized on a five-dimensional computational grid in phase space. The present implementation is a method of lines approach where the phase-space derivatives are discretized with finite differences, and implicit backward differencing formulas are used to advance the system in time. The fully nonlinear Boltzmann model is used for electrons. The neoclassical electric field is obtained by solving the gyrokinetic Poisson equation with self-consistent poloidal variation. With a four-dimensional (psi,theta,micro) version of the TEMPEST code, we compute the radial particle and heat fluxes, the geodesic-acoustic mode, and the development of the neoclassical electric field, which we compare with neoclassical theory using a Lorentz collision model. The present work provides a numerical scheme for self-consistently studying important dynamical aspects of neoclassical transport and electric field in toroidal magnetic fusion devices.

Neoclassical simulation of tokamak plasmas using the continuum gyrokinetic code TEMPEST

NASA Astrophysics Data System (ADS)

Xu, X. Q.

2008-07-01

We present gyrokinetic neoclassical simulations of tokamak plasmas with a self-consistent electric field using a fully nonlinear (full- f ) continuum code TEMPEST in a circular geometry. A set of gyrokinetic equations are discretized on a five-dimensional computational grid in phase space. The present implementation is a method of lines approach where the phase-space derivatives are discretized with finite differences, and implicit backward differencing formulas are used to advance the system in time. The fully nonlinear Boltzmann model is used for electrons. The neoclassical electric field is obtained by solving the gyrokinetic Poisson equation with self-consistent poloidal variation. With a four-dimensional (ψ,θ,γ,μ) version of the TEMPEST code, we compute the radial particle and heat fluxes, the geodesic-acoustic mode, and the development of the neoclassical electric field, which we compare with neoclassical theory using a Lorentz collision model. The present work provides a numerical scheme for self-consistently studying important dynamical aspects of neoclassical transport and electric field in toroidal magnetic fusion devices.

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

PubMed

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

2014-12-18

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

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

PubMed Central

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

2014-01-01

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

Combining high performance simulation, data acquisition, and graphics display computers

NASA Technical Reports Server (NTRS)

Hickman, Robert J.

1989-01-01

Issues involved in the continuing development of an advanced simulation complex are discussed. This approach provides the capability to perform the majority of tests on advanced systems, non-destructively. The controlled test environments can be replicated to examine the response of the systems under test to alternative treatments of the system control design, or test the function and qualification of specific hardware. Field tests verify that the elements simulated in the laboratories are sufficient. The digital computer is hosted by a Digital Equipment Corp. MicroVAX computer with an Aptec Computer Systems Model 24 I/O computer performing the communication function. An Applied Dynamics International AD100 performs the high speed simulation computing and an Evans and Sutherland PS350 performs on-line graphics display. A Scientific Computer Systems SCS40 acts as a high performance FORTRAN program processor to support the complex, by generating numerous large files from programs coded in FORTRAN that are required for the real time processing. Four programming languages are involved in the process, FORTRAN, ADSIM, ADRIO, and STAPLE. FORTRAN is employed on the MicroVAX host to initialize and terminate the simulation runs on the system. The generation of the data files on the SCS40 also is performed with FORTRAN programs. ADSIM and ADIRO are used to program the processing elements of the AD100 and its IOCP processor. STAPLE is used to program the Aptec DIP and DIA processors.

Highly parallel demagnetization field calculation using the fast multipole method on tetrahedral meshes with continuous sources

NASA Astrophysics Data System (ADS)

Palmesi, P.; Exl, L.; Bruckner, F.; Abert, C.; Suess, D.

2017-11-01

The long-range magnetic field is the most time-consuming part in micromagnetic simulations. Computational improvements can relieve problems related to this bottleneck. This work presents an efficient implementation of the Fast Multipole Method [FMM] for the magnetic scalar potential as used in micromagnetics. The novelty lies in extending FMM to linearly magnetized tetrahedral sources making it interesting also for other areas of computational physics. We treat the near field directly and in use (exact) numerical integration on the multipole expansion in the far field. This approach tackles important issues like the vectorial and continuous nature of the magnetic field. By using FMM the calculations scale linearly in time and memory.

Relaxation of sound fields in rooms of diffusely reflecting boundaries and its application in acoustical radiosity simulation.

PubMed

Zhang, Honghu

2006-04-01

The acoustical radiosity method is a computationally expensive acoustical simulation algorithm that assumes an enclosure with ideal diffuse reflecting boundaries. Miles observed that for such an enclosure, the sound energy decay of every point on the boundaries will gradually converge to exponential manner with a uniform decay rate. Therefore, the ratio of radiosity between every pair of points on the boundaries will converge to a constant, and the radiosity across the boundaries will approach a fixed distribution during the sound decay process, where radiosity is defined as the acoustic power per unit area leaving (or being received by) a point on a boundary. We call this phenomenon the "relaxation" of the sound field. In this paper, we study the relaxation in rooms of different shapes with different boundary absorptions. Criteria based on the relaxation of the sound field are proposed to terminate the costly and unnecessary radiosity computation in the later phase, which can then be replaced by a fast regression step to speed up the acoustical radiosity simulation.

Computer-intensive simulation of solid-state NMR experiments using SIMPSON.

PubMed

Tošner, Zdeněk; Andersen, Rasmus; Stevensson, Baltzar; Edén, Mattias; Nielsen, Niels Chr; Vosegaard, Thomas

2014-09-01

Conducting large-scale solid-state NMR simulations requires fast computer software potentially in combination with efficient computational resources to complete within a reasonable time frame. Such simulations may involve large spin systems, multiple-parameter fitting of experimental spectra, or multiple-pulse experiment design using parameter scan, non-linear optimization, or optimal control procedures. To efficiently accommodate such simulations, we here present an improved version of the widely distributed open-source SIMPSON NMR simulation software package adapted to contemporary high performance hardware setups. The software is optimized for fast performance on standard stand-alone computers, multi-core processors, and large clusters of identical nodes. We describe the novel features for fast computation including internal matrix manipulations, propagator setups and acquisition strategies. For efficient calculation of powder averages, we implemented interpolation method of Alderman, Solum, and Grant, as well as recently introduced fast Wigner transform interpolation technique. The potential of the optimal control toolbox is greatly enhanced by higher precision gradients in combination with the efficient optimization algorithm known as limited memory Broyden-Fletcher-Goldfarb-Shanno. In addition, advanced parallelization can be used in all types of calculations, providing significant time reductions. SIMPSON is thus reflecting current knowledge in the field of numerical simulations of solid-state NMR experiments. The efficiency and novel features are demonstrated on the representative simulations. Copyright © 2014 Elsevier Inc. All rights reserved.

A molecular dynamics simulation study of chloroform

NASA Astrophysics Data System (ADS)

Tironi, Ilario G.; van Gunsteren, Wilfred F.

Three different chloroform models have been investigated using molecular dynamics computer simulation. The thermodynamic, structural and dynamic properties of the various models were investigated in detail. In particular, the potential energies, diffusion coefficients and rotational correlation times obtained for each model are compared with experiment. It is found that the theory of rotational Brownian motion fails in describing the rotational diffusion of chloroform. The force field of Dietz and Heinzinger was found to give good overall agreement with experiment. An extended investigation of this chloroform model has been performed. Values are reported for the isothermal compressibility, the thermal expansion coefficient and the constant volume heat capacity. The values agree well with experiment. The static and frequency dependent dielectric permittivity were computed from a 1·2 ns simulation conducted under reaction field boundary conditions. Considering the fact that the model is rigid with fixed partial charges, the static dielectric constant and Debye relaxation time compare well with experiment. From the same simulation the shear viscosity was computed using the off-diagonal elements of the pressure tensor, both via an Einstein type relation and via a Green-Kubo equation. The calculated viscosities show good agreement with experimental values. The excess Helmholtz energy is calculated using the thermodynamic integration technique and simulations of 50 and 80 ps. The value obtained for the excess Helmholtz energy matches the theoretical value within a few per cent.

Criticality of the random field Ising model in and out of equilibrium: A nonperturbative functional renormalization group description

NASA Astrophysics Data System (ADS)

Balog, Ivan; Tarjus, Gilles; Tissier, Matthieu

2018-03-01

We show that, contrary to previous suggestions based on computer simulations or erroneous theoretical treatments, the critical points of the random-field Ising model out of equilibrium, when quasistatically changing the applied source at zero temperature, and in equilibrium are not in the same universality class below some critical dimension dD R≈5.1 . We demonstrate this by implementing a nonperturbative functional renormalization group for the associated dynamical field theory. Above dD R, the avalanches, which characterize the evolution of the system at zero temperature, become irrelevant at large distance, and hysteresis and equilibrium critical points are then controlled by the same fixed point. We explain how to use computer simulation and finite-size scaling to check the correspondence between in and out of equilibrium criticality in a far less ambiguous way than done so far.

A 2D electrostatic PIC code for the Mark III Hypercube

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

Ferraro, R.D.; Liewer, P.C.; Decyk, V.K.

We have implemented a 2D electrostastic plasma particle in cell (PIC) simulation code on the Caltech/JPL Mark IIIfp Hypercube. The code simulates plasma effects by evolving in time the trajectories of thousands to millions of charged particles subject to their self-consistent fields. Each particle`s position and velocity is advanced in time using a leap frog method for integrating Newton`s equations of motion in electric and magnetic fields. The electric field due to these moving charged particles is calculated on a spatial grid at each time by solving Poisson`s equation in Fourier space. These two tasks represent the largest part ofmore » the computation. To obtain efficient operation on a distributed memory parallel computer, we are using the General Concurrent PIC (GCPIC) algorithm previously developed for a 1D parallel PIC code.« less

A matrix solution for the simulation of magnetic fields with ideal current loops

NASA Technical Reports Server (NTRS)

Stankiewicz, N.

1979-01-01

A matrix formulation is presented for describing axisymmetric magnetic field data with ideal current loops. A computer program written in APL is used to invert the matrix and hence to solve for the coil strengths which are used to represent the field data. Examples are given of the coil representation for (1) measured magnetic data, (2) refocusing fields, and (3) PPM focusing fields.

Simulation and mitigation of higher-order ionospheric errors in PPP

NASA Astrophysics Data System (ADS)

Zus, Florian; Deng, Zhiguo; Wickert, Jens

2017-04-01

We developed a rapid and precise algorithm to compute ionospheric phase advances in a realistic electron density field. The electron density field is derived from a plasmaspheric extension of the International Reference Ionosphere (Gulyaeva and Bilitza, 2012) and the magnetic field stems from the International Geomagnetic Reference Field. For specific station locations, elevation and azimuth angles the ionospheric phase advances are stored in a look-up table. The higher-order ionospheric residuals are computed by forming the standard linear combination of the ionospheric phase advances. In a simulation study we examine how the higher-order ionospheric residuals leak into estimated station coordinates, clocks, zenith delays and tropospheric gradients in precise point positioning. The simulation study includes a few hundred globally distributed stations and covers the time period 1990-2015. We take a close look on the estimated zenith delays and tropospheric gradients as they are considered a data source for meteorological and climate related research. We also show how the by product of this simulation study, the look-up tables, can be used to mitigate higher-order ionospheric errors in practise. Gulyaeva, T.L., and Bilitza, D. Towards ISO Standard Earth Ionosphere and Plasmasphere Model. In: New Developments in the Standard Model, edited by R.J. Larsen, pp. 1-39, NOVA, Hauppauge, New York, 2012, available at https://www.novapublishers.com/catalog/product_info.php?products_id=35812

Scalable and fast heterogeneous molecular simulation with predictive parallelization schemes

NASA Astrophysics Data System (ADS)

Guzman, Horacio V.; Junghans, Christoph; Kremer, Kurt; Stuehn, Torsten

2017-11-01

Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, modeling biological systems in the context of multiscale simulations and exploring material properties are driving a permanent development of new simulation methods and optimization algorithms. In computational terms, those methods require parallelization schemes that make a productive use of computational resources for each simulation and from its genesis. Here, we introduce the heterogeneous domain decomposition approach, which is a combination of an heterogeneity-sensitive spatial domain decomposition with an a priori rearrangement of subdomain walls. Within this approach, the theoretical modeling and scaling laws for the force computation time are proposed and studied as a function of the number of particles and the spatial resolution ratio. We also show the new approach capabilities, by comparing it to both static domain decomposition algorithms and dynamic load-balancing schemes. Specifically, two representative molecular systems have been simulated and compared to the heterogeneous domain decomposition proposed in this work. These two systems comprise an adaptive resolution simulation of a biomolecule solvated in water and a phase-separated binary Lennard-Jones fluid.

SIMULATION STUDY FOR GASEOUS FLUXES FROM AN AREA SOURCE USING COMPUTED TOMOGRAPHY AND OPTICAL REMOTE SENSING

EPA Science Inventory

The paper presents a new approach to quantifying emissions from fugitive gaseous air pollution sources. Computed tomography (CT) and path-integrated optical remote sensing (PI-ORS) concentration data are combined in a new field beam geometry. Path-integrated concentrations are ...

Comparison of computer models for estimating hydrology and water quality in an agricultural watershed

USDA-ARS?s Scientific Manuscript database

Various computer models, ranging from simple to complex, have been developed to simulate hydrology and water quality from field to watershed scales. However, many users are uncertain about which model to choose when estimating water quantity and quality conditions in a watershed. This study compared...

Adaptive-Grid Methods for Phase Field Models of Microstructure Development

NASA Technical Reports Server (NTRS)

Provatas, Nikolas; Goldenfeld, Nigel; Dantzig, Jonathan A.

1999-01-01

In this work the authors show how the phase field model can be solved in a computationally efficient manner that opens a new large-scale simulational window on solidification physics. Our method uses a finite element, adaptive-grid formulation, and exploits the fact that the phase and temperature fields vary significantly only near the interface. We illustrate how our method allows efficient simulation of phase-field models in very large systems, and verify the predictions of solvability theory at intermediate undercooling. We then present new results at low undercoolings that suggest that solvability theory may not give the correct tip speed in that regime. We model solidification using the phase-field model used by Karma and Rappel.

Close encounters with DNA

PubMed Central

Maffeo, C.; Yoo, J.; Comer, J.; Wells, D. B.; Luan, B.; Aksimentiev, A.

2014-01-01

Over the past ten years, the all-atom molecular dynamics method has grown in the scale of both systems and processes amenable to it and in its ability to make quantitative predictions about the behavior of experimental systems. The field of computational DNA research is no exception, witnessing a dramatic increase in the size of systems simulated with atomic resolution, the duration of individual simulations and the realism of the simulation outcomes. In this topical review, we describe the hallmark physical properties of DNA from the perspective of all-atom simulations. We demonstrate the amazing ability of such simulations to reveal the microscopic physical origins of experimentally observed phenomena and we review the frustrating limitations associated with imperfections of present atomic force fields and inadequate sampling. The review is focused on the following four physical properties of DNA: effective electric charge, response to an external mechanical force, interaction with other DNA molecules and behavior in an external electric field. PMID:25238560

Close encounters with DNA.

PubMed

Maffeo, C; Yoo, J; Comer, J; Wells, D B; Luan, B; Aksimentiev, A

2014-10-15

Over the past ten years, the all-atom molecular dynamics method has grown in the scale of both systems and processes amenable to it and in its ability to make quantitative predictions about the behavior of experimental systems. The field of computational DNA research is no exception, witnessing a dramatic increase in the size of systems simulated with atomic resolution, the duration of individual simulations and the realism of the simulation outcomes. In this topical review, we describe the hallmark physical properties of DNA from the perspective of all-atom simulations. We demonstrate the amazing ability of such simulations to reveal the microscopic physical origins of experimentally observed phenomena. We also discuss the frustrating limitations associated with imperfections of present atomic force fields and inadequate sampling. The review is focused on the following four physical properties of DNA: effective electric charge, response to an external mechanical force, interaction with other DNA molecules and behavior in an external electric field.

Seismic Wave Propagation on the Tablet Computer

NASA Astrophysics Data System (ADS)

Emoto, K.

2015-12-01

Tablet computers widely used in recent years. The performance of the tablet computer is improving year by year. Some of them have performance comparable to the personal computer of a few years ago with respect to the calculation speed and the memory size. The convenience and the intuitive operation are the advantage of the tablet computer compared to the desktop PC. I developed the iPad application of the numerical simulation of the seismic wave propagation. The numerical simulation is based on the 2D finite difference method with the staggered-grid scheme. The number of the grid points is 512 x 384 = 196,608. The grid space is 200m in both horizontal and vertical directions. That is the calculation area is 102km x 77km. The time step is 0.01s. In order to reduce the user waiting time, the image of the wave field is drawn simultaneously with the calculation rather than playing the movie after the whole calculation. P and S wave energies are plotted on the screen every 20 steps (0.2s). There is the trade-off between the smooth simulation and the resolution of the wave field image. In the current setting, it takes about 30s to calculate the 10s wave propagation (50 times image updates). The seismogram at the receiver is displayed below of the wave field updated in real time. The default medium structure consists of 3 layers. The layer boundary is defined by 10 movable points with linear interpolation. Users can intuitively change to the arbitrary boundary shape by moving the point. Also users can easily change the source and the receiver positions. The favorite structure can be saved and loaded. For the advance simulation, users can introduce the random velocity fluctuation whose spectrum can be changed to the arbitrary shape. By using this application, everyone can simulate the seismic wave propagation without the special knowledge of the elastic wave equation. So far, the Japanese version of the application is released on the App Store. Now I am preparing the English version.

Using Charge Distributions to "Immerse" Your Classroom in an Electric Field

ERIC Educational Resources Information Center

Gaffney, Jon D. H.; Richards, Evan; Foote, Kathleen; Beichner, Robert J.

2013-01-01

Because electric fields are both invisible and three dimensional, they can be quite difficult to introduce to students. Simple diagrams are unable to convey the complexity or depth of the field, and computer simulations in isolation do not provide a familiar spatial context for students to understand what they see. Through "immersing"…

Scaling and pedotransfer in numerical simulations of flow and transport in soils

USDA-ARS?s Scientific Manuscript database

Flow and transport parameters of soils in numerical simulations need to be defined at the support scale of computational grid cells. Such support scale can substantially differ from the support scale in laboratory or field measurements of flow and transport parameters. The scale-dependence of flow a...

v-Liver: Simulating Hepatic Tissue Lesions as Virtual Cellular Systems

EPA Science Inventory

The US EPA Virtual Liver (v-Liver) project is aimed at reducing the uncertainty in estimating the risk of toxic outcomes in humans by simulating the dose-dependent effects of environmental chemicals in silico. The v-Liver embodies an emerging field of research in computational ti...

Teaching Surgical Hysteroscopy with a Computer

PubMed

Lefebvre; Cote; Lefebvre

1996-08-01

Using a hysteroscope can be simulated on a computer. It will improve physician training by measuring basic knowledge and abilities, allow different interventions and anatomic variations, minimize the trauma of surgical intervention, and reduce operative casualties. An integrated questionnaire covers instrumentation, fluid infusion, power source, indications and preparation for endometrial ablation, surgical techniques, and complications to evaluate the user's knowledge. The operation simulation then proceeds. In the endometrial cavity, by virtual simulation, the operating field should appear in real time to allow physicians to adapt the trajectory of the instruments. The computer is an IBM PC compatible. We use a modified joystick with optical encoders to know the instrument position. The simulation can be repeated as desired. An evaluation system is integrated in the software to keep the user informed on the amount of burn area(s) that have been completed. This prototype model is available.

The effect of a guide field on local energy conversion during asymmetric magnetic reconnection: Particle-in-cell simulations

NASA Astrophysics Data System (ADS)

Cassak, P.; Genestreti, K.; Burch, J. L.; Shay, M.; Swisdak, M.; Drake, J. F.; Price, L.; Eriksson, S.; Anderson, B. J.; Merkin, V. G.; Komar, C. M.; Phan, T.; Ergun, R.

2017-12-01

We use theoretical and computational techniques to study how the out-of-plane (guide) magnetic field strength modifies the location where the energy conversion rate between the electric field and the plasma is appreciable during asymmetric magnetic reconnection, motivated by observations by Genestreti et al. (J. Geophys. Res, submitted). For weak guide fields, the energy conversion rate is maximum midway between the X-line and electron stagnation point. As the guide field increases, it moves towards the electron stagnation point. We motivate how to extend the theory of the location of the stagnation points to include the effect of a guide field. The predictions are compared to two-dimensional (2D) particle-in-cell (PIC) simulations with vastly different guide fields. The simulations have upstream parameters corresponding to three reconnection events observed with MMS. The predictions agree reasonably well with the simulation results, having captured trends with the guide field. The theory correctly predicts that the energy conversion is closer to the X-line in the absolute sense as the guide field increases. The results are then compared to MMS observations, Active Magnetosphere and Planetary Electrodynamics Response Experiment (AMPERE) observations of each event, and global resistive magnetohydrodynamics simulations of the 2015 Oct 16 event. The PIC simulation results agree well with the global observations and simulations, but differ in the strong electric fields and energy conversion rates found in the MMS observations. The results suggest that the strong electric fields observed by MMS do not represent a steady global rate.

Computer-Aided Drug Design in Epigenetics

NASA Astrophysics Data System (ADS)

Lu, Wenchao; Zhang, Rukang; Jiang, Hao; Zhang, Huimin; Luo, Cheng

2018-03-01

Epigenetic dysfunction has been widely implicated in several diseases especially cancers thus highlights the therapeutic potential for chemical interventions in this field. With rapid development of computational methodologies and high-performance computational resources, computer-aided drug design has emerged as a promising strategy to speed up epigenetic drug discovery. Herein, we make a brief overview of major computational methods reported in the literature including druggability prediction, virtual screening, homology modeling, scaffold hopping, pharmacophore modeling, molecular dynamics simulations, quantum chemistry calculation and 3D quantitative structure activity relationship that have been successfully applied in the design and discovery of epi-drugs and epi-probes. Finally, we discuss about major limitations of current virtual drug design strategies in epigenetics drug discovery and future directions in this field.

