Full Quantum Dynamics Simulation of a Realistic Molecular System Using the Adaptive Time-Dependent Density Matrix Renormalization Group Method.

PubMed

Yao, Yao; Sun, Ke-Wei; Luo, Zhen; Ma, Haibo

2018-01-18

The accurate theoretical interpretation of ultrafast time-resolved spectroscopy experiments relies on full quantum dynamics simulations for the investigated system, which is nevertheless computationally prohibitive for realistic molecular systems with a large number of electronic and/or vibrational degrees of freedom. In this work, we propose a unitary transformation approach for realistic vibronic Hamiltonians, which can be coped with using the adaptive time-dependent density matrix renormalization group (t-DMRG) method to efficiently evolve the nonadiabatic dynamics of a large molecular system. We demonstrate the accuracy and efficiency of this approach with an example of simulating the exciton dissociation process within an oligothiophene/fullerene heterojunction, indicating that t-DMRG can be a promising method for full quantum dynamics simulation in large chemical systems. Moreover, it is also shown that the proper vibronic features in the ultrafast electronic process can be obtained by simulating the two-dimensional (2D) electronic spectrum by virtue of the high computational efficiency of the t-DMRG method.

76 FR 21673 - Alternative Efficiency Determination Methods and Alternate Rating Methods

Federal Register 2010, 2011, 2012, 2013, 2014

2011-04-18

... EERE-2011-BP-TP-00024] RIN 1904-AC46 Alternative Efficiency Determination Methods and Alternate Rating Methods AGENCY: Office of Energy Efficiency and Renewable Energy, Department of Energy. ACTION: Notice of... and data related to the use of computer simulations, mathematical methods, and other alternative...

Efficiencies of joint non-local update moves in Monte Carlo simulations of coarse-grained polymers

NASA Astrophysics Data System (ADS)

Austin, Kieran S.; Marenz, Martin; Janke, Wolfhard

2018-03-01

In this study four update methods are compared in their performance in a Monte Carlo simulation of polymers in continuum space. The efficiencies of the update methods and combinations thereof are compared with the aid of the autocorrelation time with a fixed (optimal) acceptance ratio. Results are obtained for polymer lengths N = 14, 28 and 42 and temperatures below, at and above the collapse transition. In terms of autocorrelation, the optimal acceptance ratio is approximately 0.4. Furthermore, an overview of the step sizes of the update methods that correspond to this optimal acceptance ratio is given. This shall serve as a guide for future studies that rely on efficient computer simulations.

Simulated Tempering Distributed Replica Sampling, Virtual Replica Exchange, and Other Generalized-Ensemble Methods for Conformational Sampling.

PubMed

Rauscher, Sarah; Neale, Chris; Pomès, Régis

2009-10-13

Generalized-ensemble algorithms in temperature space have become popular tools to enhance conformational sampling in biomolecular simulations. A random walk in temperature leads to a corresponding random walk in potential energy, which can be used to cross over energetic barriers and overcome the problem of quasi-nonergodicity. In this paper, we introduce two novel methods: simulated tempering distributed replica sampling (STDR) and virtual replica exchange (VREX). These methods are designed to address the practical issues inherent in the replica exchange (RE), simulated tempering (ST), and serial replica exchange (SREM) algorithms. RE requires a large, dedicated, and homogeneous cluster of CPUs to function efficiently when applied to complex systems. ST and SREM both have the drawback of requiring extensive initial simulations, possibly adaptive, for the calculation of weight factors or potential energy distribution functions. STDR and VREX alleviate the need for lengthy initial simulations, and for synchronization and extensive communication between replicas. Both methods are therefore suitable for distributed or heterogeneous computing platforms. We perform an objective comparison of all five algorithms in terms of both implementation issues and sampling efficiency. We use disordered peptides in explicit water as test systems, for a total simulation time of over 42 μs. Efficiency is defined in terms of both structural convergence and temperature diffusion, and we show that these definitions of efficiency are in fact correlated. Importantly, we find that ST-based methods exhibit faster temperature diffusion and correspondingly faster convergence of structural properties compared to RE-based methods. Within the RE-based methods, VREX is superior to both SREM and RE. On the basis of our observations, we conclude that ST is ideal for simple systems, while STDR is well-suited for complex systems.

A method for simulating a flux-locked DC SQUID

NASA Technical Reports Server (NTRS)

Gutt, G. M.; Kasdin, N. J.; Condron, M. R., II; Muhlfelder, B.; Lockhart, J. M.; Cromar, M. W.