Computer-Aided Drug Design in Epigenetics

PubMed Central

Lu, Wenchao; Zhang, Rukang; Jiang, Hao; Zhang, Huimin; Luo, Cheng

2018-01-01

Epigenetic dysfunction has been widely implicated in several diseases especially cancers thus highlights the therapeutic potential for chemical interventions in this field. With rapid development of computational methodologies and high-performance computational resources, computer-aided drug design has emerged as a promising strategy to speed up epigenetic drug discovery. Herein, we make a brief overview of major computational methods reported in the literature including druggability prediction, virtual screening, homology modeling, scaffold hopping, pharmacophore modeling, molecular dynamics simulations, quantum chemistry calculation, and 3D quantitative structure activity relationship that have been successfully applied in the design and discovery of epi-drugs and epi-probes. Finally, we discuss about major limitations of current virtual drug design strategies in epigenetics drug discovery and future directions in this field. PMID:29594101

Development of a dynamic coupled hydro-geomechanical code and its application to induced seismicity

NASA Astrophysics Data System (ADS)

Miah, Md Mamun

This research describes the importance of a hydro-geomechanical coupling in the geologic sub-surface environment from fluid injection at geothermal plants, large-scale geological CO2 sequestration for climate mitigation, enhanced oil recovery, and hydraulic fracturing during wells construction in the oil and gas industries. A sequential computational code is developed to capture the multiphysics interaction behavior by linking a flow simulation code TOUGH2 and a geomechanics modeling code PyLith. Numerical formulation of each code is discussed to demonstrate their modeling capabilities. The computational framework involves sequential coupling, and solution of two sub-problems- fluid flow through fractured and porous media and reservoir geomechanics. For each time step of flow calculation, pressure field is passed to the geomechanics code to compute effective stress field and fault slips. A simplified permeability model is implemented in the code that accounts for the permeability of porous and saturated rocks subject to confining stresses. The accuracy of the TOUGH-PyLith coupled simulator is tested by simulating Terzaghi's 1D consolidation problem. The modeling capability of coupled poroelasticity is validated by benchmarking it against Mandel's problem. The code is used to simulate both quasi-static and dynamic earthquake nucleation and slip distribution on a fault from the combined effect of far field tectonic loading and fluid injection by using an appropriate fault constitutive friction model. Results from the quasi-static induced earthquake simulations show a delayed response in earthquake nucleation. This is attributed to the increased total stress in the domain and not accounting for pressure on the fault. However, this issue is resolved in the final chapter in simulating a single event earthquake dynamic rupture. Simulation results show that fluid pressure has a positive effect on slip nucleation and subsequent crack propagation. This is confirmed by running a sensitivity analysis that shows an increase in injection well distance results in delayed slip nucleation and rupture propagation on the fault.

Development of a methodology to compute solvation free energies on the basis of the theory of energy representation for solutions represented with a polarizable force field.

PubMed

Suzuoka, Daiki; Takahashi, Hideaki; Ishiyama, Tatsuya; Morita, Akihiro

2012-12-07

We have developed a method of molecular simulations utilizing a polarizable force field in combination with the theory of energy representation (ER) for the purpose of establishing an efficient and accurate methodology to compute solvation free energies. The standard version of the ER method is, however, based on the assumption that the solute-solvent interaction is pairwise additive for its construction. A crucial step in the present method is to introduce an intermediate state in the solvation process to treat separately the many-body interaction associated with the polarizable model. The intermediate state is chosen so that the solute-solvent interaction can be formally written in the pairwise form, though the solvent molecules are interacting with each other with polarizable charges dependent on the solvent configuration. It is, then, possible to extract the free energy contribution δμ due to the many-body interaction between solute and solvent from the total solvation free energy Δμ. It is shown that the free energy δμ can be computed by an extension of the recent development implemented in quantum mechanical∕molecular mechanical simulations. To assess the numerical robustness of the approach, we computed the solvation free energies of a water and a methanol molecule in water solvent, where two paths for the solvation processes were examined by introducing different intermediate states. The solvation free energies of a water molecule associated with the two paths were obtained as -5.3 and -5.8 kcal∕mol. Those of a methanol molecule were determined as -3.5 and -3.7 kcal∕mol. These results of the ER simulations were also compared with those computed by a numerically exact approach. It was demonstrated that the present approach produces the solvation free energies in comparable accuracies to simulations of thermodynamic integration (TI) method within a tenth of computational time used for the TI simulations.

Interchain hydrophobic clustering promotes rigidity in HIV-1 protease flap dynamics: new insights from molecular dynamics.

PubMed

Meher, Biswa Ranjan; Kumar, Mattaparthi Venkata Satish; Bandyopadhyay, Pradipta

2014-01-01

The dynamics of HIV-1 protease (HIV-pr), a drug target for HIV infection, has been studied extensively by both computational and experimental methods. The flap dynamics of HIV-pr is considered to be more important for better ligand binding and enzymatic actions. Moreover, it has been demonstrated that the drug-induced mutations can change the flap dynamics of HIV-pr affecting the binding affinity of the ligands. Therefore, detailed understanding of flap dynamics is essential for designing better inhibitors. Previous computational investigations observed significant variation in the flap opening in nanosecond time scale indicating that the dynamics is highly sensitive to the simulation protocols. To understand the sensitivity of the flap dynamics on the force field and simulation protocol, molecular dynamics simulations of HIV-pr have been performed with two different AMBER force fields, ff99 and ff02. Two different trajectories (20 ns each) were obtained using the ff99 and ff02 force field. The results showed polarizable force field (ff02) make the flap tighter than the nonpolarizable force field (ff99). Some polar interactions and hydrogen bonds involving flap residues were found to be stronger with ff02 force field. The formation of interchain hydrophobic cluster (between flap tip of one chain and active site wall of another chain) was found to be dominant in the semi-open structures obtained from the simulations irrespective of the force field. It is proposed that an inhibitor, which will promote this interchain hydrophobic clustering, may make the flaps more rigid, and presumably the effect of mutation would be small on ligand binding.

DIATOM (Data Initialization and Modification) Library Version 7.0

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

Crawford, David A.; Schmitt, Robert G.; Hensinger, David M.

DIATOM is a library that provides numerical simulation software with a computational geometry front end that can be used to build up complex problem geometries from collections of simpler shapes. The library provides a parser which allows for application-independent geometry descriptions to be embedded in simulation software input decks. Descriptions take the form of collections of primitive shapes and/or CAD input files and material properties that can be used to describe complex spatial and temporal distributions of numerical quantities (often called “database variables” or “fields”) to help define starting conditions for numerical simulations. The capability is designed to be generalmore » purpose, robust and computationally efficient. By using a combination of computational geometry and recursive divide-and-conquer approximation techniques, a wide range of primitive shapes are supported to arbitrary degrees of fidelity, controllable through user input and limited only by machine resources. Through the use of call-back functions, numerical simulation software can request the value of a field at any time or location in the problem domain. Typically, this is used only for defining initial conditions, but the capability is not limited to just that use. The most recent version of DIATOM provides the ability to import the solution field from one numerical solution as input for another.« less

Evaluation of a micro-scale wind model's performance over realistic building clusters using wind tunnel experiments

NASA Astrophysics Data System (ADS)

Zhang, Ning; Du, Yunsong; Miao, Shiguang; Fang, Xiaoyi

2016-08-01

The simulation performance over complex building clusters of a wind simulation model (Wind Information Field Fast Analysis model, WIFFA) in a micro-scale air pollutant dispersion model system (Urban Microscale Air Pollution dispersion Simulation model, UMAPS) is evaluated using various wind tunnel experimental data including the CEDVAL (Compilation of Experimental Data for Validation of Micro-Scale Dispersion Models) wind tunnel experiment data and the NJU-FZ experiment data (Nanjing University-Fang Zhuang neighborhood wind tunnel experiment data). The results show that the wind model can reproduce the vortexes triggered by urban buildings well, and the flow patterns in urban street canyons and building clusters can also be represented. Due to the complex shapes of buildings and their distributions, the simulation deviations/discrepancies from the measurements are usually caused by the simplification of the building shapes and the determination of the key zone sizes. The computational efficiencies of different cases are also discussed in this paper. The model has a high computational efficiency compared to traditional numerical models that solve the Navier-Stokes equations, and can produce very high-resolution (1-5 m) wind fields of a complex neighborhood scale urban building canopy (~ 1 km ×1 km) in less than 3 min when run on a personal computer.

Accurate calculation of mutational effects on the thermodynamics of inhibitor binding to p38α MAP kinase: a combined computational and experimental study.

PubMed

Zhu, Shun; Travis, Sue M; Elcock, Adrian H

2013-07-09

A major current challenge for drug design efforts focused on protein kinases is the development of drug resistance caused by spontaneous mutations in the kinase catalytic domain. The ubiquity of this problem means that it would be advantageous to develop fast, effective computational methods that could be used to determine the effects of potential resistance-causing mutations before they arise in a clinical setting. With this long-term goal in mind, we have conducted a combined experimental and computational study of the thermodynamic effects of active-site mutations on a well-characterized and high-affinity interaction between a protein kinase and a small-molecule inhibitor. Specifically, we developed a fluorescence-based assay to measure the binding free energy of the small-molecule inhibitor, SB203580, to the p38α MAP kinase and used it measure the inhibitor's affinity for five different kinase mutants involving two residues (Val38 and Ala51) that contact the inhibitor in the crystal structure of the inhibitor-kinase complex. We then conducted long, explicit-solvent thermodynamic integration (TI) simulations in an attempt to reproduce the experimental relative binding affinities of the inhibitor for the five mutants; in total, a combined simulation time of 18.5 μs was obtained. Two widely used force fields - OPLS-AA/L and Amber ff99SB-ILDN - were tested in the TI simulations. Both force fields produced excellent agreement with experiment for three of the five mutants; simulations performed with the OPLS-AA/L force field, however, produced qualitatively incorrect results for the constructs that contained an A51V mutation. Interestingly, the discrepancies with the OPLS-AA/L force field could be rectified by the imposition of position restraints on the atoms of the protein backbone and the inhibitor without destroying the agreement for other mutations; the ability to reproduce experiment depended, however, upon the strength of the restraints' force constant. Imposition of position restraints in corresponding simulations that used the Amber ff99SB-ILDN force field had little effect on their ability to match experiment. Overall, the study shows that both force fields can work well for predicting the effects of active-site mutations on small molecule binding affinities and demonstrates how a direct combination of experiment and computation can be a powerful strategy for developing an understanding of protein-inhibitor interactions.

A novel feedback algorithm for simulating controlled dynamics and confinement in the advanced reversed-field pinch

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

Dahlin, J.-E.; Scheffel, J.

2005-06-15

In the advanced reversed-field pinch (RFP), the current density profile is externally controlled to diminish tearing instabilities. Thus the scaling of energy confinement time with plasma current and density is improved substantially as compared to the conventional RFP. This may be numerically simulated by introducing an ad hoc electric field, adjusted to generate a tearing mode stable parallel current density profile. In the present work a current profile control algorithm, based on feedback of the fluctuating electric field in Ohm's law, is introduced into the resistive magnetohydrodynamic code DEBSP [D. D. Schnack and D. C. Baxter, J. Comput. Phys. 55,more » 485 (1984); D. D. Schnack, D. C. Barnes, Z. Mikic, D. S. Marneal, E. J. Caramana, and R. A. Nebel, Comput. Phys. Commun. 43, 17 (1986)]. The resulting radial magnetic field is decreased considerably, causing an increase in energy confinement time and poloidal {beta}. It is found that the parallel current density profile spontaneously becomes hollow, and that a formation, being related to persisting resistive g modes, appears close to the reversal surface.« less

A computational approach for hypersonic nonequilibrium radiation utilizing space partition algorithm and Gauss quadrature

NASA Astrophysics Data System (ADS)

Shang, J. S.; Andrienko, D. A.; Huang, P. G.; Surzhikov, S. T.

2014-06-01

An efficient computational capability for nonequilibrium radiation simulation via the ray tracing technique has been accomplished. The radiative rate equation is iteratively coupled with the aerodynamic conservation laws including nonequilibrium chemical and chemical-physical kinetic models. The spectral properties along tracing rays are determined by a space partition algorithm of the nearest neighbor search process, and the numerical accuracy is further enhanced by a local resolution refinement using the Gauss-Lobatto polynomial. The interdisciplinary governing equations are solved by an implicit delta formulation through the diminishing residual approach. The axisymmetric radiating flow fields over the reentry RAM-CII probe have been simulated and verified with flight data and previous solutions by traditional methods. A computational efficiency gain nearly forty times is realized over that of the existing simulation procedures.

Computational and Experimental Studies of Microstructure-Scale Porosity in Metallic Fuels for Improved Gas Swelling Behavior

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

Mllett, Paul; McDeavitt, Sean; Deo, Chaitanya

This proposal will investigate the stability of bimodal pore size distributions in metallic uranium and uranium-zirconium alloys during sintering and re-sintering annealing treatments. The project will utilize both computational and experimental approaches. The computational approach includes both Molecular Dynamics simulations to determine the self-diffusion coefficients in pure U and U-Zr alloys in single crystals, grain boundaries, and free surfaces, as well as calculations of grain boundary and free surface interfacial energies. Phase-field simulations using MOOSE will be conducted to study pore and grain structure evolution in microstructures with bimodal pore size distributions. Experiments will also be performed to validate themore » simulations, and measure the time-dependent densification of bimodal porous compacts.« less

Identifying equivalent sound sources from aeroacoustic simulations using a numerical phased array

NASA Astrophysics Data System (ADS)

Pignier, Nicolas J.; O'Reilly, Ciarán J.; Boij, Susann

2017-04-01

An application of phased array methods to numerical data is presented, aimed at identifying equivalent flow sound sources from aeroacoustic simulations. Based on phased array data extracted from compressible flow simulations, sound source strengths are computed on a set of points in the source region using phased array techniques assuming monopole propagation. Two phased array techniques are used to compute the source strengths: an approach using a Moore-Penrose pseudo-inverse and a beamforming approach using dual linear programming (dual-LP) deconvolution. The first approach gives a model of correlated sources for the acoustic field generated from the flow expressed in a matrix of cross- and auto-power spectral values, whereas the second approach results in a model of uncorrelated sources expressed in a vector of auto-power spectral values. The accuracy of the equivalent source model is estimated by computing the acoustic spectrum at a far-field observer. The approach is tested first on an analytical case with known point sources. It is then applied to the example of the flow around a submerged air inlet. The far-field spectra obtained from the source models for two different flow conditions are in good agreement with the spectra obtained with a Ffowcs Williams-Hawkings integral, showing the accuracy of the source model from the observer's standpoint. Various configurations for the phased array and for the sources are used. The dual-LP beamforming approach shows better robustness to changes in the number of probes and sources than the pseudo-inverse approach. The good results obtained with this simulation case demonstrate the potential of the phased array approach as a modelling tool for aeroacoustic simulations.

Performance analysis of the FDTD method applied to holographic volume gratings: Multi-core CPU versus GPU computing

NASA Astrophysics Data System (ADS)

Francés, J.; Bleda, S.; Neipp, C.; Márquez, A.; Pascual, I.; Beléndez, A.

2013-03-01

The finite-difference time-domain method (FDTD) allows electromagnetic field distribution analysis as a function of time and space. The method is applied to analyze holographic volume gratings (HVGs) for the near-field distribution at optical wavelengths. Usually, this application requires the simulation of wide areas, which implies more memory and time processing. In this work, we propose a specific implementation of the FDTD method including several add-ons for a precise simulation of optical diffractive elements. Values in the near-field region are computed considering the illumination of the grating by means of a plane wave for different angles of incidence and including absorbing boundaries as well. We compare the results obtained by FDTD with those obtained using a matrix method (MM) applied to diffraction gratings. In addition, we have developed two optimized versions of the algorithm, for both CPU and GPU, in order to analyze the improvement of using the new NVIDIA Fermi GPU architecture versus highly tuned multi-core CPU as a function of the size simulation. In particular, the optimized CPU implementation takes advantage of the arithmetic and data transfer streaming SIMD (single instruction multiple data) extensions (SSE) included explicitly in the code and also of multi-threading by means of OpenMP directives. A good agreement between the results obtained using both FDTD and MM methods is obtained, thus validating our methodology. Moreover, the performance of the GPU is compared to the SSE+OpenMP CPU implementation, and it is quantitatively determined that a highly optimized CPU program can be competitive for a wider range of simulation sizes, whereas GPU computing becomes more powerful for large-scale simulations.

A method for spectral DNS of low Rm channel flows based on the least dissipative modes

NASA Astrophysics Data System (ADS)

Kornet, Kacper; Pothérat, Alban

2015-10-01

We put forward a new type of spectral method for the direct numerical simulation of flows where anisotropy or very fine boundary layers are present. The main idea is to take advantage of the fact that such structures are dissipative and that their presence should reduce the number of degrees of freedom of the flow, when paradoxically, their fine resolution incurs extra computational cost in most current methods. The principle of this method is to use a functional basis with elements that already include these fine structures so as to avoid these extra costs. This leads us to develop an algorithm to implement a spectral method for arbitrary functional bases, and in particular, non-orthogonal ones. We construct a basic implementation of this algorithm to simulate magnetohydrodynamic (MHD) channel flows with an externally imposed, transverse magnetic field, where very thin boundary layers are known to develop along the channel walls. In this case, the sought functional basis can be built out of the eigenfunctions of the dissipation operator, which incorporate these boundary layers, and it turns out to be non-orthogonal. We validate this new scheme against numerical simulations of freely decaying MHD turbulence based on a finite volume code and it is found to provide accurate results. Its ability to fully resolve wall-bounded turbulence with a number of modes close to that required by the dynamics is demonstrated on a simple example. This opens the way to full-blown simulations of MHD turbulence under very high magnetic fields. Until now such simulations were too computationally expensive. In contrast to traditional methods the computational cost of the proposed method, does not depend on the intensity of the magnetic field.

The 3-D numerical simulation research of vacuum injector for linear induction accelerator

NASA Astrophysics Data System (ADS)

Liu, Dagang; Xie, Mengjun; Tang, Xinbing; Liao, Shuqing

2017-01-01

Simulation method for voltage in-feed and electron injection of vacuum injector is given, and verification of the simulated voltage and current is carried out. The numerical simulation for the magnetic field of solenoid is implemented, and a comparative analysis is conducted between the simulation results and experimental results. A semi-implicit difference algorithm is adopted to suppress the numerical noise, and a parallel acceleration algorithm is used for increasing the computation speed. The RMS emittance calculation method of the beam envelope equations is analyzed. In addition, the simulated results of RMS emittance are compared with the experimental data. Finally, influences of the ferromagnetic rings on the radial and axial magnetic fields of solenoid as well as the emittance of beam are studied.

Statistical Surrogate Modeling of Atmospheric Dispersion Events Using Bayesian Adaptive Splines

NASA Astrophysics Data System (ADS)

Francom, D.; Sansó, B.; Bulaevskaya, V.; Lucas, D. D.

2016-12-01

Uncertainty in the inputs of complex computer models, including atmospheric dispersion and transport codes, is often assessed via statistical surrogate models. Surrogate models are computationally efficient statistical approximations of expensive computer models that enable uncertainty analysis. We introduce Bayesian adaptive spline methods for producing surrogate models that capture the major spatiotemporal patterns of the parent model, while satisfying all the necessities of flexibility, accuracy and computational feasibility. We present novel methodological and computational approaches motivated by a controlled atmospheric tracer release experiment conducted at the Diablo Canyon nuclear power plant in California. Traditional methods for building statistical surrogate models often do not scale well to experiments with large amounts of data. Our approach is well suited to experiments involving large numbers of model inputs, large numbers of simulations, and functional output for each simulation. Our approach allows us to perform global sensitivity analysis with ease. We also present an approach to calibration of simulators using field data.

Numerical simulation of runaway electrons: 3-D effects on synchrotron radiation and impurity-based runaway current dissipation

NASA Astrophysics Data System (ADS)

del-Castillo-Negrete, D.; Carbajal, L.; Spong, D.; Izzo, V.

2018-05-01

Numerical simulations of runaway electrons (REs) with a particular emphasis on orbit dependent effects in 3-D magnetic fields are presented. The simulations were performed using the recently developed Kinetic Orbit Runaway electron Code (KORC) that computes the full-orbit relativistic dynamics in prescribed electric and magnetic fields including radiation damping and collisions. The two main problems of interest are synchrotron radiation and impurity-based RE dissipation. Synchrotron radiation is studied in axisymmetric fields and in 3-D magnetic configurations exhibiting magnetic islands and stochasticity. For passing particles in axisymmetric fields, neglecting orbit effects might underestimate or overestimate the total radiation power depending on the direction of the radial shift of the drift orbits. For trapped particles, the spatial distribution of synchrotron radiation exhibits localized "hot" spots at the tips of the banana orbits. In general, the radiation power per particle for trapped particles is higher than the power emitted by passing particles. The spatial distribution of synchrotron radiation in stochastic magnetic fields, obtained using the MHD code NIMROD, is strongly influenced by the presence of magnetic islands. 3-D magnetic fields also introduce a toroidal dependence on the synchrotron spectra, and neglecting orbit effects underestimates the total radiation power. In the presence of magnetic islands, the radiation damping of trapped particles is larger than the radiation damping of passing particles. Results modeling synchrotron emission by RE in DIII-D quiescent plasmas are also presented. The computation uses EFIT reconstructed magnetic fields and RE energy distributions fitted to the experimental measurements. Qualitative agreement is observed between the numerical simulations and the experiments for simplified RE pitch angle distributions. However, it is noted that to achieve quantitative agreement, it is necessary to use pitch angle distributions that depart from simplified 2-D Fokker-Planck equilibria. Finally, using the guiding center orbit model (KORC-GC), a preliminary study of pellet mitigated discharges in DIII-D is presented. The dependence of RE energy decay and current dissipation on initial energy and ionization levels of neon impurities is studied. The computed decay rates are within the range of experimental observations.

Projective simulation for artificial intelligence

NASA Astrophysics Data System (ADS)

Briegel, Hans J.; de Las Cuevas, Gemma

2012-05-01

We propose a model of a learning agent whose interaction with the environment is governed by a simulation-based projection, which allows the agent to project itself into future situations before it takes real action. Projective simulation is based on a random walk through a network of clips, which are elementary patches of episodic memory. The network of clips changes dynamically, both due to new perceptual input and due to certain compositional principles of the simulation process. During simulation, the clips are screened for specific features which trigger factual action of the agent. The scheme is different from other, computational, notions of simulation, and it provides a new element in an embodied cognitive science approach to intelligent action and learning. Our model provides a natural route for generalization to quantum-mechanical operation and connects the fields of reinforcement learning and quantum computation.

Projective simulation for artificial intelligence

PubMed Central

Briegel, Hans J.; De las Cuevas, Gemma

2012-01-01

We propose a model of a learning agent whose interaction with the environment is governed by a simulation-based projection, which allows the agent to project itself into future situations before it takes real action. Projective simulation is based on a random walk through a network of clips, which are elementary patches of episodic memory. The network of clips changes dynamically, both due to new perceptual input and due to certain compositional principles of the simulation process. During simulation, the clips are screened for specific features which trigger factual action of the agent. The scheme is different from other, computational, notions of simulation, and it provides a new element in an embodied cognitive science approach to intelligent action and learning. Our model provides a natural route for generalization to quantum-mechanical operation and connects the fields of reinforcement learning and quantum computation. PMID:22590690

COMPUTER SIMULATOR (BEST) FOR DESIGNING SULFATE-REDUCING BACTERIA FIELD BIOREACTORS

EPA Science Inventory

BEST (bioreactor economics, size and time of operation) is a spreadsheet-based model that is used in conjunction with public domain software, PhreeqcI. BEST is used in the design process of sulfate-reducing bacteria (SRB) field bioreactors to passively treat acid mine drainage (A...

Field Systems Research: Sport Pedagogy Perspectives.

ERIC Educational Resources Information Center

Locke, Lawrence F.; And Others

1992-01-01

These articles contain responses from several scholars on the issue of field systems analysis (FSA). The scholars offer critiques from their sport pedagogy perspectives, a reaction relating FSA to personal examinations of teaching expertise, and a discussion of how computer simulation informs the study of expert teachers. (SM)

Large-scale dynamo action precedes turbulence in shearing box simulations of the magnetorotational instability

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

Bhat, Pallavi; Ebrahimi, Fatima; Blackman, Eric G.

Here, we study the dynamo generation (exponential growth) of large-scale (planar averaged) fields in unstratified shearing box simulations of the magnetorotational instability (MRI). In contrast to previous studies restricted to horizontal (x–y) averaging, we also demonstrate the presence of large-scale fields when vertical (y–z) averaging is employed instead. By computing space–time planar averaged fields and power spectra, we find large-scale dynamo action in the early MRI growth phase – a previously unidentified feature. Non-axisymmetric linear MRI modes with low horizontal wavenumbers and vertical wavenumbers near that of expected maximal growth, amplify the large-scale fields exponentially before turbulence and high wavenumbermore » fluctuations arise. Thus the large-scale dynamo requires only linear fluctuations but not non-linear turbulence (as defined by mode–mode coupling). Vertical averaging also allows for monitoring the evolution of the large-scale vertical field and we find that a feedback from horizontal low wavenumber MRI modes provides a clue as to why the large-scale vertical field sustains against turbulent diffusion in the non-linear saturation regime. We compute the terms in the mean field equations to identify the individual contributions to large-scale field growth for both types of averaging. The large-scale fields obtained from vertical averaging are found to compare well with global simulations and quasi-linear analytical analysis from a previous study by Ebrahimi & Blackman. We discuss the potential implications of these new results for understanding the large-scale MRI dynamo saturation and turbulence.« less

Large-scale dynamo action precedes turbulence in shearing box simulations of the magnetorotational instability

DOE PAGES

Bhat, Pallavi; Ebrahimi, Fatima; Blackman, Eric G.

2016-07-06

Here, we study the dynamo generation (exponential growth) of large-scale (planar averaged) fields in unstratified shearing box simulations of the magnetorotational instability (MRI). In contrast to previous studies restricted to horizontal (x–y) averaging, we also demonstrate the presence of large-scale fields when vertical (y–z) averaging is employed instead. By computing space–time planar averaged fields and power spectra, we find large-scale dynamo action in the early MRI growth phase – a previously unidentified feature. Non-axisymmetric linear MRI modes with low horizontal wavenumbers and vertical wavenumbers near that of expected maximal growth, amplify the large-scale fields exponentially before turbulence and high wavenumbermore » fluctuations arise. Thus the large-scale dynamo requires only linear fluctuations but not non-linear turbulence (as defined by mode–mode coupling). Vertical averaging also allows for monitoring the evolution of the large-scale vertical field and we find that a feedback from horizontal low wavenumber MRI modes provides a clue as to why the large-scale vertical field sustains against turbulent diffusion in the non-linear saturation regime. We compute the terms in the mean field equations to identify the individual contributions to large-scale field growth for both types of averaging. The large-scale fields obtained from vertical averaging are found to compare well with global simulations and quasi-linear analytical analysis from a previous study by Ebrahimi & Blackman. We discuss the potential implications of these new results for understanding the large-scale MRI dynamo saturation and turbulence.« less

Protocols for Molecular Dynamics Simulations of RNA Nanostructures.

PubMed

Kim, Taejin; Kasprzak, Wojciech K; Shapiro, Bruce A

2017-01-01

Molecular dynamics (MD) simulations have been used as one of the main research tools to study a wide range of biological systems and bridge the gap between X-ray crystallography or NMR structures and biological mechanism. In the field of RNA nanostructures, MD simulations have been used to fix steric clashes in computationally designed RNA nanostructures, characterize the dynamics, and investigate the interaction between RNA and other biomolecules such as delivery agents and membranes.In this chapter we present examples of computational protocols for molecular dynamics simulations in explicit and implicit solvent using the Amber Molecular Dynamics Package. We also show examples of post-simulation analysis steps and briefly mention selected tools beyond the Amber package. Limitations of the methods, tools, and protocols are also discussed. Most of the examples are illustrated for a small RNA duplex (helix), but the protocols are applicable to any nucleic acid structure, subject only to the computational speed and memory limitations of the hardware available to the user.

The Promise of Quantum Simulation.

PubMed

Muller, Richard P; Blume-Kohout, Robin

2015-08-25

Quantum simulations promise to be one of the primary applications of quantum computers, should one be constructed. This article briefly summarizes the history of quantum simulation in light of the recent result of Wang and co-workers, demonstrating calculation of the ground and excited states for a HeH(+) molecule, and concludes with a discussion of why this and other recent progress in the field suggest that quantum simulations of quantum chemistry have a bright future.

A dual communicator and dual grid-resolution algorithm for petascale simulations of turbulent mixing at high Schmidt number

NASA Astrophysics Data System (ADS)

Clay, M. P.; Buaria, D.; Gotoh, T.; Yeung, P. K.

2017-10-01

A new dual-communicator algorithm with very favorable performance characteristics has been developed for direct numerical simulation (DNS) of turbulent mixing of a passive scalar governed by an advection-diffusion equation. We focus on the regime of high Schmidt number (S c), where because of low molecular diffusivity the grid-resolution requirements for the scalar field are stricter than those for the velocity field by a factor √{ S c }. Computational throughput is improved by simulating the velocity field on a coarse grid of Nv3 points with a Fourier pseudo-spectral (FPS) method, while the passive scalar is simulated on a fine grid of Nθ3 points with a combined compact finite difference (CCD) scheme which computes first and second derivatives at eighth-order accuracy. A static three-dimensional domain decomposition and a parallel solution algorithm for the CCD scheme are used to avoid the heavy communication cost of memory transposes. A kernel is used to evaluate several approaches to optimize the performance of the CCD routines, which account for 60% of the overall simulation cost. On the petascale supercomputer Blue Waters at the University of Illinois, Urbana-Champaign, scalability is improved substantially with a hybrid MPI-OpenMP approach in which a dedicated thread per NUMA domain overlaps communication calls with computational tasks performed by a separate team of threads spawned using OpenMP nested parallelism. At a target production problem size of 81923 (0.5 trillion) grid points on 262,144 cores, CCD timings are reduced by 34% compared to a pure-MPI implementation. Timings for 163843 (4 trillion) grid points on 524,288 cores encouragingly maintain scalability greater than 90%, although the wall clock time is too high for production runs at this size. Performance monitoring with CrayPat for problem sizes up to 40963 shows that the CCD routines can achieve nearly 6% of the peak flop rate. The new DNS code is built upon two existing FPS and CCD codes. With the grid ratio Nθ /Nv = 8, the disparity in the computational requirements for the velocity and scalar problems is addressed by splitting the global communicator MPI_COMM_WORLD into disjoint communicators for the velocity and scalar fields, respectively. Inter-communicator transfer of the velocity field from the velocity communicator to the scalar communicator is handled with discrete send and non-blocking receive calls, which are overlapped with other operations on the scalar communicator. For production simulations at Nθ = 8192 and Nv = 1024 on 262,144 cores for the scalar field, the DNS code achieves 94% strong scaling relative to 65,536 cores and 92% weak scaling relative to Nθ = 1024 and Nv = 128 on 512 cores.

Color appearance for photorealistic image synthesis

NASA Astrophysics Data System (ADS)

Marini, Daniele; Rizzi, Alessandro; Rossi, Maurizio

2000-12-01

Photorealistic Image Synthesis is a relevant research and application field in computer graphics, whose aim is to produce synthetic images that are undistinguishable from real ones. Photorealism is based upon accurate computational models of light material interaction, that allow us to compute the spectral intensity light field of a geometrically described scene. The fundamental methods are ray tracing and radiosity. While radiosity allows us to compute the diffuse component of the emitted and reflected light, applying ray tracing in a two pass solution we can also cope with non diffuse properties of the model surfaces. Both methods can be implemented to generate an accurate photometric distribution of light of the simulated environment. A still open problem is the visualization phase, whose purpose is to display the final result of the simulated mode on a monitor screen or on a printed paper. The tone reproduction problem consists of finding the best solution to compress the extended dynamic range of the computed light field into the limited range of the displayable colors. Recently some scholars have addressed this problem considering the perception stage of image formation, so including a model of the human visual system in the visualization process. In this paper we present a working hypothesis to solve the tone reproduction problem of synthetic image generation, integrating Retinex perception model into the photo realistic image synthesis context.

Implementation of interconnect simulation tools in spice

NASA Technical Reports Server (NTRS)

Satsangi, H.; Schutt-Aine, J. E.

1993-01-01

Accurate computer simulation of high speed digital computer circuits and communication circuits requires a multimode approach to simulate both the devices and the interconnects between devices. Classical circuit analysis algorithms (lumped parameter) are needed for circuit devices and the network formed by the interconnected devices. The interconnects, however, have to be modeled as transmission lines which incorporate electromagnetic field analysis. An approach to writing a multimode simulator is to take an existing software package which performs either lumped parameter analysis or field analysis and add the missing type of analysis routines to the package. In this work a traditionally lumped parameter simulator, SPICE, is modified so that it will perform lossy transmission line analysis using a different model approach. Modifying SPICE3E2 or any other large software package is not a trivial task. An understanding of the programming conventions used, simulation software, and simulation algorithms is required. This thesis was written to clarify the procedure for installing a device into SPICE3E2. The installation of three devices is documented and the installations of the first two provide a foundation for installation of the lossy line which is the third device. The details of discussions are specific to SPICE, but the concepts will be helpful when performing installations into other circuit analysis packages.

Retrieving Storm Electric Fields from Aircrfaft Field Mill Data: Part II: Applications

NASA Technical Reports Server (NTRS)

Koshak, William; Mach, D. M.; Christian H. J.; Stewart, M. F.; Bateman M. G.

2006-01-01

The Lagrange multiplier theory developed in Part I of this study is applied to complete a relative calibration of a Citation aircraft that is instrumented with six field mill sensors. When side constraints related to average fields are used, the Lagrange multiplier method performs well in computer simulations. For mill measurement errors of 1 V m(sup -1) and a 5 V m(sup -1) error in the mean fair-weather field function, the 3D storm electric field is retrieved to within an error of about 12%. A side constraint that involves estimating the detailed structure of the fair-weather field was also tested using computer simulations. For mill measurement errors of 1 V m(sup -l), the method retrieves the 3D storm field to within an error of about 8% if the fair-weather field estimate is typically within 1 V m(sup -1) of the true fair-weather field. Using this type of side constraint and data from fair-weather field maneuvers taken on 29 June 2001, the Citation aircraft was calibrated. Absolute calibration was completed using the pitch down method developed in Part I, and conventional analyses. The resulting calibration matrices were then used to retrieve storm electric fields during a Citation flight on 2 June 2001. The storm field results are encouraging and agree favorably in many respects with results derived from earlier (iterative) techniques of calibration.

Multidimensional computer simulation of Stirling cycle engines

NASA Technical Reports Server (NTRS)

Hall, C. A.; Porsching, T. A.; Medley, J.; Tew, R. C.

1990-01-01

The computer code ALGAE (algorithms for the gas equations) treats incompressible, thermally expandable, or locally compressible flows in complicated two-dimensional flow regions. The solution method, finite differencing schemes, and basic modeling of the field equations in ALGAE are applicable to engineering design settings of the type found in Stirling cycle engines. The use of ALGAE to model multiple components of the space power research engine (SPRE) is reported. Videotape computer simulations of the transient behavior of the working gas (helium) in the heater-regenerator-cooler complex of the SPRE demonstrate the usefulness of such a program in providing information on thermal and hydraulic phenomena in multiple component sections of the SPRE.

The Application of Web-based Computer-assisted Instruction Courseware within Health Assessment

NASA Astrophysics Data System (ADS)

Xiuyan, Guo

Health assessment is a clinical nursing course and places emphasis on clinical skills. The application of computer-assisted instruction in the field of nursing teaching solved the problems in the traditional lecture class. This article stated teaching experience of web-based computer-assisted instruction, based upon a two-year study of computer-assisted instruction courseware use within the course health assessment. The computer-assisted instruction courseware could develop teaching structure, simulate clinical situations, create teaching situations and facilitate students study.

Computational findings of metastable ferroelectric phases of squaric acid

NASA Astrophysics Data System (ADS)

Ishibashi, Shoji; Horiuchi, Sachio; Kumai, Reiji

2018-05-01

Antiferroelectric-to-ferroelectric transitions in squaric acid are simulated by computationally applying a static electric field. Depending on the direction of the electric field, two different metastable ferroelectric (and piezoelectric) phases have been found. One of them corresponds to the experimentally confirmed phase, whereas the other is an optimally polarized phase. The structural details of these phases have been determined as a function of the electric field. The spontaneous polarization values of the phases are 14.5 and 20.5 μ C /cm2, respectively, and are relatively high among those of the existing organic ferroelectrics.

Semi-physical simulation test for micro CMOS star sensor

NASA Astrophysics Data System (ADS)

Yang, Jian; Zhang, Guang-jun; Jiang, Jie; Fan, Qiao-yun

2008-03-01

A designed star sensor must be extensively tested before launching. Testing star sensor requires complicated process with much time and resources input. Even observing sky on the ground is a challenging and time-consuming job, requiring complicated and expensive equipments, suitable time and location, and prone to be interfered by weather. And moreover, not all stars distributed on the sky can be observed by this testing method. Semi-physical simulation in laboratory reduces the testing cost and helps to debug, analyze and evaluate the star sensor system while developing the model. The test system is composed of optical platform, star field simulator, star field simulator computer, star sensor and the central data processing computer. The test system simulates the starlight with high accuracy and good parallelism, and creates static or dynamic image in FOV (Field of View). The conditions of the test are close to observing real sky. With this system, the test of a micro star tracker designed by Beijing University of Aeronautics and Astronautics has been performed successfully. Some indices including full-sky autonomous star identification time, attitude update frequency and attitude precision etc. meet design requirement of the star sensor. Error source of the testing system is also analyzed. It is concluded that the testing system is cost-saving, efficient, and contributes to optimizing the embed arithmetic, shortening the development cycle and improving engineering design processes.

DKIST Adaptive Optics System: Simulation Results

NASA Astrophysics Data System (ADS)

Marino, Jose; Schmidt, Dirk

2016-05-01

The 4 m class Daniel K. Inouye Solar Telescope (DKIST), currently under construction, will be equipped with an ultra high order solar adaptive optics (AO) system. The requirements and capabilities of such a solar AO system are beyond those of any other solar AO system currently in operation. We must rely on solar AO simulations to estimate and quantify its performance.We present performance estimation results of the DKIST AO system obtained with a new solar AO simulation tool. This simulation tool is a flexible and fast end-to-end solar AO simulator which produces accurate solar AO simulations while taking advantage of current multi-core computer technology. It relies on full imaging simulations of the extended field Shack-Hartmann wavefront sensor (WFS), which directly includes important secondary effects such as field dependent distortions and varying contrast of the WFS sub-aperture images.

Evaluation of permeability and non-Darcy flow in vuggy macroporous limestone aquifer samples with lattice Boltzmann methods

USGS Publications Warehouse

Sukop, Michael C.; Huang, Haibo; Alvarez, Pedro F.; Variano, Evan A.; Cunningham, Kevin J.

2013-01-01

Lattice Boltzmann flow simulations provide a physics-based means of estimating intrinsic permeability from pore structure and accounting for inertial flow that leads to departures from Darcy's law. Simulations were used to compute intrinsic permeability where standard measurement methods may fail and to provide better understanding of departures from Darcy's law under field conditions. Simulations also investigated resolution issues. Computed tomography (CT) images were acquired at 0.8 mm interscan spacing for seven samples characterized by centimeter-scale biogenic vuggy macroporosity from the extremely transmissive sole-source carbonate karst Biscayne aquifer in southeastern Florida. Samples were as large as 0.3 m in length; 7–9 cm-scale-length subsamples were used for lattice Boltzmann computations. Macroporosity of the subsamples was as high as 81%. Matrix porosity was ignored in the simulations. Non-Darcy behavior led to a twofold reduction in apparent hydraulic conductivity as an applied hydraulic gradient increased to levels observed at regional scale within the Biscayne aquifer; larger reductions are expected under higher gradients near wells and canals. Thus, inertial flows and departures from Darcy's law may occur under field conditions. Changes in apparent hydraulic conductivity with changes in head gradient computed with the lattice Boltzmann model closely fit the Darcy-Forchheimer equation allowing estimation of the Forchheimer parameter. CT-scan resolution appeared adequate to capture intrinsic permeability; however, departures from Darcy behavior were less detectable as resolution coarsened.

DSMC simulation of the interaction between rarefied free jets

NASA Technical Reports Server (NTRS)

Dagum, Leonardo; Zhu, S. H. K.

1993-01-01

This paper presents a direct simulation Monte Carlo (DSMC) calculation of two interacting free jets exhausting into vacuum. The computed flow field is compared against available experimental data and shows excellent agreement everywhere except in the very near field (less than one orifice diameter downstream of the jet exhaust plane). The lack of agreement in this region is attributed to having assumed an inviscid boundary condition for the orifice lip. The results serve both to validate the DSMC code for a very complex, three dimensional non-equilibrium flow field, and to provide some insight as to the complicated nature of this flow.

Dual-scale phase-field simulation of Mg-Al alloy solidification

NASA Astrophysics Data System (ADS)

Monas, A.; Shchyglo, O.; Höche, D.; Tegeler, M.; Steinbach, I.

2015-06-01

Phase-field simulations of the nucleation and growth of primary α-Mg phase as well as secondary, β-phase of a Mg-Al alloy are presented. The nucleation model for α- and β-Mg phases is based on the “free growth model” by Greer et al.. After the α-Mg phase solidification we study a divorced eutectic growth of α- and β-Mg phases in a zoomed in melt channel between α-phase dendrites. The simulated cooling curves and final microstructures of α-grains are compared with experiments. In order to further enhance the resolution of the interdendritic region a high-performance computing approach has been used allowing significant simulation speed gain when using supercomputing facilities.

Simulation of the Flow Field Associated with a Rocket Thruster Having an Attached Panel

NASA Technical Reports Server (NTRS)

Davoudzadeh, Farhad; Liu, Nan-Suey

2003-01-01

Two-dimensional inviscid and viscous numerical simulations are performed to predict the flow field induced by a H2-O2 rocket thruster and to provide insight into the heat load on the articles placed in the hot gas exhaust of the thruster under a variety of operating conditions, using the National Combustion Code (NCC). The simulations have captured physical details of the flow field, such as the plume formation and expansion, formation of the shock waves and their effects on the temperature and pressure distributions on the walls of the apparatus and the flat panel. Comparison between the computed results for 2-D and adiabatic walls and the related experimental measurements for 3-D and cooled walls shows that the results of the simulations are consistent with those obtained from the related rig tests.

Physics-based statistical model and simulation method of RF propagation in urban environments

DOEpatents

Pao, Hsueh-Yuan; Dvorak, Steven L.

2010-09-14

A physics-based statistical model and simulation/modeling method and system of electromagnetic wave propagation (wireless communication) in urban environments. In particular, the model is a computationally efficient close-formed parametric model of RF propagation in an urban environment which is extracted from a physics-based statistical wireless channel simulation method and system. The simulation divides the complex urban environment into a network of interconnected urban canyon waveguides which can be analyzed individually; calculates spectral coefficients of modal fields in the waveguides excited by the propagation using a database of statistical impedance boundary conditions which incorporates the complexity of building walls in the propagation model; determines statistical parameters of the calculated modal fields; and determines a parametric propagation model based on the statistical parameters of the calculated modal fields from which predictions of communications capability may be made.

An efficient spectral method for the simulation of dynamos in Cartesian geometry and its implementation on massively parallel computers

NASA Astrophysics Data System (ADS)

Stellmach, Stephan; Hansen, Ulrich

2008-05-01

Numerical simulations of the process of convection and magnetic field generation in planetary cores still fail to reach geophysically realistic control parameter values. Future progress in this field depends crucially on efficient numerical algorithms which are able to take advantage of the newest generation of parallel computers. Desirable features of simulation algorithms include (1) spectral accuracy, (2) an operation count per time step that is small and roughly proportional to the number of grid points, (3) memory requirements that scale linear with resolution, (4) an implicit treatment of all linear terms including the Coriolis force, (5) the ability to treat all kinds of common boundary conditions, and (6) reasonable efficiency on massively parallel machines with tens of thousands of processors. So far, algorithms for fully self-consistent dynamo simulations in spherical shells do not achieve all these criteria simultaneously, resulting in strong restrictions on the possible resolutions. In this paper, we demonstrate that local dynamo models in which the process of convection and magnetic field generation is only simulated for a small part of a planetary core in Cartesian geometry can achieve the above goal. We propose an algorithm that fulfills the first five of the above criteria and demonstrate that a model implementation of our method on an IBM Blue Gene/L system scales impressively well for up to O(104) processors. This allows for numerical simulations at rather extreme parameter values.