1993-01-01

The authors describe a computationally efficient and accurate method for simulating a dc SQUID's V-Phi (voltage-flux) and I-V characteristics which has proven valuable in evaluating and improving various SQUID readout methods. The simulation of the SQUID is based on fitting of previously acquired data from either a real or a modeled device using the Fourier transform of the V-Phi curve. This method does not predict SQUID behavior, but rather is a way of replicating a known behavior efficiently with portability into various simulation programs such as SPICE. The authors discuss the methods used to simulate the SQUID and the flux-locking control electronics, and present specific examples of this approach. Results include an estimate of the slew rate and linearity of a simple flux-locked loop using a characterized dc SQUID.

Real-time simulation of large-scale floods

NASA Astrophysics Data System (ADS)

Liu, Q.; Qin, Y.; Li, G. D.; Liu, Z.; Cheng, D. J.; Zhao, Y. H.

2016-08-01

According to the complex real-time water situation, the real-time simulation of large-scale floods is very important for flood prevention practice. Model robustness and running efficiency are two critical factors in successful real-time flood simulation. This paper proposed a robust, two-dimensional, shallow water model based on the unstructured Godunov- type finite volume method. A robust wet/dry front method is used to enhance the numerical stability. An adaptive method is proposed to improve the running efficiency. The proposed model is used for large-scale flood simulation on real topography. Results compared to those of MIKE21 show the strong performance of the proposed model.

Study on photon transport problem based on the platform of molecular optical simulation environment.

PubMed

Peng, Kuan; Gao, Xinbo; Liang, Jimin; Qu, Xiaochao; Ren, Nunu; Chen, Xueli; Ma, Bin; Tian, Jie

2010-01-01

As an important molecular imaging modality, optical imaging has attracted increasing attention in the recent years. Since the physical experiment is usually complicated and expensive, research methods based on simulation platforms have obtained extensive attention. We developed a simulation platform named Molecular Optical Simulation Environment (MOSE) to simulate photon transport in both biological tissues and free space for optical imaging based on noncontact measurement. In this platform, Monte Carlo (MC) method and the hybrid radiosity-radiance theorem are used to simulate photon transport in biological tissues and free space, respectively, so both contact and noncontact measurement modes of optical imaging can be simulated properly. In addition, a parallelization strategy for MC method is employed to improve the computational efficiency. In this paper, we study the photon transport problems in both biological tissues and free space using MOSE. The results are compared with Tracepro, simplified spherical harmonics method (SP(n)), and physical measurement to verify the performance of our study method on both accuracy and efficiency.

Study on Photon Transport Problem Based on the Platform of Molecular Optical Simulation Environment

PubMed Central

Peng, Kuan; Gao, Xinbo; Liang, Jimin; Qu, Xiaochao; Ren, Nunu; Chen, Xueli; Ma, Bin; Tian, Jie

2010-01-01

As an important molecular imaging modality, optical imaging has attracted increasing attention in the recent years. Since the physical experiment is usually complicated and expensive, research methods based on simulation platforms have obtained extensive attention. We developed a simulation platform named Molecular Optical Simulation Environment (MOSE) to simulate photon transport in both biological tissues and free space for optical imaging based on noncontact measurement. In this platform, Monte Carlo (MC) method and the hybrid radiosity-radiance theorem are used to simulate photon transport in biological tissues and free space, respectively, so both contact and noncontact measurement modes of optical imaging can be simulated properly. In addition, a parallelization strategy for MC method is employed to improve the computational efficiency. In this paper, we study the photon transport problems in both biological tissues and free space using MOSE. The results are compared with Tracepro, simplified spherical harmonics method (S P n), and physical measurement to verify the performance of our study method on both accuracy and efficiency. PMID:20445737

Sampling for Patient Exit Interviews: Assessment of Methods Using Mathematical Derivation and Computer Simulations.

PubMed

Geldsetzer, Pascal; Fink, Günther; Vaikath, Maria; Bärnighausen, Till

2018-02-01

(1) To evaluate the operational efficiency of various sampling methods for patient exit interviews; (2) to discuss under what circumstances each method yields an unbiased sample; and (3) to propose a new, operationally efficient, and unbiased sampling method. Literature review, mathematical derivation, and Monte Carlo simulations. Our simulations show that in patient exit interviews it is most operationally efficient if the interviewer, after completing an interview, selects the next patient exiting the clinical consultation. We demonstrate mathematically that this method yields a biased sample: patients who spend a longer time with the clinician are overrepresented. This bias can be removed by selecting the next patient who enters, rather than exits, the consultation room. We show that this sampling method is operationally more efficient than alternative methods (systematic and simple random sampling) in most primary health care settings. Under the assumption that the order in which patients enter the consultation room is unrelated to the length of time spent with the clinician and the interviewer, selecting the next patient entering the consultation room tends to be the operationally most efficient unbiased sampling method for patient exit interviews. © 2016 The Authors. Health Services Research published by Wiley Periodicals, Inc. on behalf of Health Research and Educational Trust.