Ground testing and simulation. II - Aerodynamic testing and simulation: Saving lives, time, and money

NASA Technical Reports Server (NTRS)

Dayman, B., Jr.; Fiore, A. W.

1974-01-01

The present work discusses in general terms the various kinds of ground facilities, in particular, wind tunnels, which support aerodynamic testing. Since not all flight parameters can be simulated simultaneously, an important problem consists in matching parameters. It is pointed out that there is a lack of wind tunnels for a complete Reynolds-number simulation. Using a computer to simulate flow fields can result in considerable reduction of wind-tunnel hours required to develop a given flight vehicle.

Analysis of the Characteristics of a Rotary Stepper Micromotor

NASA Astrophysics Data System (ADS)

Sone, Junji; Mizuma, Toshinari; Masunaga, Masakazu; Mochizuki, Shunsuke; Sarajic, Edin; Yamahata, Christophe; Fujita, Hiroyuki

A 3-phase electrostatic stepper micromotor was developed. To improve its performance for actual use, we have conducted numerical simulation to optimize the design. An improved simulation method is needed for calculation of various cases. To conduct circuit simulation of this micromotor, its structure is simplified, and a function for computing the force excited by the electrostatic field is added to the circuit simulator. We achieved a reasonably accurate simulation. We also considered an optimal drive waveform to achieve low-voltage operation.

Algorithms for Haptic Rendering of 3D Objects

NASA Technical Reports Server (NTRS)

Basdogan, Cagatay; Ho, Chih-Hao; Srinavasan, Mandayam

2003-01-01

Algorithms have been developed to provide haptic rendering of three-dimensional (3D) objects in virtual (that is, computationally simulated) environments. The goal of haptic rendering is to generate tactual displays of the shapes, hardnesses, surface textures, and frictional properties of 3D objects in real time. Haptic rendering is a major element of the emerging field of computer haptics, which invites comparison with computer graphics. We have already seen various applications of computer haptics in the areas of medicine (surgical simulation, telemedicine, haptic user interfaces for blind people, and rehabilitation of patients with neurological disorders), entertainment (3D painting, character animation, morphing, and sculpting), mechanical design (path planning and assembly sequencing), and scientific visualization (geophysical data analysis and molecular manipulation).

Atomistic study of mixing at high Z / low Z interfaces at Warm Dense Matter Conditions

NASA Astrophysics Data System (ADS)

Haxhimali, Tomorr; Glosli, James; Rudd, Robert; Lawrence Livermore National Laboratory Team

2016-10-01

We use atomistic simulations to study different aspects of mixing occurring at an initially sharp interface of high Z and low Z plasmas in the Warm/Hot Dense Matter regime. We consider a system of Diamond (the low Z component) in contact with Ag (the high Z component), which undergoes rapid isochoric heating from room temperature up to 10 eV, rapidly changing the solids into warm dense matter at solid density. We simulate the motion of ions via the screened Coulomb potential. The electric field, the electron density and ionizations level are computed on the fly by solving Poisson equation. The spatially varying screening lengths computed from the electron cloud are included in this effective interaction; the electrons are not simulated explicitly. We compute the electric field generated at the Ag-C interface as well as the dynamics of the ions during the mixing process occurring at the plasma interface. Preliminary results indicate an anomalous transport of high Z ions (Ag) into the low Z component (C); a phenomenon that is partially related to the enhanced transport of ions due to the generated electric field. These results are in agreement with recent experimental observation on Au-diamond plasma interface. This work was performed under the auspices of the US Dept. of Energy by Lawrence Livermore National Security, LLC under Contract DE-AC52-07NA27344.

Flowfield analysis of helicopter rotor in hover and forward flight based on CFD

NASA Astrophysics Data System (ADS)

Zhao, Qinghe; Li, Xiaodong

2018-05-01

The helicopter rotor field is simulated in hover and forward flight based on Computational Fluid Dynamics(CFD). In hover case only one rotor is simulated with the periodic boundary condition in the rotational coordinate system and the grid is fixed. In the non-lift forward flight case, the total rotor is simulated in inertia coordinate system and the whole grid moves rigidly. The dual-time implicit scheme is applied to simulate the unsteady flowfield on the movement grids. The k – ω turbulence model is employed in order to capture the effects of turbulence. To verify the solver, the flowfield around the Caradonna-Tung rotor is computed. The comparison shows a good agreement between the numerical results and the experimental data.

Movement and collision of Lagrangian particles in hydro-turbine intakes: a case study

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

Romero-Gomez, Pedro; Richmond, Marshall C.

Studies of the stress/survival of migratory fish during downstream passage through operating hydro-turbines are normally conducted to determine the fish-friendliness of units. One field approach consisting of recording extreme hydraulics with autonomous sensors is largely sensitive to the conditions of sensor release and the initial trajectories at the turbine intake. This study applies a modelling strategy based on flow simulations using computational fluid dynamics and Lagrangian particle tracking to represent the travel of live fish and autonomous sensor devices through hydro-turbine intakes. For the flow field calculation, the simulations were conducted with both a time-averaging turbulence model and an eddy-resolvingmore » technique. For the particle tracking calculation, different modelling assumptions for turbulence forcing, mass formulation, buoyancy, and release condition were tested. The modelling assumptions are evaluated with respect to data sets collected using a laboratory physical model and an autonomous sensor device deployed at Ice Harbor Dam (Snake River, State of Washington, U.S.A.) at the same discharge and release point as in the present computer simulations. We found an acceptable agreement between the simulated results and observed data and discuss relevant features of Lagrangian particle movement that are critical in turbine design and in the experimental design of field studies.« less

Field Trips in College Biology and Ecology Courses: Revisiting Benefits and Drawbacks

ERIC Educational Resources Information Center

Lei, Simon A.

2010-01-01

Learning is best served when students are mentally and physically (actively participation) in the process. Most college and university instructors consist of lectures, discussions, instructional videos, computer simulations, online teaching, guest speakers, but also include active learning components of laboratories, greenhouses, and field trips.…

VERIFICATION OF THE HYDROLOGIC EVALUATION OF LANDFILL PERFORMANCE (HELP) MODEL USING FIELD DATA

EPA Science Inventory

The report describes a study conducted to verify the Hydrologic Evaluation of Landfill Performance (HELP) computer model using existing field data from a total of 20 landfill cells at 7 sites in the United States. Simulations using the HELP model were run to compare the predicted...

Simulation of a hydrocarbon fueled scramjet exhaust

NASA Technical Reports Server (NTRS)

Leng, J.

1982-01-01

Exhaust nozzle flow fields for a fully integrated, hydrocarbon burning scramjet were calculated for flight conditions of M (undisturbed free stream) = 4 at 6.1 km altitude and M (undisturbed free stream) = 6 at 30.5 km altitude. Equilibrium flow, frozen flow, and finite rate chemistry effects are considered. All flow fields were calculated by method of characteristics. Finite rate chemistry results were evaluated by a one dimensional code (Bittker) using streamtube area distributions extracted from the equilibrium flow field, and compared to very slow artificial rate cases for the same streamtube area distribution. Several candidate substitute gas mixtures, designed to simulate the gas dynamics of the real engine exhaust flow, were examined. Two mixtures are found to give excellent simulations of the specified exhaust flow fields when evaluated by the same method of characteristics computer code.

Gibbs sampling on large lattice with GMRF

NASA Astrophysics Data System (ADS)

Marcotte, Denis; Allard, Denis

2018-02-01

Gibbs sampling is routinely used to sample truncated Gaussian distributions. These distributions naturally occur when associating latent Gaussian fields to category fields obtained by discrete simulation methods like multipoint, sequential indicator simulation and object-based simulation. The latent Gaussians are often used in data assimilation and history matching algorithms. When the Gibbs sampling is applied on a large lattice, the computing cost can become prohibitive. The usual practice of using local neighborhoods is unsatisfying as it can diverge and it does not reproduce exactly the desired covariance. A better approach is to use Gaussian Markov Random Fields (GMRF) which enables to compute the conditional distributions at any point without having to compute and invert the full covariance matrix. As the GMRF is locally defined, it allows simultaneous updating of all points that do not share neighbors (coding sets). We propose a new simultaneous Gibbs updating strategy on coding sets that can be efficiently computed by convolution and applied with an acceptance/rejection method in the truncated case. We study empirically the speed of convergence, the effect of choice of boundary conditions, of the correlation range and of GMRF smoothness. We show that the convergence is slower in the Gaussian case on the torus than for the finite case studied in the literature. However, in the truncated Gaussian case, we show that short scale correlation is quickly restored and the conditioning categories at each lattice point imprint the long scale correlation. Hence our approach enables to realistically apply Gibbs sampling on large 2D or 3D lattice with the desired GMRF covariance.

Aerodynamic characterization of the jet of an arc wind tunnel

NASA Astrophysics Data System (ADS)

Zuppardi, Gennaro; Esposito, Antonio

2016-11-01

It is well known that, due to a very aggressive environment and to a rather high rarefaction level of the arc wind tunnel jet, the measurement of fluid-dynamic parameters is difficult. For this reason, the aerodynamic characterization of the jet relies also on computer codes, simulating the operation of the tunnel. The present authors already used successfully such a kind of computing procedure for the tests in the arc wind tunnel (SPES) in Naples (Italy). In the present work an improved procedure is proposed. Like the former procedure also the present procedure relies on two codes working in tandem: 1) one-dimensional code simulating the inviscid and thermally not-conducting flow field in the torch, in the mix-chamber and in the nozzle up to the position, along the nozzle axis, of the continuum breakdown, 2) Direct Simulation Monte Carlo (DSMC) code simulating the flow field in the remaining part of the nozzle. In the present procedure, the DSMC simulation includes the simulation both in the nozzle and in the test chamber. An interesting problem, considered in this paper by means of the present procedure, has been the simulation of the flow field around a Pitot tube and of the related measurement of the stagnation pressure. The measured stagnation pressure, under rarefied conditions, may be even four times the theoretical value. Therefore a substantial correction has to be applied to the measured pressure. In the present paper a correction factor for the stagnation pressure measured in SPES is proposed. The analysis relies on twelve tests made in SPES.

Numerical Computation of Electric Field and Potential Along Silicone Rubber Insulators Under Contaminated and Dry Band Conditions

NASA Astrophysics Data System (ADS)

Arshad; Nekahi, A.; McMeekin, S. G.; Farzaneh, M.

2016-09-01

Electrical field distribution along the insulator surface is considered one of the important parameters for the performance evaluation of outdoor insulators. In this paper numerical simulations were carried out to investigate the electric field and potential distribution along silicone rubber insulators under various polluted and dry band conditions. Simulations were performed using commercially available simulation package Comsol Multiphysics based on the finite element method. Various pollution severity levels were simulated by changing the conductivity of pollution layer. Dry bands of 2 cm width were inserted at the high voltage end, ground end, middle part, shed, sheath, and at the junction of shed and sheath to investigate the effect of dry band location and width on electric field and potential distribution. Partial pollution conditions were simulated by applying pollution layer on the top and bottom surface respectively. It was observed from the simulation results that electric field intensity was higher at the metal electrode ends and at the junction of dry bands. Simulation results showed that potential distribution is nonlinear in the case of clean and partially polluted insulator and linear for uniform pollution layer. Dry band formation effect both potential and electric field distribution. Power dissipated along the insulator surface and the resultant heat generation was also studied. The results of this study could be useful in the selection of polymeric insulators for contaminated environments.

Simulating realistic predator signatures in quantitative fatty acid signature analysis

USGS Publications Warehouse

Bromaghin, Jeffrey F.

2015-01-01

Diet estimation is an important field within quantitative ecology, providing critical insights into many aspects of ecology and community dynamics. Quantitative fatty acid signature analysis (QFASA) is a prominent method of diet estimation, particularly for marine mammal and bird species. Investigators using QFASA commonly use computer simulation to evaluate statistical characteristics of diet estimators for the populations they study. Similar computer simulations have been used to explore and compare the performance of different variations of the original QFASA diet estimator. In both cases, computer simulations involve bootstrap sampling prey signature data to construct pseudo-predator signatures with known properties. However, bootstrap sample sizes have been selected arbitrarily and pseudo-predator signatures therefore may not have realistic properties. I develop an algorithm to objectively establish bootstrap sample sizes that generates pseudo-predator signatures with realistic properties, thereby enhancing the utility of computer simulation for assessing QFASA estimator performance. The algorithm also appears to be computationally efficient, resulting in bootstrap sample sizes that are smaller than those commonly used. I illustrate the algorithm with an example using data from Chukchi Sea polar bears (Ursus maritimus) and their marine mammal prey. The concepts underlying the approach may have value in other areas of quantitative ecology in which bootstrap samples are post-processed prior to their use.

GPU-based Green's function simulations of shear waves generated by an applied acoustic radiation force in elastic and viscoelastic models.

PubMed

Yang, Yiqun; Urban, Matthew W; McGough, Robert J

2018-05-15

Shear wave calculations induced by an acoustic radiation force are very time-consuming on desktop computers, and high-performance graphics processing units (GPUs) achieve dramatic reductions in the computation time for these simulations. The acoustic radiation force is calculated using the fast near field method and the angular spectrum approach, and then the shear waves are calculated in parallel with Green's functions on a GPU. This combination enables rapid evaluation of shear waves for push beams with different spatial samplings and for apertures with different f/#. Relative to shear wave simulations that evaluate the same algorithm on an Intel i7 desktop computer, a high performance nVidia GPU reduces the time required for these calculations by a factor of 45 and 700 when applied to elastic and viscoelastic shear wave simulation models, respectively. These GPU-accelerated simulations also compared to measurements in different viscoelastic phantoms, and the results are similar. For parametric evaluations and for comparisons with measured shear wave data, shear wave simulations with the Green's function approach are ideally suited for high-performance GPUs.

Computer modelling as a tool for the exposure assessment of operators using faulty agricultural pesticide spraying equipment.

PubMed

Bańkowski, Robert; Wiadrowska, Bozena; Beresińska, Martyna; Ludwicki, Jan K; Noworyta-Głowacka, Justyna; Godyń, Artur; Doruchowski, Grzegorz; Hołownicki, Ryszard

2013-01-01

Faulty but still operating agricultural pesticide sprayers may pose an unacceptable health risk for operators. The computerized models designed to calculate exposure and risk for pesticide sprayers used as an aid in the evaluation and further authorisation of plant protection products may be applied also to assess a health risk for operators when faulty sprayers are used. To evaluate the impact of different exposure scenarios on the health risk for the operators using faulty agricultural spraying equipment by means of computer modelling. The exposure modelling was performed for 15 pesticides (5 insecticides, 7 fungicides and 3 herbicides). The critical parameter, i.e. toxicological end-point, on which the risk assessment was based was the no observable adverse effect level (NOAEL). This enabled risk to be estimated under various exposure conditions such as pesticide concentration in the plant protection product and type of the sprayed crop as well as the number of treatments. Computer modelling was based on the UK POEM model including determination of the acceptable operator exposure level (AOEL). Thus the degree of operator exposure could be defined during pesticide treatment whether or not personal protection equipment had been employed by individuals. Data used for computer modelling was obtained from simulated, pesticide substitute treatments using variously damaged knapsack sprayers. These substitute preparations consisted of markers that allowed computer simulations to be made, analogous to real-life exposure situations, in a dose dependent fashion. Exposures were estimated according to operator dosimetry exposure under 'field' conditions for low level, medium and high target field crops. The exposure modelling in the high target field crops demonstrated exceedance of the AOEL in all simulated treatment cases (100%) using damaged sprayers irrespective of the type of damage or if individual protective measures had been adopted or not. For low level and medium field crops exceedances ranged between 40 - 80% cases. The computer modelling may be considered as an practical tool for the hazard assessment when the faulty agricultural sprayers are used. It also may be applied for programming the quality checks and maintenance systems of this equipment.

An evaluation of percentile and maximum likelihood estimators of weibull paremeters

Treesearch

Stanley J. Zarnoch; Tommy R. Dell

1985-01-01

Two methods of estimating the three-parameter Weibull distribution were evaluated by computer simulation and field data comparison. Maximum likelihood estimators (MLB) with bias correction were calculated with the computer routine FITTER (Bailey 1974); percentile estimators (PCT) were those proposed by Zanakis (1979). The MLB estimators had superior smaller bias and...

Always Wanted to Hack the Pentagon? DoD Says Bring It

Science.gov Websites

test and find vulnerabilities in the department's applications, websites and networks, he added Resolve/Foal Eagle 2010, a joint U.S. and South Korean command-post exercise with computer-based command-post exercise with computer-based simulations and field exercises. Cook said other networks

User's guide to SILVAH

Treesearch

Peter D. Knopp; Susan L. Stout

2014-01-01

This user's guide for the SILVAH computer program, version 6.2, supersedes the 1992 user's guide (Gen. Tech. Rep. NE-162). Designed for stand-alone Windows-based personal computers, SILVAH recommends a silvicultural prescription for a forest stand based on a summary and analysis of field inventory data. The program also includes a simulator that can be used...

Efficient algorithms for the simulation of non-adiabatic electron transfer in complex molecular systems: application to DNA.

PubMed

Kubař, Tomáš; Elstner, Marcus

2013-04-28

In this work, a fragment-orbital density functional theory-based method is combined with two different non-adiabatic schemes for the propagation of the electronic degrees of freedom. This allows us to perform unbiased simulations of electron transfer processes in complex media, and the computational scheme is applied to the transfer of a hole in solvated DNA. It turns out that the mean-field approach, where the wave function of the hole is driven into a superposition of adiabatic states, leads to over-delocalization of the hole charge. This problem is avoided using a surface hopping scheme, resulting in a smaller rate of hole transfer. The method is highly efficient due to the on-the-fly computation of the coarse-grained DFT Hamiltonian for the nucleobases, which is coupled to the environment using a QM/MM approach. The computational efficiency and partial parallel character of the methodology make it possible to simulate electron transfer in systems of relevant biochemical size on a nanosecond time scale. Since standard non-polarizable force fields are applied in the molecular-mechanics part of the calculation, a simple scaling scheme was introduced into the electrostatic potential in order to simulate the effect of electronic polarization. It is shown that electronic polarization has an important effect on the features of charge transfer. The methodology is applied to two kinds of DNA sequences, illustrating the features of transfer along a flat energy landscape as well as over an energy barrier. The performance and relative merit of the mean-field scheme and the surface hopping for this application are discussed.

Simulation of 3-D Nonequilibrium Seeded Air Flow in the NASA-Ames MHD Channel

NASA Technical Reports Server (NTRS)

Gupta, Sumeet; Tannehill, John C.; Mehta, Unmeel B.

2004-01-01

The 3-D nonequilibrium seeded air flow in the NASA-Ames experimental MHD channel has been numerically simulated. The channel contains a nozzle section, a center section, and an accelerator section where magnetic and electric fields can be imposed on the flow. In recent tests, velocity increases of up to 40% have been achieved in the accelerator section. The flow in the channel is numerically computed us ing a 3-D parabolized Navier-Stokes (PNS) algorithm that has been developed to efficiently compute MHD flows in the low magnetic Reynolds number regime: The MHD effects are modeled by introducing source terms into the PNS equations which can then be solved in a very efficient manner. The algorithm has been extended in the present study to account for nonequilibrium seeded air flows. The electrical conductivity of the flow is determined using the program of Park. The new algorithm has been used to compute two test cases that match the experimental conditions. In both cases, magnetic and electric fields are applied to the seeded flow. The computed results are in good agreement with the experimental data.

Fluid Flow Investigations within a 37 Element CANDU Fuel Bundle Supported by Magnetic Resonance Velocimetry and Computational Fluid Dynamics

DOE PAGES

Piro, M.H.A; Wassermann, F.; Grundmann, S.; ...

2017-05-23

The current work presents experimental and computational investigations of fluid flow through a 37 element CANDU nuclear fuel bundle. Experiments based on Magnetic Resonance Velocimetry (MRV) permit three-dimensional, three-component fluid velocity measurements to be made within the bundle with sub-millimeter resolution that are non-intrusive, do not require tracer particles or optical access of the flow field. Computational fluid dynamic (CFD) simulations of the foregoing experiments were performed with the hydra-th code using implicit large eddy simulation, which were in good agreement with experimental measurements of the fluid velocity. Greater understanding has been gained in the evolution of geometry-induced inter-subchannel mixing,more » the local effects of obstructed debris on the local flow field, and various turbulent effects, such as recirculation, swirl and separation. These capabilities are not available with conventional experimental techniques or thermal-hydraulic codes. Finally, the overall goal of this work is to continue developing experimental and computational capabilities for further investigations that reliably support nuclear reactor performance and safety.« less

Volumetric visualization algorithm development for an FPGA-based custom computing machine

NASA Astrophysics Data System (ADS)

Sallinen, Sami J.; Alakuijala, Jyrki; Helminen, Hannu; Laitinen, Joakim

1998-05-01

Rendering volumetric medical images is a burdensome computational task for contemporary computers due to the large size of the data sets. Custom designed reconfigurable hardware could considerably speed up volume visualization if an algorithm suitable for the platform is used. We present an algorithm and speedup techniques for visualizing volumetric medical CT and MR images with a custom-computing machine based on a Field Programmable Gate Array (FPGA). We also present simulated performance results of the proposed algorithm calculated with a software implementation running on a desktop PC. Our algorithm is capable of generating perspective projection renderings of single and multiple isosurfaces with transparency, simulated X-ray images, and Maximum Intensity Projections (MIP). Although more speedup techniques exist for parallel projection than for perspective projection, we have constrained ourselves to perspective viewing, because of its importance in the field of radiotherapy. The algorithm we have developed is based on ray casting, and the rendering is sped up by three different methods: shading speedup by gradient precalculation, a new generalized version of Ray-Acceleration by Distance Coding (RADC), and background ray elimination by speculative ray selection.

Fluid Flow Investigations within a 37 Element CANDU Fuel Bundle Supported by Magnetic Resonance Velocimetry and Computational Fluid Dynamics

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

Piro, M.H.A; Wassermann, F.; Grundmann, S.

The current work presents experimental and computational investigations of fluid flow through a 37 element CANDU nuclear fuel bundle. Experiments based on Magnetic Resonance Velocimetry (MRV) permit three-dimensional, three-component fluid velocity measurements to be made within the bundle with sub-millimeter resolution that are non-intrusive, do not require tracer particles or optical access of the flow field. Computational fluid dynamic (CFD) simulations of the foregoing experiments were performed with the hydra-th code using implicit large eddy simulation, which were in good agreement with experimental measurements of the fluid velocity. Greater understanding has been gained in the evolution of geometry-induced inter-subchannel mixing,more » the local effects of obstructed debris on the local flow field, and various turbulent effects, such as recirculation, swirl and separation. These capabilities are not available with conventional experimental techniques or thermal-hydraulic codes. Finally, the overall goal of this work is to continue developing experimental and computational capabilities for further investigations that reliably support nuclear reactor performance and safety.« less

Adaptive CFD schemes for aerospace propulsion

NASA Astrophysics Data System (ADS)

Ferrero, A.; Larocca, F.

2017-05-01

The flow fields which can be observed inside several components of aerospace propulsion systems are characterised by the presence of very localised phenomena (boundary layers, shock waves,...) which can deeply influence the performances of the system. In order to accurately evaluate these effects by means of Computational Fluid Dynamics (CFD) simulations, it is necessary to locally refine the computational mesh. In this way the degrees of freedom related to the discretisation are focused in the most interesting regions and the computational cost of the simulation remains acceptable. In the present work, a discontinuous Galerkin (DG) discretisation is used to numerically solve the equations which describe the flow field. The local nature of the DG reconstruction makes it possible to efficiently exploit several adaptive schemes in which the size of the elements (h-adaptivity) and the order of reconstruction (p-adaptivity) are locally changed. After a review of the main adaptation criteria, some examples related to compressible flows in turbomachinery are presented. An hybrid hp-adaptive algorithm is also proposed and compared with a standard h-adaptive scheme in terms of computational efficiency.

Numerically modelling the large scale coronal magnetic field

NASA Astrophysics Data System (ADS)

Panja, Mayukh; Nandi, Dibyendu

2016-07-01

The solar corona spews out vast amounts of magnetized plasma into the heliosphere which has a direct impact on the Earth's magnetosphere. Thus it is important that we develop an understanding of the dynamics of the solar corona. With our present technology it has not been possible to generate 3D magnetic maps of the solar corona; this warrants the use of numerical simulations to study the coronal magnetic field. A very popular method of doing this, is to extrapolate the photospheric magnetic field using NLFF or PFSS codes. However the extrapolations at different time intervals are completely independent of each other and do not capture the temporal evolution of magnetic fields. On the other hand full MHD simulations of the global coronal field, apart from being computationally very expensive would be physically less transparent, owing to the large number of free parameters that are typically used in such codes. This brings us to the Magneto-frictional model which is relatively simpler and computationally more economic. We have developed a Magnetofrictional Model, in 3D spherical polar co-ordinates to study the large scale global coronal field. Here we present studies of changing connectivities between active regions, in response to photospheric motions.

Virtual reality neurosurgery: a simulator blueprint.

PubMed

Spicer, Mark A; van Velsen, Martin; Caffrey, John P; Apuzzo, Michael L J

2004-04-01

This article details preliminary studies undertaken to integrate the most relevant advancements across multiple disciplines in an effort to construct a highly realistic neurosurgical simulator based on a distributed computer architecture. Techniques based on modified computational modeling paradigms incorporating finite element analysis are presented, as are current and projected efforts directed toward the implementation of a novel bidirectional haptic device. Patient-specific data derived from noninvasive magnetic resonance imaging sequences are used to construct a computational model of the surgical region of interest. Magnetic resonance images of the brain may be coregistered with those obtained from magnetic resonance angiography, magnetic resonance venography, and diffusion tensor imaging to formulate models of varying anatomic complexity. The majority of the computational burden is encountered in the presimulation reduction of the computational model and allows realization of the required threshold rates for the accurate and realistic representation of real-time visual animations. Intracranial neurosurgical procedures offer an ideal testing site for the development of a totally immersive virtual reality surgical simulator when compared with the simulations required in other surgical subspecialties. The material properties of the brain as well as the typically small volumes of tissue exposed in the surgical field, coupled with techniques and strategies to minimize computational demands, provide unique opportunities for the development of such a simulator. Incorporation of real-time haptic and visual feedback is approached here and likely will be accomplished soon.

Numerical Simulation of 3-D Supersonic Viscous Flow in an Experimental MHD Channel

NASA Technical Reports Server (NTRS)

Kato, Hiromasa; Tannehill, John C.; Gupta, Sumeet; Mehta, Unmeel B.

2004-01-01

The 3-D supersonic viscous flow in an experimental MHD channel has been numerically simulated. The experimental MHD channel is currently in operation at NASA Ames Research Center. The channel contains a nozzle section, a center section, and an accelerator section where magnetic and electric fields can be imposed on the flow. In recent tests, velocity increases of up to 40% have been achieved in the accelerator section. The flow in the channel is numerically computed using a new 3-D parabolized Navier-Stokes (PNS) algorithm that has been developed to efficiently compute MHD flows in the low magnetic Reynolds number regime. The MHD effects are modeled by introducing source terms into the PNS equations which can then be solved in a very e5uent manner. To account for upstream (elliptic) effects, the flowfield can be computed using multiple streamwise sweeps with an iterated PNS algorithm. The new algorithm has been used to compute two test cases that match the experimental conditions. In both cases, magnetic and electric fields are applied to the flow. The computed results are in good agreement with the available experimental data.

A variational multiscale method for particle-cloud tracking in turbomachinery flows

NASA Astrophysics Data System (ADS)

Corsini, A.; Rispoli, F.; Sheard, A. G.; Takizawa, K.; Tezduyar, T. E.; Venturini, P.

2014-11-01

We present a computational method for simulation of particle-laden flows in turbomachinery. The method is based on a stabilized finite element fluid mechanics formulation and a finite element particle-cloud tracking method. We focus on induced-draft fans used in process industries to extract exhaust gases in the form of a two-phase fluid with a dispersed solid phase. The particle-laden flow causes material wear on the fan blades, degrading their aerodynamic performance, and therefore accurate simulation of the flow would be essential in reliable computational turbomachinery analysis and design. The turbulent-flow nature of the problem is dealt with a Reynolds-Averaged Navier-Stokes model and Streamline-Upwind/Petrov-Galerkin/Pressure-Stabilizing/Petrov-Galerkin stabilization, the particle-cloud trajectories are calculated based on the flow field and closure models for the turbulence-particle interaction, and one-way dependence is assumed between the flow field and particle dynamics. We propose a closure model utilizing the scale separation feature of the variational multiscale method, and compare that to the closure utilizing the eddy viscosity model. We present computations for axial- and centrifugal-fan configurations, and compare the computed data to those obtained from experiments, analytical approaches, and other computational methods.

A coarse-grid-projection acceleration method for finite-element incompressible flow computations

NASA Astrophysics Data System (ADS)

Kashefi, Ali; Staples, Anne; FiN Lab Team

2015-11-01

Coarse grid projection (CGP) methodology provides a framework for accelerating computations by performing some part of the computation on a coarsened grid. We apply the CGP to pressure projection methods for finite element-based incompressible flow simulations. Based on it, the predicted velocity field data is restricted to a coarsened grid, the pressure is determined by solving the Poisson equation on the coarse grid, and the resulting data are prolonged to the preset fine grid. The contributions of the CGP method to the pressure correction technique are twofold: first, it substantially lessens the computational cost devoted to the Poisson equation, which is the most time-consuming part of the simulation process. Second, it preserves the accuracy of the velocity field. The velocity and pressure spaces are approximated by Galerkin spectral element using piecewise linear basis functions. A restriction operator is designed so that fine data are directly injected into the coarse grid. The Laplacian and divergence matrices are driven by taking inner products of coarse grid shape functions. Linear interpolation is implemented to construct a prolongation operator. A study of the data accuracy and the CPU time for the CGP-based versus non-CGP computations is presented. Laboratory for Fluid Dynamics in Nature.

Development of computational small animal models and their applications in preclinical imaging and therapy research.

PubMed

Xie, Tianwu; Zaidi, Habib

2016-01-01

The development of multimodality preclinical imaging techniques and the rapid growth of realistic computer simulation tools have promoted the construction and application of computational laboratory animal models in preclinical research. Since the early 1990s, over 120 realistic computational animal models have been reported in the literature and used as surrogates to characterize the anatomy of actual animals for the simulation of preclinical studies involving the use of bioluminescence tomography, fluorescence molecular tomography, positron emission tomography, single-photon emission computed tomography, microcomputed tomography, magnetic resonance imaging, and optical imaging. Other applications include electromagnetic field simulation, ionizing and nonionizing radiation dosimetry, and the development and evaluation of new methodologies for multimodality image coregistration, segmentation, and reconstruction of small animal images. This paper provides a comprehensive review of the history and fundamental technologies used for the development of computational small animal models with a particular focus on their application in preclinical imaging as well as nonionizing and ionizing radiation dosimetry calculations. An overview of the overall process involved in the design of these models, including the fundamental elements used for the construction of different types of computational models, the identification of original anatomical data, the simulation tools used for solving various computational problems, and the applications of computational animal models in preclinical research. The authors also analyze the characteristics of categories of computational models (stylized, voxel-based, and boundary representation) and discuss the technical challenges faced at the present time as well as research needs in the future.

A New Algorithm with Plane Waves and Wavelets for Random Velocity Fields with Many Spatial Scales

NASA Astrophysics Data System (ADS)

Elliott, Frank W.; Majda, Andrew J.

1995-03-01

A new Monte Carlo algorithm for constructing and sampling stationary isotropic Gaussian random fields with power-law energy spectrum, infrared divergence, and fractal self-similar scaling is developed here. The theoretical basis for this algorithm involves the fact that such a random field is well approximated by a superposition of random one-dimensional plane waves involving a fixed finite number of directions. In general each one-dimensional plane wave is the sum of a random shear layer and a random acoustical wave. These one-dimensional random plane waves are then simulated by a wavelet Monte Carlo method for a single space variable developed recently by the authors. The computational results reported in this paper demonstrate remarkable low variance and economical representation of such Gaussian random fields through this new algorithm. In particular, the velocity structure function for an imcorepressible isotropic Gaussian random field in two space dimensions with the Kolmogoroff spectrum can be simulated accurately over 12 decades with only 100 realizations of the algorithm with the scaling exponent accurate to 1.1% and the constant prefactor accurate to 6%; in fact, the exponent of the velocity structure function can be computed over 12 decades within 3.3% with only 10 realizations. Furthermore, only 46,592 active computational elements are utilized in each realization to achieve these results for 12 decades of scaling behavior.

Excess thermodynamics of mixtures involving xenon and light linear alkanes by computer simulation.

PubMed

Carvalho, A J Palace; Ramalho, J P Prates; Martins, Luís F G

2007-06-14

Excess molar enthalpies and excess molar volumes as a function of composition for liquid mixtures of xenon + ethane (at 161.40 K), xenon + propane (at 161.40 K) and xenon + n-butane (at 182.34 K) have been obtained by Monte Carlo computer simulations and compared with available experimental data. Simulation conditions were chosen to closely match those of the corresponding experimental results. The TraPPE-UA force field was selected among other force fields to model all the alkanes studied, whereas the one-center Lennard-Jones potential from Bohn et al. was used for xenon. The calculated H(m)(E) and V(m)(E) for all systems are negative, increasing in magnitude as the alkane chain length increases. The results for these systems were compared with experimental data and with other theoretical calculations using the SAFT approach. An excellent agreement between simulation and experimental results was found for xenon + ethane system, whereas for the remaining two systems, some deviations that become progressively more significant as the alkane chain length increases were observed.

Temperature specification in atomistic molecular dynamics and its impact on simulation efficacy

NASA Astrophysics Data System (ADS)

Ocaya, R. O.; Terblans, J. J.

2017-10-01

Temperature is a vital thermodynamical function for physical systems. Knowledge of system temperature permits assessment of system ergodicity, entropy, system state and stability. Rapid theoretical and computational developments in the fields of condensed matter physics, chemistry, material science, molecular biology, nanotechnology and others necessitate clarity in the temperature specification. Temperature-based materials simulations, both standalone and distributed computing, are projected to grow in prominence over diverse research fields. In this article we discuss the apparent variability of temperature modeling formalisms used currently in atomistic molecular dynamics simulations, with respect to system energetics,dynamics and structural evolution. Commercial simulation programs, which by nature are heuristic, do not openly discuss this fundamental question. We address temperature specification in the context of atomistic molecular dynamics. We define a thermostat at 400K relative to a heat bath at 300K firstly using a modified ab-initio Newtonian method, and secondly using a Monte-Carlo method. The thermostatic vacancy formation and cohesion energies, equilibrium lattice constant for FCC copper is then calculated. Finally we compare and contrast the results.

HEP Software Foundation Community White Paper Working Group - Detector Simulation

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

Apostolakis, J.

A working group on detector simulation was formed as part of the high-energy physics (HEP) Software Foundation's initiative to prepare a Community White Paper that describes the main software challenges and opportunities to be faced in the HEP field over the next decade. The working group met over a period of several months in order to review the current status of the Full and Fast simulation applications of HEP experiments and the improvements that will need to be made in order to meet the goals of future HEP experimental programmes. The scope of the topics covered includes the main componentsmore » of a HEP simulation application, such as MC truth handling, geometry modeling, particle propagation in materials and fields, physics modeling of the interactions of particles with matter, the treatment of pileup and other backgrounds, as well as signal processing and digitisation. The resulting work programme described in this document focuses on the need to improve both the software performance and the physics of detector simulation. The goals are to increase the accuracy of the physics models and expand their applicability to future physics programmes, while achieving large factors in computing performance gains consistent with projections on available computing resources.« less

Simulation of short period Lg, expansion of three-dimensional source simulation capabilities and simulation of near-field ground motion from the 1971 San Fernando, California, earthquake. Final report 1 Oct 79-30 Nov 80

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

Bache, T.C.; Swanger, H.J.; Shkoller, B.

1981-07-01

This report summarizes three efforts performed during the past fiscal year. The first these efforts is a study of the theoretical behavior of the regional seismic phase Lg in various tectonic provinces. Synthetic seismograms are used to determine the sensitivity of Lg to source and medium properties. The primary issues addressed concern the relationship of regional Lg characteristics to the crustal attenuation properties, the comparison of the Lg in many crustal structures and the source depth dependence of Lg. The second effort described is an expansion of hte capabilities of the three-dimensional finite difference code TRES. The present capabilities aremore » outlined with comparisons of the performance of the code on three computer systems. The last effort described is the development of an algorithm for simulation of the near-field ground motions from the 1971 San Fernando, California, earthquake. A computer code implementing this algorithm has been provided to the Mission Research Corporation foe simulation of the acoustic disturbances from such an earthquake.« less

Experimental study and simulation of space charge stimulated discharge

NASA Astrophysics Data System (ADS)

Noskov, M. D.; Malinovski, A. S.; Cooke, C. M.; Wright, K. A.; Schwab, A. J.

2002-11-01

The electrical discharge of volume distributed space charge in poly(methylmethacrylate) (PMMA) has been investigated both experimentally and by computer simulation. The experimental space charge was implanted in dielectric samples by exposure to a monoenergetic electron beam of 3 MeV. Electrical breakdown through the implanted space charge region within the sample was initiated by a local electric field enhancement applied to the sample surface. A stochastic-deterministic dynamic model for electrical discharge was developed and used in a computer simulation of these breakdowns. The model employs stochastic rules to describe the physical growth of the discharge channels, and deterministic laws to describe the electric field, the charge, and energy dynamics within the discharge channels and the dielectric. Simulated spatial-temporal and current characteristics of the expanding discharge structure during physical growth are quantitatively compared with the experimental data to confirm the discharge model. It was found that a single fixed set of physically based dielectric parameter values was adequate to simulate the complete family of experimental space charge discharges in PMMA. It is proposed that such a set of parameters also provides a useful means to quantify the breakdown properties of other dielectrics.

Urban Flow and Pollutant Dispersion Simulation with Multi-scale coupling of Meteorological Model with Computational Fluid Dynamic Analysis

NASA Astrophysics Data System (ADS)

Liu, Yushi; Poh, Hee Joo

2014-11-01

The Computational Fluid Dynamics analysis has become increasingly important in modern urban planning in order to create highly livable city. This paper presents a multi-scale modeling methodology which couples Weather Research and Forecasting (WRF) Model with open source CFD simulation tool, OpenFOAM. This coupling enables the simulation of the wind flow and pollutant dispersion in urban built-up area with high resolution mesh. In this methodology meso-scale model WRF provides the boundary condition for the micro-scale CFD model OpenFOAM. The advantage is that the realistic weather condition is taken into account in the CFD simulation and complexity of building layout can be handled with ease by meshing utility of OpenFOAM. The result is validated against the Joint Urban 2003 Tracer Field Tests in Oklahoma City and there is reasonably good agreement between the CFD simulation and field observation. The coupling of WRF- OpenFOAM provide urban planners with reliable environmental modeling tool in actual urban built-up area; and it can be further extended with consideration of future weather conditions for the scenario studies on climate change impact.

A Study into the Impact of Physical Structures on the Runway Velocity Field at the Atlantic City International Airport

NASA Astrophysics Data System (ADS)

King, David, Jr.; Manson, Russell; Trout, Joseph; Decicco, Nicholas; Rios, Manny

2015-04-01

Wake vortices are generated by airplanes in flight. These vortices decay slowly and may persist for several minutes after their creation. These vortices and associated smaller scale turbulent structures present a hazard to incoming flights. It is for this reason that incoming flights are timed to arrive after these vortices have dissipated. Local weather conditions, mainly prevailing winds, can affect the transport and evolution of these vortices; therefore, there is a need to fully understand localized wind patterns at the airport-sized mircoscale. Here we have undertaken a computational investigation into the impacts of localized wind flows and physical structures on the velocity field at Atlantic City International Airport. The simulations are undertaken in OpenFOAM, an open source computational fluid dynamics software package, using an optimized geometric mesh of the airport. Initial conditions for the simulations are based on historical data with the option to run simulations based on projected weather conditions imported from the Weather Research & Forcasting (WRF) Model. Sub-grid scale turbulence is modeled using a Large Eddy Simulation (LES) approach. The initial results gathered from the WRF Model simulations and historical weather data analysis are presented elsewhere.

Programming of a flexible computer simulation to visualize pharmacokinetic-pharmacodynamic models.

PubMed

Lötsch, J; Kobal, G; Geisslinger, G

2004-01-01

Teaching pharmacokinetic-pharmacodynamic (PK/PD) models can be made more effective using computer simulations. We propose the programming of educational PK or PK/PD computer simulations as an alternative to the use of pre-built simulation software. This approach has the advantage of adaptability to non-standard or complicated PK or PK/PD models. Simplicity of the programming procedure was achieved by selecting the LabVIEW programming environment. An intuitive user interface to visualize the time courses of drug concentrations or effects can be obtained with pre-built elements. The environment uses a wiring analogy that resembles electrical circuit diagrams rather than abstract programming code. The goal of high interactivity of the simulation was attained by allowing the program to run in continuously repeating loops. This makes the program behave flexibly to the user input. The programming is described with the aid of a 2-compartment PK simulation. Examples of more sophisticated simulation programs are also given where the PK/PD simulation shows drug input, concentrations in plasma, and at effect site and the effects themselves as a function of time. A multi-compartmental model of morphine, including metabolite kinetics and effects is also included. The programs are available for download from the World Wide Web at http:// www. klinik.uni-frankfurt.de/zpharm/klin/ PKPDsimulation/content.html. For pharmacokineticists who only program occasionally, there is the possibility of building the computer simulation, together with the flexible interactive simulation algorithm for clinical pharmacological teaching in the field of PK/PD models.

Modeling and simulation for the field emission of carbon nanotubes array

NASA Astrophysics Data System (ADS)

Wang, X. Q.; Wang, M.; Ge, H. L.; Chen, Q.; Xu, Y. B.

2005-12-01

To optimize the field emission of the infinite carbon nanotubes (CNTs) array on a planar cathode surface, the numerical simulation for the behavior of field emission with finite difference method was proposed. By solving the Laplace equation with computer, the influence of the intertube distance, the anode-cathode distance and the opened/capped CNT on the field emission of CNTs array were taken into account, and the results could accord well with the experiments. The simulated results proved that the field enhancement factor of individual CNT is largest, but the emission current density is little. Due to the enhanced screening of the electric field, the enhancement factor of CNTs array decreases with decreasing the intertube distance. From the simulation the field emission can be optimized when the intertube distance is close to the tube height. The anode-cathode distance hardly influences the field enhancement factor of CNTs array, but can low the threshold voltage by decreasing the anode-cathode distance. Finally, the distribution of potential of the capped CNTs array and the opened CNTs array was simulated, which the results showed that the distribution of potential can be influenced to some extent by the anode-cathode distance, especially at the apex of the capped CNTs array and the brim of the opened CNTs array. The opened CNTs array has larger field enhancement factor and can emit more current than the capped one.