Aspects of numerical and representational methods related to the finite-difference simulation of advective and dispersive transport of freshwater in a thin brackish aquifer

USGS Publications Warehouse

Merritt, M.L.

1993-01-01

The simulation of the transport of injected freshwater in a thin brackish aquifer, overlain and underlain by confining layers containing more saline water, is shown to be influenced by the choice of the finite-difference approximation method, the algorithm for representing vertical advective and dispersive fluxes, and the values assigned to parametric coefficients that specify the degree of vertical dispersion and molecular diffusion that occurs. Computed potable water recovery efficiencies will differ depending upon the choice of algorithm and approximation method, as will dispersion coefficients estimated based on the calibration of simulations to match measured data. A comparison of centered and backward finite-difference approximation methods shows that substantially different transition zones between injected and native waters are depicted by the different methods, and computed recovery efficiencies vary greatly. Standard and experimental algorithms and a variety of values for molecular diffusivity, transverse dispersivity, and vertical scaling factor were compared in simulations of freshwater storage in a thin brackish aquifer. Computed recovery efficiencies vary considerably, and appreciable differences are observed in the distribution of injected freshwater in the various cases tested. The results demonstrate both a qualitatively different description of transport using the experimental algorithms and the interrelated influences of molecular diffusion and transverse dispersion on simulated recovery efficiency. When simulating natural aquifer flow in cross-section, flushing of the aquifer occurred for all tested coefficient choices using both standard and experimental algorithms. ?? 1993.

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.

Efficiently Scheduling Multi-core Guest Virtual Machines on Multi-core Hosts in Network Simulation

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

Yoginath, Srikanth B; Perumalla, Kalyan S

2011-01-01

Virtual machine (VM)-based simulation is a method used by network simulators to incorporate realistic application behaviors by executing actual VMs as high-fidelity surrogates for simulated end-hosts. A critical requirement in such a method is the simulation time-ordered scheduling and execution of the VMs. Prior approaches such as time dilation are less efficient due to the high degree of multiplexing possible when multiple multi-core VMs are simulated on multi-core host systems. We present a new simulation time-ordered scheduler to efficiently schedule multi-core VMs on multi-core real hosts, with a virtual clock realized on each virtual core. The distinguishing features of ourmore » approach are: (1) customizable granularity of the VM scheduling time unit on the simulation time axis, (2) ability to take arbitrary leaps in virtual time by VMs to maximize the utilization of host (real) cores when guest virtual cores idle, and (3) empirically determinable optimality in the tradeoff between total execution (real) time and time-ordering accuracy levels. Experiments show that it is possible to get nearly perfect time-ordered execution, with a slight cost in total run time, relative to optimized non-simulation VM schedulers. Interestingly, with our time-ordered scheduler, it is also possible to reduce the time-ordering error from over 50% of non-simulation scheduler to less than 1% realized by our scheduler, with almost the same run time efficiency as that of the highly efficient non-simulation VM schedulers.« less

Resolved-particle simulation by the Physalis method: Enhancements and new capabilities

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

Sierakowski, Adam J., E-mail: sierakowski@jhu.edu; Prosperetti, Andrea; Faculty of Science and Technology and J.M. Burgers Centre for Fluid Dynamics, University of Twente, P.O. Box 217, 7500 AE Enschede

2016-03-15

We present enhancements and new capabilities of the Physalis method for simulating disperse multiphase flows using particle-resolved simulation. The current work enhances the previous method by incorporating a new type of pressure-Poisson solver that couples with a new Physalis particle pressure boundary condition scheme and a new particle interior treatment to significantly improve overall numerical efficiency. Further, we implement a more efficient method of calculating the Physalis scalar products and incorporate short-range particle interaction models. We provide validation and benchmarking for the Physalis method against experiments of a sedimenting particle and of normal wall collisions. We conclude with an illustrativemore » simulation of 2048 particles sedimenting in a duct. In the appendix, we present a complete and self-consistent description of the analytical development and numerical methods.« less