An MHD Simulation of Solar Active Region 11158 Driven with a Time-dependent Electric Field Determined from HMI Vector Magnetic Field Measurement Data

NASA Astrophysics Data System (ADS)

Hayashi, Keiji; Feng, Xueshang; Xiong, Ming; Jiang, Chaowei

2018-03-01

For realistic magnetohydrodynamics (MHD) simulation of the solar active region (AR), two types of capabilities are required. The first is the capability to calculate the bottom-boundary electric field vector, with which the observed magnetic field can be reconstructed through the induction equation. The second is a proper boundary treatment to limit the size of the sub-Alfvénic simulation region. We developed (1) a practical inversion method to yield the solar-surface electric field vector from the temporal evolution of the three components of magnetic field data maps, and (2) a characteristic-based free boundary treatment for the top and side sub-Alfvénic boundary surfaces. We simulate the temporal evolution of AR 11158 over 16 hr for testing, using Solar Dynamics Observatory/Helioseismic Magnetic Imager vector magnetic field observation data and our time-dependent three-dimensional MHD simulation with these two features. Despite several assumptions in calculating the electric field and compromises for mitigating computational difficulties at the very low beta regime, several features of the AR were reasonably retrieved, such as twisting field structures, energy accumulation comparable to an X-class flare, and sudden changes at the time of the X-flare. The present MHD model can be a first step toward more realistic modeling of AR in the future.

The promise of quantum simulation

DOE PAGES

Muller, Richard P.; Blume-Kohout, Robin

2015-07-21

In this study, quantum simulations promise to be one of the primary applications of quantum computers, should one be constructed. This article briefly summarizes the history of quantum simulation in light of the recent result of Wang and co-workers, demonstrating calculation of the ground and excited states for a HeH + molecule, and concludes with a discussion of why this and other recent progress in the field suggest that quantum simulations of quantum chemistry have a bright future.

Flight through thunderstorm outflows. [aircraft landing

NASA Technical Reports Server (NTRS)

Frost, W.; Crosby, B.; Camp, D. W.

1978-01-01

Computer simulation of aircraft landing through thunderstorm gust fronts is carried out. The two-dimensional, nonlinear equations or aircraft motion containing all wind shear terms are solved numerically. The gust front spatial wind field inputs are provided in the form of tabulated experimental data which are coupled with a computer table lookup routine to provide the required wind components and shear at any given position within an approximate 500 m by 1 km vertical plane. The aircraft is considered to enter the wind field at a specified position under trimmed conditions. Both fixed control and automatic control landings are simulated. Flight paths, as well as control inputs necessary to maintain specified trajectories, are presented and discussed for aircraft having characteristics of a DC-8, B-747, augmentor-wing STOL, and a DHC-6.

Flight through thunderstorm outflows

NASA Technical Reports Server (NTRS)

Frost, W.; Crosby, B.; Camp, D. W.

1979-01-01

Computer simulation of aircraft landing through thunderstorm gust fronts is carried out. The 3 degree-of-freedom, nonlinear equations of aircraft motion for the longitudinal variables containing all two-dimensional wind shear terms are solved numerically. The gust front spatial wind field inputs are provided in the form of tabulated experimental data which are coupled with a computer table lookup routine to provide the required wind components and shear at any given position within an approximate 500 m x 1 km vertical plane. The aircraft is considered to enter the wind field at a specified position under trimmed conditions. Both fixed control and automatic control landings are simulated. Flight paths, as well as control inputs necessary to maintain specified trajectories, are presented and discussed for aircraft having characteristics of a DC-8, B-747, and a DHC-6.

Modeling methods of MEMS micro-speaker with electrostatic working principle

NASA Astrophysics Data System (ADS)

Tumpold, D.; Kaltenbacher, M.; Glacer, C.; Nawaz, M.; Dehé, A.

2013-05-01

The market for mobile devices like tablets, laptops or mobile phones is increasing rapidly. Device housings get thinner and energy efficiency is more and more important. Micro-Electro-Mechanical-System (MEMS) loudspeakers, fabricated in complementary metal oxide semiconductor (CMOS) compatible technology merge energy efficient driving technology with cost economical fabrication processes. In most cases, the fabrication of such devices within the design process is a lengthy and costly task. Therefore, the need for computer modeling tools capable of precisely simulating the multi-field interactions is increasing. The accurate modeling of such MEMS devices results in a system of coupled partial differential equations (PDEs) describing the interaction between the electric, mechanical and acoustic field. For the efficient and accurate solution we apply the Finite Element (FE) method. Thereby, we fully take the nonlinear effects into account: electrostatic force, charged moving body (loaded membrane) in an electric field, geometric nonlinearities and mechanical contact during the snap-in case between loaded membrane and stator. To efficiently handle the coupling between the mechanical and acoustic fields, we apply Mortar FE techniques, which allow different grid sizes along the coupling interface. Furthermore, we present a recently developed PML (Perfectly Matched Layer) technique, which allows limiting the acoustic computational domain even in the near field without getting spurious reflections. For computations towards the acoustic far field we us a Kirchhoff Helmholtz integral (e.g, to compute the directivity pattern). We will present simulations of a MEMS speaker system based on a single sided driving mechanism as well as an outlook on MEMS speakers using double stator systems (pull-pull-system), and discuss their efficiency (SPL) and quality (THD) towards the generated acoustic sound.

Effects of convection electric field on upwelling and escape of ionospheric O(+)

NASA Technical Reports Server (NTRS)

Cladis, J. B.; Chiu, Yam T.; Peterson, William K.

1992-01-01

A Monte Carlo code is used to explore the full effects of the convection electric field on distributions of upflowing O(+) ions from the cusp/cleft ionosphere. Trajectories of individual ions/neutrals are computed as they undergo multiple charge-exchange collisions. In the ion state, the trajectories are computed in realistic models of the magnetic field and the convection, corotation, and ambipolar electric fields. The effects of ion-ion collisions are included, and the trajectories are computed with and without simultaneous stochastic heating perpendicular to the magnetic field by a realistic model of broadband, low frequency waves. In the neutral state, ballistic trajectories in the gravitational field are computed. The initial conditions of the ions, in addition to ambipolar electric field and the number densities and temperatures of O(+), H(+), and electrons as a function of height in the cusp/cleft region were obtained from the results of Gombosi and Killeen (1987), who used a hydrodynamic code to simulate the time-dependent frictional-heating effects in a magnetic tube during its motion though the convection throat. The distribution of the ion fluxes as a function of height are constructed from the case histories.

Antimicrobial Peptide Simulations and the Influence of Force Field on the Free Energy for Pore Formation in Lipid Bilayers.

PubMed

Bennett, W F Drew; Hong, Chun Kit; Wang, Yi; Tieleman, D Peter

2016-09-13

Due to antimicrobial resistance, the development of new drugs to combat bacterial and fungal infections is an important area of research. Nature uses short, charged, and amphipathic peptides for antimicrobial defense, many of which disrupt the lipid membrane in addition to other possible targets inside the cell. Computer simulations have revealed atomistic details for the interactions of antimicrobial peptides and cell-penetrating peptides with lipid bilayers. Strong interactions between the polar interface and the charged peptides can induce bilayer deformations - including membrane rupture and peptide stabilization of a hydrophilic pore. Here, we performed microsecond-long simulations of the antimicrobial peptide CM15 in a POPC bilayer expecting to observe pore formation (based on previous molecular dynamics simulations). We show that caution is needed when interpreting results of equilibrium peptide-membrane simulations, given the length of time single trajectories can dwell in local energy minima for 100's of ns to microseconds. While we did record significant membrane perturbations from the CM15 peptide, pores were not observed. We explain this discrepancy by computing the free energy for pore formation with different force fields. Our results show a large difference in the free energy barrier (ca. 40 kJ/mol) against pore formation predicted by the different force fields that would result in orders of magnitude differences in the simulation time required to observe spontaneous pore formation. This explains why previous simulations using the Berger lipid parameters reported pores induced by charged peptides, while with CHARMM based models pores were not observed in our long time-scale simulations. We reconcile some of the differences in the distance dependent free energies by shifting the free energy profiles to account for thickness differences between force fields. The shifted curves show that all the models describe small defects in lipid bilayers in a consistent manner, suggesting a common physical basis.

Numerical Experiments with a Turbulent Single-Mode Rayleigh-Taylor Instability

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

Cloutman, L.D.

2000-04-01

Direct numerical simulation is a powerful tool for studying turbulent flows. Unfortunately, it is also computationally expensive and often beyond the reach of the largest, fastest computers. Consequently, a variety of turbulence models have been devised to allow tractable and affordable simulations of averaged flow fields. Unfortunately, these present a variety of practical difficulties, including the incorporation of varying degrees of empiricism and phenomenology, which leads to a lack of universality. This unsatisfactory state of affairs has led to the speculation that one can avoid the expense and bother of using a turbulence model by relying on the grid andmore » numerical diffusion of the computational fluid dynamics algorithm to introduce a spectral cutoff on the flow field and to provide dissipation at the grid scale, thereby mimicking two main effects of a large eddy simulation model. This paper shows numerical examples of a single-mode Rayleigh-Taylor instability in which this procedure produces questionable results. We then show a dramatic improvement when two simple subgrid-scale models are employed. This study also illustrates the extreme sensitivity to initial conditions that is a common feature of turbulent flows.« less

Tracking Debris Shed by a Space-Shuttle Launch Vehicle

NASA Technical Reports Server (NTRS)

Stuart, Phillip C.; Rogers, Stuart E.

2009-01-01

The DEBRIS software predicts the trajectories of debris particles shed by a space-shuttle launch vehicle during ascent, to aid in assessing potential harm to the space-shuttle orbiter and crew. The user specifies the location of release and other initial conditions for a debris particle. DEBRIS tracks the particle within an overset grid system by means of a computational fluid dynamics (CFD) simulation of the local flow field and a ballistic simulation that takes account of the mass of the particle and its aerodynamic properties in the flow field. The computed particle trajectory is stored in a file to be post-processed by other software for viewing and analyzing the trajectory. DEBRIS supplants a prior debris tracking code that took .15 minutes to calculate a single particle trajectory: DEBRIS can calculate 1,000 trajectories in .20 seconds on a desktop computer. Other improvements over the prior code include adaptive time-stepping to ensure accuracy, forcing at least one step per grid cell to ensure resolution of all CFD-resolved flow features, ability to simulate rebound of debris from surfaces, extensive error checking, a builtin suite of test cases, and dynamic allocation of memory.

Statistical Compression for Climate Model Output

NASA Astrophysics Data System (ADS)

Hammerling, D.; Guinness, J.; Soh, Y. J.

2017-12-01

Numerical climate model simulations run at high spatial and temporal resolutions generate massive quantities of data. As our computing capabilities continue to increase, storing all of the data is not sustainable, and thus is it important to develop methods for representing the full datasets by smaller compressed versions. We propose a statistical compression and decompression algorithm based on storing a set of summary statistics as well as a statistical model describing the conditional distribution of the full dataset given the summary statistics. We decompress the data by computing conditional expectations and conditional simulations from the model given the summary statistics. Conditional expectations represent our best estimate of the original data but are subject to oversmoothing in space and time. Conditional simulations introduce realistic small-scale noise so that the decompressed fields are neither too smooth nor too rough compared with the original data. Considerable attention is paid to accurately modeling the original dataset-one year of daily mean temperature data-particularly with regard to the inherent spatial nonstationarity in global fields, and to determining the statistics to be stored, so that the variation in the original data can be closely captured, while allowing for fast decompression and conditional emulation on modest computers.

RNA Structural Dynamics As Captured by Molecular Simulations: A Comprehensive Overview

PubMed Central

2018-01-01

With both catalytic and genetic functions, ribonucleic acid (RNA) is perhaps the most pluripotent chemical species in molecular biology, and its functions are intimately linked to its structure and dynamics. Computer simulations, and in particular atomistic molecular dynamics (MD), allow structural dynamics of biomolecular systems to be investigated with unprecedented temporal and spatial resolution. We here provide a comprehensive overview of the fast-developing field of MD simulations of RNA molecules. We begin with an in-depth, evaluatory coverage of the most fundamental methodological challenges that set the basis for the future development of the field, in particular, the current developments and inherent physical limitations of the atomistic force fields and the recent advances in a broad spectrum of enhanced sampling methods. We also survey the closely related field of coarse-grained modeling of RNA systems. After dealing with the methodological aspects, we provide an exhaustive overview of the available RNA simulation literature, ranging from studies of the smallest RNA oligonucleotides to investigations of the entire ribosome. Our review encompasses tetranucleotides, tetraloops, a number of small RNA motifs, A-helix RNA, kissing-loop complexes, the TAR RNA element, the decoding center and other important regions of the ribosome, as well as assorted others systems. Extended sections are devoted to RNA–ion interactions, ribozymes, riboswitches, and protein/RNA complexes. Our overview is written for as broad of an audience as possible, aiming to provide a much-needed interdisciplinary bridge between computation and experiment, together with a perspective on the future of the field. PMID:29297679

Influence of computational domain size on the pattern formation of the phase field crystals

NASA Astrophysics Data System (ADS)

Starodumov, Ilya; Galenko, Peter; Alexandrov, Dmitri; Kropotin, Nikolai

2017-04-01

Modeling of crystallization process by the phase field crystal method (PFC) represents one of the important directions of modern computational materials science. This method makes it possible to research the formation of stable or metastable crystal structures. In this paper, we study the effect of computational domain size on the crystal pattern formation obtained as a result of computer simulation by the PFC method. In the current report, we show that if the size of a computational domain is changed, the result of modeling may be a structure in metastable phase instead of pure stable state. The authors present a possible theoretical justification for the observed effect and provide explanations on the possible modification of the PFC method to account for this phenomenon.

Simulation of solid-liquid flows in a stirred bead mill based on computational fluid dynamics (CFD)

NASA Astrophysics Data System (ADS)

Winardi, S.; Widiyastuti, W.; Septiani, E. L.; Nurtono, T.

2018-05-01

The selection of simulation model is an important step in computational fluid dynamics (CFD) to obtain an agreement with experimental work. In addition, computational time and processor speed also influence the performance of the simulation results. Here, we report the simulation of solid-liquid flow in a bead mill using Eulerian model. Multiple Reference Frame (MRF) was also used to model the interaction between moving (shaft and disk) and stationary (chamber exclude shaft and disk) zones. Bead mill dimension was based on the experimental work of Yamada and Sakai (2013). The effect of shaft rotation speed of 1200 and 1800 rpm on the particle distribution and the flow field was discussed. For rotation speed of 1200 rpm, the particles spread evenly throughout the bead mill chamber. On the other hand, for the rotation speed of 1800 rpm, the particles tend to be thrown to the near wall region resulting in the dead zone and found no particle in the center region. The selected model agreed well to the experimental data with average discrepancies less than 10%. Furthermore, the simulation was run without excessive computational cost.

Experimental evaluation of x-ray acoustic computed tomography for radiotherapy dosimetry applications.

PubMed

Hickling, Susannah; Lei, Hao; Hobson, Maritza; Léger, Pierre; Wang, Xueding; El Naqa, Issam

2017-02-01

The aim of this work was to experimentally demonstrate the feasibility of x-ray acoustic computed tomography (XACT) as a dosimetry tool in a clinical radiotherapy environment. The acoustic waves induced following a single pulse of linear accelerator irradiation in a water tank were detected with an immersion ultrasound transducer. By rotating the collimator and keeping the transducer stationary, acoustic signals at varying angles surrounding the field were detected and reconstructed to form an XACT image. Simulated XACT images were obtained using a previously developed simulation workflow. Profiles extracted from experimental and simulated XACT images were compared to profiles measured with an ion chamber. A variety of radiation field sizes and shapes were investigated. XACT images resembling the geometry of the delivered radiation field were obtained for fields ranging from simple squares to more complex shapes. When comparing profiles extracted from simulated and experimental XACT images of a 4 cm × 4 cm field, 97% of points were found to pass a 3%/3 mm gamma test. Agreement between simulated and experimental XACT images worsened when comparing fields with fine details. Profiles extracted from experimental XACT images were compared to profiles obtained through clinical ion chamber measurements, confirming that the intensity of XACT images is related to deposited radiation dose. Seventy-seven percent of the points in a profile extracted from an experimental XACT image of a 4 cm × 4 cm field passed a 7%/4 mm gamma test when compared to an ion chamber measured profile. In a complicated puzzle-piece shaped field, 86% of the points in an XACT extracted profile passed a 7%/4 mm gamma test. XACT images with intensity related to the spatial distribution of deposited dose in a water tank were formed for a variety of field sizes and shapes. XACT has the potential to be a useful tool for absolute, relative and in vivo dosimetry. © 2016 American Association of Physicists in Medicine.

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

Lingerfelt, Eric J; Endeve, Eirik; Hui, Yawei

Improvements in scientific instrumentation allow imaging at mesoscopic to atomic length scales, many spectroscopic modes, and now--with the rise of multimodal acquisition systems and the associated processing capability--the era of multidimensional, informationally dense data sets has arrived. Technical issues in these combinatorial scientific fields are exacerbated by computational challenges best summarized as a necessity for drastic improvement in the capability to transfer, store, and analyze large volumes of data. The Bellerophon Environment for Analysis of Materials (BEAM) platform provides material scientists the capability to directly leverage the integrated computational and analytical power of High Performance Computing (HPC) to perform scalablemore » data analysis and simulation and manage uploaded data files via an intuitive, cross-platform client user interface. This framework delivers authenticated, "push-button" execution of complex user workflows that deploy data analysis algorithms and computational simulations utilizing compute-and-data cloud infrastructures and HPC environments like Titan at the Oak Ridge Leadershp Computing Facility (OLCF).« less

Benchmark problems for numerical implementations of phase field models

DOE PAGES

Jokisaari, A. M.; Voorhees, P. W.; Guyer, J. E.; ...

2016-10-01

Here, we present the first set of benchmark problems for phase field models that are being developed by the Center for Hierarchical Materials Design (CHiMaD) and the National Institute of Standards and Technology (NIST). While many scientific research areas use a limited set of well-established software, the growing phase field community continues to develop a wide variety of codes and lacks benchmark problems to consistently evaluate the numerical performance of new implementations. Phase field modeling has become significantly more popular as computational power has increased and is now becoming mainstream, driving the need for benchmark problems to validate and verifymore » new implementations. We follow the example set by the micromagnetics community to develop an evolving set of benchmark problems that test the usability, computational resources, numerical capabilities and physical scope of phase field simulation codes. In this paper, we propose two benchmark problems that cover the physics of solute diffusion and growth and coarsening of a second phase via a simple spinodal decomposition model and a more complex Ostwald ripening model. We demonstrate the utility of benchmark problems by comparing the results of simulations performed with two different adaptive time stepping techniques, and we discuss the needs of future benchmark problems. The development of benchmark problems will enable the results of quantitative phase field models to be confidently incorporated into integrated computational materials science and engineering (ICME), an important goal of the Materials Genome Initiative.« less

Application of Psychological Theories in Agent-Based Modeling: The Case of the Theory of Planned Behavior.

PubMed

Scalco, Andrea; Ceschi, Andrea; Sartori, Riccardo

2018-01-01

It is likely that computer simulations will assume a greater role in the next future to investigate and understand reality (Rand & Rust, 2011). Particularly, agent-based models (ABMs) represent a method of investigation of social phenomena that blend the knowledge of social sciences with the advantages of virtual simulations. Within this context, the development of algorithms able to recreate the reasoning engine of autonomous virtual agents represents one of the most fragile aspects and it is indeed crucial to establish such models on well-supported psychological theoretical frameworks. For this reason, the present work discusses the application case of the theory of planned behavior (TPB; Ajzen, 1991) in the context of agent-based modeling: It is argued that this framework might be helpful more than others to develop a valid representation of human behavior in computer simulations. Accordingly, the current contribution considers issues related with the application of the model proposed by the TPB inside computer simulations and suggests potential solutions with the hope to contribute to shorten the distance between the fields of psychology and computer science.

Towards Full Aircraft Airframe Noise Prediction: Detached Eddy Simulations

NASA Technical Reports Server (NTRS)

Khorrami, Mehdi R.; Mineck, Raymond E.

2014-01-01

Results from a computational study on the aeroacoustic characteristics of an 18%-scale, semi-span Gulf-stream aircraft model are presented in this paper. NASA's FUN3D unstructured compressible Navier-Stokes solver was used to perform steady and unsteady simulations of the flow field associated with this high-fidelity aircraft model. Solutions were obtained for free-air at a Mach number of 0.2 with the flap deflected at 39 deg, with the main gear off and on (the two baseline configurations). Initially, the study focused on accurately predicting the prominent noise sources at both flap tips for the baseline configuration with deployed flap only. Building upon the experience gained from this initial effort, subsequent work involved the full landing configuration with both flap and main landing gear deployed. For the unsteady computations, we capitalized on the Detached Eddy Simulation capability of FUN3D to capture the complex time-dependent flow features associated with the flap and main gear. To resolve the noise sources over a broad frequency range, the tailored grid was very dense near the flap inboard and outboard tips and the region surrounding the gear. Extensive comparison of the computed steady and unsteady surface pressures with wind tunnel measurements showed good agreement for the global aerodynamic characteristics and the local flow field at the flap inboard tip. However, the computed pressure coefficients indicated that a zone of separated flow that forms in the vicinity of the outboard tip is larger in extent along the flap span and chord than measurements suggest. Computed farfield acoustic characteristics from a FW-H integral approach that used the simulated pressures on the model solid surface were in excellent agreement with corresponding measurements.

A reconstruction method of intra-ventricular blood flow using color flow ultrasound: a simulation study

NASA Astrophysics Data System (ADS)

Jang, Jaeseong; Ahn, Chi Young; Jeon, Kiwan; Choi, Jung-il; Lee, Changhoon; Seo, Jin Keun

2015-03-01

A reconstruction method is proposed here to quantify the distribution of blood flow velocity fields inside the left ventricle from color Doppler echocardiography measurement. From 3D incompressible Navier- Stokes equation, a 2D incompressible Navier-Stokes equation with a mass source term is derived to utilize the measurable color flow ultrasound data in a plane along with the moving boundary condition. The proposed model reflects out-of-plane blood flows on the imaging plane through the mass source term. For demonstrating a feasibility of the proposed method, we have performed numerical simulations of the forward problem and numerical analysis of the reconstruction method. First, we construct a 3D moving LV region having a specific stroke volume. To obtain synthetic intra-ventricular flows, we performed a numerical simulation of the forward problem of Navier-Stokes equation inside the 3D moving LV, computed 3D intra-ventricular velocity fields as a solution of the forward problem, projected the 3D velocity fields on the imaging plane and took the inner product of the 2D velocity fields on the imaging plane and scanline directional velocity fields for synthetic scanline directional projected velocity at each position. The proposed method utilized the 2D synthetic projected velocity data for reconstructing LV blood flow. By computing the difference between synthetic flow and reconstructed flow fields, we obtained the averaged point-wise errors of 0.06 m/s and 0.02 m/s for u- and v-components, respectively.

The Mediterranean surface wave climate inferred from future scenario simulations

NASA Astrophysics Data System (ADS)

Lionello, P.; Cogo, S.; Galati, M. B.; Sanna, A.

2008-09-01

This study is based on 30-year long simulations of the wind-wave field in the Mediterranean Sea carried out with the WAM model. Wave fields have been computed for the 2071-2100 period of the A2, B2 emission scenarios and for the 1961-1990 period of the present climate (REF). The wave model has been forced by the wind field computed by a regional climate model with 50 km resolution. The mean SWH (Significant Wave Height) field over large fraction of the Mediterranean sea is lower for the A2 scenario than for the present climate during winter, spring and autumn. During summer the A2 mean SWH field is also lower everywhere, except for two areas, those between Greece and Northern Africa and between Spain and Algeria, where it is significantly higher. All these changes are similar, though smaller and less significant, in the B2 scenario, except during winter in the north-western Mediterranean Sea, when the B2 mean SWH field is higher than in the REF simulation. Also extreme SWH values are smaller in future scenarios than in the present climate and such SWH change is larger for the A2 than for the B2 scenario. The only exception is the presence of higher SWH extremes in the central Mediterranean during summer for the A2 scenario. In general, changes of SWH, wind speed and atmospheric circulation are consistent, and results show milder marine storms in future scenarios than in the present climate.

NMR diffusion simulation based on conditional random walk.

PubMed

Gudbjartsson, H; Patz, S

1995-01-01

The authors introduce here a new, very fast, simulation method for free diffusion in a linear magnetic field gradient, which is an extension of the conventional Monte Carlo (MC) method or the convolution method described by Wong et al. (in 12th SMRM, New York, 1993, p.10). In earlier NMR-diffusion simulation methods, such as the finite difference method (FD), the Monte Carlo method, and the deterministic convolution method, the outcome of the calculations depends on the simulation time step. In the authors' method, however, the results are independent of the time step, although, in the convolution method the step size has to be adequate for spins to diffuse to adjacent grid points. By always selecting the largest possible time step the computation time can therefore be reduced. Finally the authors point out that in simple geometric configurations their simulation algorithm can be used to reduce computation time in the simulation of restricted diffusion.

Computational Fluid Dynamics and Additive Manufacturing to Diagnose and Treat Cardiovascular Disease.

PubMed

Randles, Amanda; Frakes, David H; Leopold, Jane A

2017-11-01

Noninvasive engineering models are now being used for diagnosing and planning the treatment of cardiovascular disease. Techniques in computational modeling and additive manufacturing have matured concurrently, and results from simulations can inform and enable the design and optimization of therapeutic devices and treatment strategies. The emerging synergy between large-scale simulations and 3D printing is having a two-fold benefit: first, 3D printing can be used to validate the complex simulations, and second, the flow models can be used to improve treatment planning for cardiovascular disease. In this review, we summarize and discuss recent methods and findings for leveraging advances in both additive manufacturing and patient-specific computational modeling, with an emphasis on new directions in these fields and remaining open questions. Copyright © 2017 Elsevier Ltd. All rights reserved.

Modeling of convection phenomena in Bridgman-Stockbarger crystal growth

NASA Technical Reports Server (NTRS)

Carlson, F. M.; Eraslan, A. H.; Sheu, J. Z.

1985-01-01

Thermal convection phenomena in a vertically oriented Bridgman-Stockbarger apparatus were modeled by computer simulations for different gravity conditions, ranging from earth conditions to extremely low gravity, approximate space conditions. The modeling results were obtained by the application of a state-of-the art, transient, multi-dimensional, completely densimetrically coupled, discrete-element computational model which was specifically developed for the simulation of flow, temperature, and species concentration conditions in two-phase (solid-liquid) systems. The computational model was applied to the simulation of the flow and the thermal conditions associated with the convection phenomena in a modified Germanium-Silicon charge enclosed in a stationary fused-silica ampoule. The results clearly indicated that the gravitational field strength influences the characteristics of the coherent vortical flow patterns, interface shape and position, maximum melt velocity, and interfacial normal temperature gradient.

Seismic waveform modeling over cloud

NASA Astrophysics Data System (ADS)

Luo, Cong; Friederich, Wolfgang

2016-04-01

With the fast growing computational technologies, numerical simulation of seismic wave propagation achieved huge successes. Obtaining the synthetic waveforms through numerical simulation receives an increasing amount of attention from seismologists. However, computational seismology is a data-intensive research field, and the numerical packages usually come with a steep learning curve. Users are expected to master considerable amount of computer knowledge and data processing skills. Training users to use the numerical packages, correctly access and utilize the computational resources is a troubled task. In addition to that, accessing to HPC is also a common difficulty for many users. To solve these problems, a cloud based solution dedicated on shallow seismic waveform modeling has been developed with the state-of-the-art web technologies. It is a web platform integrating both software and hardware with multilayer architecture: a well designed SQL database serves as the data layer, HPC and dedicated pipeline for it is the business layer. Through this platform, users will no longer need to compile and manipulate various packages on the local machine within local network to perform a simulation. By providing users professional access to the computational code through its interfaces and delivering our computational resources to the users over cloud, users can customize the simulation at expert-level, submit and run the job through it.

Measuring Financial Gains from Genetically Superior Trees

Treesearch

George Dutrow; Clark Row

1976-01-01

Planting genetically superior loblolly pines will probably yield high profits.Forest economists have made computer simulations that predict financial gains expected from a tree improvement program under actual field conditions.

Near- and far-field aerodynamics in insect hovering flight: an integrated computational study.

PubMed

Aono, Hikaru; Liang, Fuyou; Liu, Hao

2008-01-01

We present the first integrative computational fluid dynamics (CFD) study of near- and far-field aerodynamics in insect hovering flight using a biology-inspired, dynamic flight simulator. This simulator, which has been built to encompass multiple mechanisms and principles related to insect flight, is capable of 'flying' an insect on the basis of realistic wing-body morphologies and kinematics. Our CFD study integrates near- and far-field wake dynamics and shows the detailed three-dimensional (3D) near- and far-field vortex flows: a horseshoe-shaped vortex is generated and wraps around the wing in the early down- and upstroke; subsequently, the horseshoe-shaped vortex grows into a doughnut-shaped vortex ring, with an intense jet-stream present in its core, forming the downwash; and eventually, the doughnut-shaped vortex rings of the wing pair break up into two circular vortex rings in the wake. The computed aerodynamic forces show reasonable agreement with experimental results in terms of both the mean force (vertical, horizontal and sideslip forces) and the time course over one stroke cycle (lift and drag forces). A large amount of lift force (approximately 62% of total lift force generated over a full wingbeat cycle) is generated during the upstroke, most likely due to the presence of intensive and stable, leading-edge vortices (LEVs) and wing tip vortices (TVs); and correspondingly, a much stronger downwash is observed compared to the downstroke. We also estimated hovering energetics based on the computed aerodynamic and inertial torques, and powers.

The VLT Interferometer and its AMBER Instrument: Simulations of Interferometric Imaging in the Wide-Field Mode

NASA Astrophysics Data System (ADS)

Blöcker, T.; Hofmann, K.-H.; Przygodda, F.; Weigelt, G.

We present computer simulations of interferometric imaging with the VLT interferometer and the AMBER instrument. These simulations include both the astrophysical modelling of a stellar object by radiative transfer calculations and the simulation of light propagation from the object to the detector (through atmosphere, telescopes, and the AMBER instrument), simulation of photon noise and detector read-out noise, and finally data processing of the interferograms. The results show the dependence of the visibility error bars on the following observational parameters: different seeing during the observation of object and reference star (Fried parameters r0,object and r0,ref. ranging between 0.9 m and 1.2 m), different residual tip-tilt error (δtt,object and δtt,ref. ranging between 0.1% and 20% of the Airy disk diameter), and object brightness (Kobject=3.5 mag to 13 mag, Kref.=3.5 mag). Exemplarily, we focus on stars in late stages of stellar evolution and study one of its key objects, the dusty supergiant IRC +10 420 that is rapidly evolving on human timescales. We show computer simulations of VLT interferometry of IRC +10 420 with two ATs (wide-field mode, i.e. without fiber optics spatial filters) and discuss whether the visibility accuracy is sufficient to distinguish between different theoretical model predictions.

GPU-Based Simulation of Ultrasound Imaging Artifacts for Cryosurgery Training.

PubMed

Keelan, Robert; Shimada, Kenji; Rabin, Yoed

2017-02-01

This study presents an efficient computational technique for the simulation of ultrasound imaging artifacts associated with cryosurgery based on nonlinear ray tracing. This study is part of an ongoing effort to develop computerized training tools for cryosurgery, with prostate cryosurgery as a development model. The capability of performing virtual cryosurgical procedures on a variety of test cases is essential for effective surgical training. Simulated ultrasound imaging artifacts include reverberation and reflection of the cryoprobes in the unfrozen tissue, reflections caused by the freezing front, shadowing caused by the frozen region, and tissue property changes in repeated freeze-thaw cycles procedures. The simulated artifacts appear to preserve the key features observed in a clinical setting. This study displays an example of how training may benefit from toggling between the undisturbed ultrasound image, the simulated temperature field, the simulated imaging artifacts, and an augmented hybrid presentation of the temperature field superimposed on the ultrasound image. The proposed method is demonstrated on a graphic processing unit at 100 frames per second, on a mid-range personal workstation, at two orders of magnitude faster than a typical cryoprocedure. This performance is based on computation with C++ accelerated massive parallelism and its interoperability with the DirectX-rendering application programming interface.

GPU-Based Simulation of Ultrasound Imaging Artifacts for Cryosurgery Training

PubMed Central

Keelan, Robert; Shimada, Kenji

2016-01-01

This study presents an efficient computational technique for the simulation of ultrasound imaging artifacts associated with cryosurgery based on nonlinear ray tracing. This study is part of an ongoing effort to develop computerized training tools for cryosurgery, with prostate cryosurgery as a development model. The capability of performing virtual cryosurgical procedures on a variety of test cases is essential for effective surgical training. Simulated ultrasound imaging artifacts include reverberation and reflection of the cryoprobes in the unfrozen tissue, reflections caused by the freezing front, shadowing caused by the frozen region, and tissue property changes in repeated freeze–thaw cycles procedures. The simulated artifacts appear to preserve the key features observed in a clinical setting. This study displays an example of how training may benefit from toggling between the undisturbed ultrasound image, the simulated temperature field, the simulated imaging artifacts, and an augmented hybrid presentation of the temperature field superimposed on the ultrasound image. The proposed method is demonstrated on a graphic processing unit at 100 frames per second, on a mid-range personal workstation, at two orders of magnitude faster than a typical cryoprocedure. This performance is based on computation with C++ accelerated massive parallelism and its interoperability with the DirectX-rendering application programming interface. PMID:26818026

Large-eddy simulations of compressible convection on massively parallel computers. [stellar physics

NASA Technical Reports Server (NTRS)

Xie, Xin; Toomre, Juri

1993-01-01

We report preliminary implementation of the large-eddy simulation (LES) technique in 2D simulations of compressible convection carried out on the CM-2 massively parallel computer. The convective flow fields in our simulations possess structures similar to those found in a number of direct simulations, with roll-like flows coherent across the entire depth of the layer that spans several density scale heights. Our detailed assessment of the effects of various subgrid scale (SGS) terms reveals that they may affect the gross character of convection. Yet, somewhat surprisingly, we find that our LES solutions, and another in which the SGS terms are turned off, only show modest differences. The resulting 2D flows realized here are rather laminar in character, and achieving substantial turbulence may require stronger forcing and less dissipation.

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

Borowik, Piotr, E-mail: pborow@poczta.onet.pl; Thobel, Jean-Luc, E-mail: jean-luc.thobel@iemn.univ-lille1.fr; Adamowicz, Leszek, E-mail: adamo@if.pw.edu.pl

Standard computational methods used to take account of the Pauli Exclusion Principle into Monte Carlo (MC) simulations of electron transport in semiconductors may give unphysical results in low field regime, where obtained electron distribution function takes values exceeding unity. Modified algorithms were already proposed and allow to correctly account for electron scattering on phonons or impurities. Present paper extends this approach and proposes improved simulation scheme allowing including Pauli exclusion principle for electron–electron (e–e) scattering into MC simulations. Simulations with significantly reduced computational cost recreate correct values of the electron distribution function. Proposed algorithm is applied to study transport propertiesmore » of degenerate electrons in graphene with e–e interactions. This required adapting the treatment of e–e scattering in the case of linear band dispersion relation. Hence, this part of the simulation algorithm is described in details.« less

Toward large eddy simulation of turbulent flow over an airfoil

NASA Technical Reports Server (NTRS)

Choi, Haecheon

1993-01-01

The flow field over an airfoil contains several distinct flow characteristics, e.g. laminar, transitional, turbulent boundary layer flow, flow separation, unstable free shear layers, and a wake. This diversity of flow regimes taxes the presently available Reynolds averaged turbulence models. Such models are generally tuned to predict a particular flow regime, and adjustments are necessary for the prediction of a different flow regime. Similar difficulties are likely to emerge when the large eddy simulation technique is applied with the widely used Smagorinsky model. This model has not been successful in correctly representing different turbulent flow fields with a single universal constant and has an incorrect near-wall behavior. Germano et al. (1991) and Ghosal, Lund & Moin have developed a new subgrid-scale model, the dynamic model, which is very promising in alleviating many of the persistent inadequacies of the Smagorinsky model: the model coefficient is computed dynamically as the calculation progresses rather than input a priori. The model has been remarkably successful in prediction of several turbulent and transitional flows. We plan to simulate turbulent flow over a '2D' airfoil using the large eddy simulation technique. Our primary objective is to assess the performance of the newly developed dynamic subgrid-scale model for computation of complex flows about aircraft components and to compare the results with those obtained using the Reynolds average approach and experiments. The present computation represents the first application of large eddy simulation to a flow of aeronautical interest and a key demonstration of the capabilities of the large eddy simulation technique.

Finite element simulation of thunderstorm electrodynamics in the proximity of the storm

NASA Technical Reports Server (NTRS)

Baginski, Michael Edward

1988-01-01

Observations of electric fields, Maxwell current density, and air conductivity over thunderstorms were presented. The measurements were obtained using electric field mils and conductivity probes installed on a U2 aircraft as the aircraft passed approximately directly over an active thunderstorm at an altitude of 18 to 20 km. Accurate electrical observations of this type are rare and provide important information to those involved in numerically modeling a thunderstorm. A preliminary set of computer simulations based on this data were conducted and are described. The simulations show good agreement with measurements and are used to infer the thundercloud's charging current and amount of charge exchanged per flash.

Expert knowledge elicitation using computer simulation: the organization of frail elderly case management as an illustration.

PubMed

Chiêm, Jean-Christophe; Van Durme, Thérèse; Vandendorpe, Florence; Schmitz, Olivier; Speybroeck, Niko; Cès, Sophie; Macq, Jean

2014-08-01

Various elderly case management projects have been implemented in Belgium. This type of long-term health care intervention involves contextual factors and human interactions. These underlying complex mechanisms can be usefully informed with field experts' knowledge, which are hard to make explicit. However, computer simulation has been suggested as one possible method of overcoming the difficulty of articulating such elicited qualitative views. A simulation model of case management was designed using an agent-based methodology, based on the initial qualitative research material. Variables and rules of interaction were formulated into a simple conceptual framework. This model has been implemented and was used as a support for a structured discussion with experts in case management. The rigorous formulation provided by the agent-based methodology clarified the descriptions of the interventions and the problems encountered regarding: the diverse network topologies of health care actors in the project; the adaptation time required by the intervention; the communication between the health care actors; the institutional context; the organization of the care; and the role of the case manager and his or hers personal ability to interpret the informal demands of the frail older person. The simulation model should be seen primarily as a tool for thinking and learning. A number of insights were gained as part of a valuable cognitive process. Computer simulation supporting field experts' elicitation can lead to better-informed decisions in the organization of complex health care interventions. © 2013 John Wiley & Sons, Ltd.

Large-scale molecular dynamics simulation of DNA: implementation and validation of the AMBER98 force field in LAMMPS.

PubMed

Grindon, Christina; Harris, Sarah; Evans, Tom; Novik, Keir; Coveney, Peter; Laughton, Charles

2004-07-15

Molecular modelling played a central role in the discovery of the structure of DNA by Watson and Crick. Today, such modelling is done on computers: the more powerful these computers are, the more detailed and extensive can be the study of the dynamics of such biological macromolecules. To fully harness the power of modern massively parallel computers, however, we need to develop and deploy algorithms which can exploit the structure of such hardware. The Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is a scalable molecular dynamics code including long-range Coulomb interactions, which has been specifically designed to function efficiently on parallel platforms. Here we describe the implementation of the AMBER98 force field in LAMMPS and its validation for molecular dynamics investigations of DNA structure and flexibility against the benchmark of results obtained with the long-established code AMBER6 (Assisted Model Building with Energy Refinement, version 6). Extended molecular dynamics simulations on the hydrated DNA dodecamer d(CTTTTGCAAAAG)(2), which has previously been the subject of extensive dynamical analysis using AMBER6, show that it is possible to obtain excellent agreement in terms of static, dynamic and thermodynamic parameters between AMBER6 and LAMMPS. In comparison with AMBER6, LAMMPS shows greatly improved scalability in massively parallel environments, opening up the possibility of efficient simulations of order-of-magnitude larger systems and/or for order-of-magnitude greater simulation times.

How fast does water flow in carbon nanotubes?

PubMed

Kannam, Sridhar Kumar; Todd, B D; Hansen, J S; Daivis, Peter J

2013-03-07

The purpose of this paper is threefold. First, we review the existing literature on flow rates of water in carbon nanotubes. Data for the slip length which characterizes the flow rate are scattered over 5 orders of magnitude for nanotubes of diameter 0.81-10 nm. Second, we precisely compute the slip length using equilibrium molecular dynamics (EMD) simulations, from which the interfacial friction between water and carbon nanotubes can be found, and also via external field driven non-equilibrium molecular dynamics simulations (NEMD). We discuss some of the issues in simulation studies which may be reasons for the large disagreements reported. By using the EMD method friction coefficient to determine the slip length, we overcome the limitations of NEMD simulations. In NEMD simulations, for each tube we apply a range of external fields to check the linear response of the fluid to the field and reliably extrapolate the results for the slip length to values of the field corresponding to experimentally accessible pressure gradients. Finally, we comment on several issues concerning water flow rates in carbon nanotubes which may lead to some future research directions in this area.

Geometric and boundary element method simulations of acoustic reflections from rough, finite, or non-planar surfaces

NASA Astrophysics Data System (ADS)

Rathsam, Jonathan

This dissertation seeks to advance the current state of computer-based sound field simulations for room acoustics. The first part of the dissertation assesses the reliability of geometric sound-field simulations, which are approximate in nature. The second part of the dissertation uses the rigorous boundary element method (BEM) to learn more about reflections from finite reflectors: planar and non-planar. Acoustical designers commonly use geometric simulations to predict sound fields quickly. Geometric simulation of reflections from rough surfaces is still under refinement. The first project in this dissertation investigates the scattering coefficient, which quantifies the degree of diffuse reflection from rough surfaces. The main result is that predicted reverberation time varies inversely with scattering coefficient if the sound field is nondiffuse. Additional results include a flow chart that enables acoustical designers to gauge how sensitive predicted results are to their choice of scattering coefficient. Geometric acoustics is a high-frequency approximation to wave acoustics. At low frequencies, more pronounced wave phenomena cause deviations between real-world values and geometric predictions. Acoustical designers encounter the limits of geometric acoustics in particular when simulating the low frequency response from finite suspended reflector panels. This dissertation uses the rigorous BEM to develop an improved low-frequency radiation model for smooth, finite reflectors. The improved low frequency model is suggested in two forms for implementation in geometric models. Although BEM simulations require more computation time than geometric simulations, BEM results are highly accurate. The final section of this dissertation uses the BEM to investigate the sound field around non-planar reflectors. The author has added convex edges rounded away from the source side of finite, smooth reflectors to minimize coloration of reflections caused by interference from boundary waves. Although the coloration could not be fully eliminated, the convex edge increases the sound energy reflected into previously nonspecular zones. This excess reflected energy is marginally audible using a standard of 20 dB below direct sound energy. The convex-edged panel is recommended for use when designers want to extend reflected energy spatially beyond the specular reflection zone of a planar panel.

Computational chemistry

NASA Technical Reports Server (NTRS)

Arnold, J. O.

1987-01-01

With the advent of supercomputers, modern computational chemistry algorithms and codes, a powerful tool was created to help fill NASA's continuing need for information on the properties of matter in hostile or unusual environments. Computational resources provided under the National Aerodynamics Simulator (NAS) program were a cornerstone for recent advancements in this field. Properties of gases, materials, and their interactions can be determined from solutions of the governing equations. In the case of gases, for example, radiative transition probabilites per particle, bond-dissociation energies, and rates of simple chemical reactions can be determined computationally as reliably as from experiment. The data are proving to be quite valuable in providing inputs to real-gas flow simulation codes used to compute aerothermodynamic loads on NASA's aeroassist orbital transfer vehicles and a host of problems related to the National Aerospace Plane Program. Although more approximate, similar solutions can be obtained for ensembles of atoms simulating small particles of materials with and without the presence of gases. Computational chemistry has application in studying catalysis, properties of polymers, all of interest to various NASA missions, including those previously mentioned. In addition to discussing these applications of computational chemistry within NASA, the governing equations and the need for supercomputers for their solution is outlined.

Enabling Computational Nanotechnology through JavaGenes in a Cycle Scavenging Environment

NASA Technical Reports Server (NTRS)

Globus, Al; Menon, Madhu; Srivastava, Deepak; Biegel, Bryan A. (Technical Monitor)

2002-01-01

A genetic algorithm procedure is developed and implemented for fitting parameters for many-body inter-atomic force field functions for simulating nanotechnology atomistic applications using portable Java on cycle-scavenged heterogeneous workstations. Given a physics based analytic functional form for the force field, correlated parameters in a multi-dimensional environment are typically chosen to fit properties given either by experiments and/or by higher accuracy quantum mechanical simulations. The implementation automates this tedious procedure using an evolutionary computing algorithm operating on hundreds of cycle-scavenged computers. As a proof of concept, we demonstrate the procedure for evaluating the Stillinger-Weber (S-W) potential by (a) reproducing the published parameters for Si using S-W energies in the fitness function, and (b) evolving a "new" set of parameters using semi-empirical tightbinding energies in the fitness function. The "new" parameters are significantly better suited for Si cluster energies and forces as compared to even the published S-W potential.

Numerical stabilization of entanglement computation in auxiliary-field quantum Monte Carlo simulations of interacting many-fermion systems.

PubMed

Broecker, Peter; Trebst, Simon

2016-12-01

In the absence of a fermion sign problem, auxiliary-field (or determinantal) quantum Monte Carlo (DQMC) approaches have long been the numerical method of choice for unbiased, large-scale simulations of interacting many-fermion systems. More recently, the conceptual scope of this approach has been expanded by introducing ingenious schemes to compute entanglement entropies within its framework. On a practical level, these approaches, however, suffer from a variety of numerical instabilities that have largely impeded their applicability. Here we report on a number of algorithmic advances to overcome many of these numerical instabilities and significantly improve the calculation of entanglement measures in the zero-temperature projective DQMC approach, ultimately allowing us to reach similar system sizes as for the computation of conventional observables. We demonstrate the applicability of this improved DQMC approach by providing an entanglement perspective on the quantum phase transition from a magnetically ordered Mott insulator to a band insulator in the bilayer square lattice Hubbard model at half filling.

Computational Modeling of Meteor-Generated Ground Pressure Signatures

NASA Technical Reports Server (NTRS)

Nemec, Marian; Aftosmis, Michael J.; Brown, Peter G.

2017-01-01

We present a thorough validation of a computational approach to predict infrasonic signatures of centimeter-sized meteoroids. We assume that the energy deposition along the meteor trail is dominated by atmospheric drag and simulate the steady, inviscid flow of air in thermochemical equilibrium to compute the meteoroid's near-body pressure signature. This signature is then propagated through a stratified and windy atmosphere to the ground using a methodology adapted from aircraft sonic-boom analysis. An assessment of the numerical accuracy of the near field and the far field solver is presented. The results show that when the source of the signature is the cylindrical Mach-cone, the simulations closely match the observations. The prediction of the shock rise-time, the zero-peak amplitude of the waveform, and the duration of the positive pressure phase are consistently within 10% of the measurements. Uncertainty in the shape of the meteoroid results in a poorer prediction of the trailing part of the waveform. Overall, our results independently verify energy deposition estimates deduced from optical observations.

Effects of Geometric Details on Slat Noise Generation and Propagation

NASA Technical Reports Server (NTRS)

Khorrami, Mehdi R.; Lockard, David P.

2006-01-01

The relevance of geometric details to the generation and propagation of noise from leading-edge slats is considered. Typically, such details are omitted in computational simulations and model-scale experiments thereby creating ambiguities in comparisons with acoustic results from flight tests. The current study uses two-dimensional, computational simulations in conjunction with a Ffowcs Williams-Hawkings (FW-H) solver to investigate the effects of previously neglected slat "bulb" and "blade" seals on the local flow field and the associated acoustic radiation. The computations clearly show that the presence of the "blade" seal at the cusp significantly changes the slat cove flow dynamics, reduces the amplitudes of the radiated sound, and to a lesser extent, alters the directivity beneath the airfoil. Furthermore, it is demonstrated that a modest extension of the baseline "blade" seal further enhances the suppression of slat noise. As a side issue, the utility and equivalence of FW-H methodology for calculating far-field noise as opposed to a more direct approach is examined and demonstrated.

Determination Gradients of the Earth's Magnetic Field from the Measurements of the Satellites and Inversion of the Kursk Magnetic Anomaly

NASA Technical Reports Server (NTRS)

Karoly, Kis; Taylor, Patrick T.; Geza, Wittmann

2014-01-01

We computed magnetic field gradients at satellite altitude, over Europe with emphasis on the Kursk Magnetic Anomaly (KMA). They were calculated using the CHAMP satellite total magnetic anomalies. Our computations were done to determine how the magnetic anomaly data from the new ESA/Swarm satellites could be utilized to determine the structure of the magnetization of the Earths crust, especially in the region of the KMA. Since the ten years of 2 CHAMP data could be used to simulate the Swarm data. An initial East magnetic anomaly gradient map of Europe was computed and subsequently the North, East and Vertical magnetic gradients for the KMA region were calculated. The vertical gradient of the KMA was determined using Hilbert transforms. Inversion of the total KMA was derived using Simplex and Simulated Annealing algorithms. Our resulting inversion depth model is a horizontal quadrangle with upper 300-329 km and lower 331-339 km boundaries.

Interactions between Nanoparticles and Polymer Brushes: Molecular Dynamics Simulations and Self-consistent Field Theory Calculations

NASA Astrophysics Data System (ADS)

Cheng, Shengfeng; Wen, Chengyuan; Egorov, Sergei

2015-03-01

Molecular dynamics simulations and self-consistent field theory calculations are employed to study the interactions between a nanoparticle and a polymer brush at various densities of chains grafted to a plane. Simulations with both implicit and explicit solvent are performed. In either case the nanoparticle is loaded to the brush at a constant velocity. Then a series of simulations are performed to compute the force exerted on the nanoparticle that is fixed at various distances from the grafting plane. The potential of mean force is calculated and compared to the prediction based on a self-consistent field theory. Our simulations show that the explicit solvent leads to effects that are not captured in simulations with implicit solvent, indicating the importance of including explicit solvent in molecular simulations of such systems. Our results also demonstrate an interesting correlation between the force on the nanoparticle and the density profile of the brush. We gratefully acknowledge the support of NVIDIA Corporation with the donation of the Tesla K40 GPU used for this research.

Physics Computing '92: Proceedings of the 4th International Conference

NASA Astrophysics Data System (ADS)

de Groot, Robert A.; Nadrchal, Jaroslav

1993-04-01

The Table of Contents for the book is as follows: * Preface * INVITED PAPERS * Ab Initio Theoretical Approaches to the Structural, Electronic and Vibrational Properties of Small Clusters and Fullerenes: The State of the Art * Neural Multigrid Methods for Gauge Theories and Other Disordered Systems * Multicanonical Monte Carlo Simulations * On the Use of the Symbolic Language Maple in Physics and Chemistry: Several Examples * Nonequilibrium Phase Transitions in Catalysis and Population Models * Computer Algebra, Symmetry Analysis and Integrability of Nonlinear Evolution Equations * The Path-Integral Quantum Simulation of Hydrogen in Metals * Digital Optical Computing: A New Approach of Systolic Arrays Based on Coherence Modulation of Light and Integrated Optics Technology * Molecular Dynamics Simulations of Granular Materials * Numerical Implementation of a K.A.M. Algorithm * Quasi-Monte Carlo, Quasi-Random Numbers and Quasi-Error Estimates * What Can We Learn from QMC Simulations * Physics of Fluctuating Membranes * Plato, Apollonius, and Klein: Playing with Spheres * Steady States in Nonequilibrium Lattice Systems * CONVODE: A REDUCE Package for Differential Equations * Chaos in Coupled Rotators * Symplectic Numerical Methods for Hamiltonian Problems * Computer Simulations of Surfactant Self Assembly * High-dimensional and Very Large Cellular Automata for Immunological Shape Space * A Review of the Lattice Boltzmann Method * Electronic Structure of Solids in the Self-interaction Corrected Local-spin-density Approximation * Dedicated Computers for Lattice Gauge Theory Simulations * Physics Education: A Survey of Problems and Possible Solutions * Parallel Computing and Electronic-Structure Theory * High Precision Simulation Techniques for Lattice Field Theory * CONTRIBUTED PAPERS * Case Study of Microscale Hydrodynamics Using Molecular Dynamics and Lattice Gas Methods * Computer Modelling of the Structural and Electronic Properties of the Supported Metal Catalysis * Ordered Particle Simulations for Serial and MIMD Parallel Computers * "NOLP" -- Program Package for Laser Plasma Nonlinear Optics * Algorithms to Solve Nonlinear Least Square Problems * Distribution of Hydrogen Atoms in Pd-H Computed by Molecular Dynamics * A Ray Tracing of Optical System for Protein Crystallography Beamline at Storage Ring-SIBERIA-2 * Vibrational Properties of a Pseudobinary Linear Chain with Correlated Substitutional Disorder * Application of the Software Package Mathematica in Generalized Master Equation Method * Linelist: An Interactive Program for Analysing Beam-foil Spectra * GROMACS: A Parallel Computer for Molecular Dynamics Simulations * GROMACS Method of Virial Calculation Using a Single Sum * The Interactive Program for the Solution of the Laplace Equation with the Elimination of Singularities for Boundary Functions * Random-Number Generators: Testing Procedures and Comparison of RNG Algorithms * Micro-TOPIC: A Tokamak Plasma Impurities Code * Rotational Molecular Scattering Calculations * Orthonormal Polynomial Method for Calibrating of Cryogenic Temperature Sensors * Frame-based System Representing Basis of Physics * The Role of Massively Data-parallel Computers in Large Scale Molecular Dynamics Simulations * Short-range Molecular Dynamics on a Network of Processors and Workstations * An Algorithm for Higher-order Perturbation Theory in Radiative Transfer Computations * Hydrostochastics: The Master Equation Formulation of Fluid Dynamics * HPP Lattice Gas on Transputers and Networked Workstations * Study on the Hysteresis Cycle Simulation Using Modeling with Different Functions on Intervals * Refined Pruning Techniques for Feed-forward Neural Networks * Random Walk Simulation of the Motion of Transient Charges in Photoconductors * The Optical Hysteresis in Hydrogenated Amorphous Silicon * Diffusion Monte Carlo Analysis of Modern Interatomic Potentials for He * A Parallel Strategy for Molecular Dynamics Simulations of Polar Liquids on Transputer Arrays * Distribution of Ions Reflected on Rough Surfaces * The Study of Step Density Distribution During Molecular Beam Epitaxy Growth: Monte Carlo Computer Simulation * Towards a Formal Approach to the Construction of Large-scale Scientific Applications Software * Correlated Random Walk and Discrete Modelling of Propagation through Inhomogeneous Media * Teaching Plasma Physics Simulation * A Theoretical Determination of the Au-Ni Phase Diagram * Boson and Fermion Kinetics in One-dimensional Lattices * Computational Physics Course on the Technical University * Symbolic Computations in Simulation Code Development and Femtosecond-pulse Laser-plasma Interaction Studies * Computer Algebra and Integrated Computing Systems in Education of Physical Sciences * Coordinated System of Programs for Undergraduate Physics Instruction * Program Package MIRIAM and Atomic Physics of Extreme Systems * High Energy Physics Simulation on the T_Node * The Chapman-Kolmogorov Equation as Representation of Huygens' Principle and the Monolithic Self-consistent Numerical Modelling of Lasers * Authoring System for Simulation Developments * Molecular Dynamics Study of Ion Charge Effects in the Structure of Ionic Crystals * A Computational Physics Introductory Course * Computer Calculation of Substrate Temperature Field in MBE System * Multimagnetical Simulation of the Ising Model in Two and Three Dimensions * Failure of the CTRW Treatment of the Quasicoherent Excitation Transfer * Implementation of a Parallel Conjugate Gradient Method for Simulation of Elastic Light Scattering * Algorithms for Study of Thin Film Growth * Algorithms and Programs for Physics Teaching in Romanian Technical Universities * Multicanonical Simulation of 1st order Transitions: Interface Tension of the 2D 7-State Potts Model * Two Numerical Methods for the Calculation of Periodic Orbits in Hamiltonian Systems * Chaotic Behavior in a Probabilistic Cellular Automata? * Wave Optics Computing by a Networked-based Vector Wave Automaton * Tensor Manipulation Package in REDUCE * Propagation of Electromagnetic Pulses in Stratified Media * The Simple Molecular Dynamics Model for the Study of Thermalization of the Hot Nucleon Gas * Electron Spin Polarization in PdCo Alloys Calculated by KKR-CPA-LSD Method * Simulation Studies of Microscopic Droplet Spreading * A Vectorizable Algorithm for the Multicolor Successive Overrelaxation Method * Tetragonality of the CuAu I Lattice and Its Relation to Electronic Specific Heat and Spin Susceptibility * Computer Simulation of the Formation of Metallic Aggregates Produced by Chemical Reactions in Aqueous Solution * Scaling in Growth Models with Diffusion: A Monte Carlo Study * The Nucleus as the Mesoscopic System * Neural Network Computation as Dynamic System Simulation * First-principles Theory of Surface Segregation in Binary Alloys * Data Smooth Approximation Algorithm for Estimating the Temperature Dependence of the Ice Nucleation Rate * Genetic Algorithms in Optical Design * Application of 2D-FFT in the Study of Molecular Exchange Processes by NMR * Advanced Mobility Model for Electron Transport in P-Si Inversion Layers * Computer Simulation for Film Surfaces and its Fractal Dimension * Parallel Computation Techniques and the Structure of Catalyst Surfaces * Educational SW to Teach Digital Electronics and the Corresponding Text Book * Primitive Trinomials (Mod 2) Whose Degree is a Mersenne Exponent * Stochastic Modelisation and Parallel Computing * Remarks on the Hybrid Monte Carlo Algorithm for the ∫4 Model * An Experimental Computer Assisted Workbench for Physics Teaching * A Fully Implicit Code to Model Tokamak Plasma Edge Transport * EXPFIT: An Interactive Program for Automatic Beam-foil Decay Curve Analysis * Mapping Technique for Solving General, 1-D Hamiltonian Systems * Freeway Traffic, Cellular Automata, and Some (Self-Organizing) Criticality * Photonuclear Yield Analysis by Dynamic Programming * Incremental Representation of the Simply Connected Planar Curves * Self-convergence in Monte Carlo Methods * Adaptive Mesh Technique for Shock Wave Propagation * Simulation of Supersonic Coronal Streams and Their Interaction with the Solar Wind * The Nature of Chaos in Two Systems of Ordinary Nonlinear Differential Equations * Considerations of a Window-shopper * Interpretation of Data Obtained by RTP 4-Channel Pulsed Radar Reflectometer Using a Multi Layer Perceptron * Statistics of Lattice Bosons for Finite Systems * Fractal Based Image Compression with Affine Transformations * Algorithmic Studies on Simulation Codes for Heavy-ion Reactions * An Energy-Wise Computer Simulation of DNA-Ion-Water Interactions Explains the Abnormal Structure of Poly[d(A)]:Poly[d(T)] * Computer Simulation Study of Kosterlitz-Thouless-Like Transitions * Problem-oriented Software Package GUN-EBT for Computer Simulation of Beam Formation and Transport in Technological Electron-Optical Systems * Parallelization of a Boundary Value Solver and its Application in Nonlinear Dynamics * The Symbolic Classification of Real Four-dimensional Lie Algebras * Short, Singular Pulses Generation by a Dye Laser at Two Wavelengths Simultaneously * Quantum Monte Carlo Simulations of the Apex-Oxygen-Model * Approximation Procedures for the Axial Symmetric Static Einstein-Maxwell-Higgs Theory * Crystallization on a Sphere: Parallel Simulation on a Transputer Network * FAMULUS: A Software Product (also) for Physics Education * MathCAD vs. FAMULUS -- A Brief Comparison * First-principles Dynamics Used to Study Dissociative Chemisorption * A Computer Controlled System for Crystal Growth from Melt * A Time Resolved Spectroscopic Method for Short Pulsed Particle Emission * Green's Function Computation in Radiative Transfer Theory * Random Search Optimization Technique for One-criteria and Multi-criteria Problems * Hartley Transform Applications to Thermal Drift Elimination in Scanning Tunneling Microscopy * Algorithms of Measuring, Processing and Interpretation of Experimental Data Obtained with Scanning Tunneling Microscope * Time-dependent Atom-surface Interactions * Local and Global Minima on Molecular Potential Energy Surfaces: An Example of N3 Radical * Computation of Bifurcation Surfaces * Symbolic Computations in Quantum Mechanics: Energies in Next-to-solvable Systems * A Tool for RTP Reactor and Lamp Field Design * Modelling of Particle Spectra for the Analysis of Solid State Surface * List of Participants

Computational fluid dynamics at NASA Ames and the numerical aerodynamic simulation program

NASA Technical Reports Server (NTRS)

Peterson, V. L.

1985-01-01

Computers are playing an increasingly important role in the field of aerodynamics such as that they now serve as a major complement to wind tunnels in aerospace research and development. Factors pacing advances in computational aerodynamics are identified, including the amount of computational power required to take the next major step in the discipline. The four main areas of computational aerodynamics research at NASA Ames Research Center which are directed toward extending the state of the art are identified and discussed. Example results obtained from approximate forms of the governing equations are presented and discussed, both in the context of levels of computer power required and the degree to which they either further the frontiers of research or apply to programs of practical importance. Finally, the Numerical Aerodynamic Simulation Program--with its 1988 target of achieving a sustained computational rate of 1 billion floating-point operations per second--is discussed in terms of its goals, status, and its projected effect on the future of computational aerodynamics.

Miscellaneous Topics in Computer-Aided Drug Design: Synthetic Accessibility and GPU Computing, and Other Topics.

PubMed

Fukunishi, Yoshifumi; Mashimo, Tadaaki; Misoo, Kiyotaka; Wakabayashi, Yoshinori; Miyaki, Toshiaki; Ohta, Seiji; Nakamura, Mayu; Ikeda, Kazuyoshi

2016-01-01

Computer-aided drug design is still a state-of-the-art process in medicinal chemistry, and the main topics in this field have been extensively studied and well reviewed. These topics include compound databases, ligand-binding pocket prediction, protein-compound docking, virtual screening, target/off-target prediction, physical property prediction, molecular simulation and pharmacokinetics/pharmacodynamics (PK/PD) prediction. Message and Conclusion: However, there are also a number of secondary or miscellaneous topics that have been less well covered. For example, methods for synthesizing and predicting the synthetic accessibility (SA) of designed compounds are important in practical drug development, and hardware/software resources for performing the computations in computer-aided drug design are crucial. Cloud computing and general purpose graphics processing unit (GPGPU) computing have been used in virtual screening and molecular dynamics simulations. Not surprisingly, there is a growing demand for computer systems which combine these resources. In the present review, we summarize and discuss these various topics of drug design.

Miscellaneous Topics in Computer-Aided Drug Design: Synthetic Accessibility and GPU Computing, and Other Topics

PubMed Central

Fukunishi, Yoshifumi; Mashimo, Tadaaki; Misoo, Kiyotaka; Wakabayashi, Yoshinori; Miyaki, Toshiaki; Ohta, Seiji; Nakamura, Mayu; Ikeda, Kazuyoshi

2016-01-01

Abstract: Background Computer-aided drug design is still a state-of-the-art process in medicinal chemistry, and the main topics in this field have been extensively studied and well reviewed. These topics include compound databases, ligand-binding pocket prediction, protein-compound docking, virtual screening, target/off-target prediction, physical property prediction, molecular simulation and pharmacokinetics/pharmacodynamics (PK/PD) prediction. Message and Conclusion: However, there are also a number of secondary or miscellaneous topics that have been less well covered. For example, methods for synthesizing and predicting the synthetic accessibility (SA) of designed compounds are important in practical drug development, and hardware/software resources for performing the computations in computer-aided drug design are crucial. Cloud computing and general purpose graphics processing unit (GPGPU) computing have been used in virtual screening and molecular dynamics simulations. Not surprisingly, there is a growing demand for computer systems which combine these resources. In the present review, we summarize and discuss these various topics of drug design. PMID:27075578

Molecular simulation of gas adsorption and diffusion in a breathing MOF using a rigid force field.

PubMed

García-Pérez, E; Serra-Crespo, P; Hamad, S; Kapteijn, F; Gascon, J

2014-08-14

Simulation of gas adsorption in flexible porous materials is still limited by the slow progress in the development of flexible force fields. Moreover, the high computational cost of such flexible force fields may be a drawback even when they are fully developed. In this work, molecular simulations of gas adsorption and diffusion of carbon dioxide and methane in NH2-MIL-53(Al) are carried out using a linear combination of two crystallographic structures with rigid force fields. Once the interactions of carbon dioxide molecules and the bridging hydroxyls groups of the framework are optimized, an excellent match is found for simulations and experimental data for the adsorption of methane and carbon dioxide, including the stepwise uptake due to the breathing effect. In addition, diffusivities of pure components are calculated. The pore expansion by the breathing effect influences the self-diffusion mechanism and much higher diffusivities are observed at relatively high adsorbate loadings. This work demonstrates that using a rigid force field combined with a minimum number of experiments, reproduces adsorption and simulates diffusion of carbon dioxide and methane in the flexible metal-organic framework NH2-MIL-53(Al).

Using CamiTK for rapid prototyping of interactive computer assisted medical intervention applications.

PubMed

Promayon, Emmanuel; Fouard, Céline; Bailet, Mathieu; Deram, Aurélien; Fiard, Gaëlle; Hungr, Nikolai; Luboz, Vincent; Payan, Yohan; Sarrazin, Johan; Saubat, Nicolas; Selmi, Sonia Yuki; Voros, Sandrine; Cinquin, Philippe; Troccaz, Jocelyne

2013-01-01

Computer Assisted Medical Intervention (CAMI hereafter) is a complex multi-disciplinary field. CAMI research requires the collaboration of experts in several fields as diverse as medicine, computer science, mathematics, instrumentation, signal processing, mechanics, modeling, automatics, optics, etc. CamiTK is a modular framework that helps researchers and clinicians to collaborate together in order to prototype CAMI applications by regrouping the knowledge and expertise from each discipline. It is an open-source, cross-platform generic and modular tool written in C++ which can handle medical images, surgical navigation, biomedicals simulations and robot control. This paper presents the Computer Assisted Medical Intervention ToolKit (CamiTK) and how it is used in various applications in our research team.