A parallelization method for time periodic steady state in simulation of radio frequency sheath dynamics

NASA Astrophysics Data System (ADS)

Kwon, Deuk-Chul; Shin, Sung-Sik; Yu, Dong-Hun

2017-10-01

In order to reduce the computing time in simulation of radio frequency (rf) plasma sources, various numerical schemes were developed. It is well known that the upwind, exponential, and power-law schemes can efficiently overcome the limitation on the grid size for fluid transport simulations of high density plasma discharges. Also, the semi-implicit method is a well-known numerical scheme to overcome on the simulation time step. However, despite remarkable advances in numerical techniques and computing power over the last few decades, efficient multi-dimensional modeling of low temperature plasma discharges has remained a considerable challenge. In particular, there was a difficulty on parallelization in time for the time periodic steady state problems such as capacitively coupled plasma discharges and rf sheath dynamics because values of plasma parameters in previous time step are used to calculate new values each time step. Therefore, we present a parallelization method for the time periodic steady state problems by using period-slices. In order to evaluate the efficiency of the developed method, one-dimensional fluid simulations are conducted for describing rf sheath dynamics. The result shows that speedup can be achieved by using a multithreading method.

Analysis of simulated angiographic procedures. Part 2: extracting efficiency data from audio and video recordings.

PubMed

Duncan, James R; Kline, Benjamin; Glaiberman, Craig B

2007-04-01

To create and test methods of extracting efficiency data from recordings of simulated renal stent procedures. Task analysis was performed and used to design a standardized testing protocol. Five experienced angiographers then performed 16 renal stent simulations using the Simbionix AngioMentor angiographic simulator. Audio and video recordings of these simulations were captured from multiple vantage points. The recordings were synchronized and compiled. A series of efficiency metrics (procedure time, contrast volume, and tool use) were then extracted from the recordings. The intraobserver and interobserver variability of these individual metrics was also assessed. The metrics were converted to costs and aggregated to determine the fixed and variable costs of a procedure segment or the entire procedure. Task analysis and pilot testing led to a standardized testing protocol suitable for performance assessment. Task analysis also identified seven checkpoints that divided the renal stent simulations into six segments. Efficiency metrics for these different segments were extracted from the recordings and showed excellent intra- and interobserver correlations. Analysis of the individual and aggregated efficiency metrics demonstrated large differences between segments as well as between different angiographers. These differences persisted when efficiency was expressed as either total or variable costs. Task analysis facilitated both protocol development and data analysis. Efficiency metrics were readily extracted from recordings of simulated procedures. Aggregating the metrics and dividing the procedure into segments revealed potential insights that could be easily overlooked because the simulator currently does not attempt to aggregate the metrics and only provides data derived from the entire procedure. The data indicate that analysis of simulated angiographic procedures will be a powerful method of assessing performance in interventional radiology.

Demonstrating an Order-of-Magnitude Sampling Enhancement in Molecular Dynamics Simulations of Complex Protein Systems.

PubMed

Pan, Albert C; Weinreich, Thomas M; Piana, Stefano; Shaw, David E

2016-03-08

Molecular dynamics (MD) simulations can describe protein motions in atomic detail, but transitions between protein conformational states sometimes take place on time scales that are infeasible or very expensive to reach by direct simulation. Enhanced sampling methods, the aim of which is to increase the sampling efficiency of MD simulations, have thus been extensively employed. The effectiveness of such methods when applied to complex biological systems like proteins, however, has been difficult to establish because even enhanced sampling simulations of such systems do not typically reach time scales at which convergence is extensive enough to reliably quantify sampling efficiency. Here, we obtain sufficiently converged simulations of three proteins to evaluate the performance of simulated tempering, a member of a widely used class of enhanced sampling methods that use elevated temperature to accelerate sampling. Simulated tempering simulations with individual lengths of up to 100 μs were compared to (previously published) conventional MD simulations with individual lengths of up to 1 ms. With two proteins, BPTI and ubiquitin, we evaluated the efficiency of sampling of conformational states near the native state, and for the third, the villin headpiece, we examined the rate of folding and unfolding. Our comparisons demonstrate that simulated tempering can consistently achieve a substantial sampling speedup of an order of magnitude or more relative to conventional MD.

A tool for simulating parallel branch-and-bound methods

NASA Astrophysics Data System (ADS)

Golubeva, Yana; Orlov, Yury; Posypkin, Mikhail

2016-01-01

The Branch-and-Bound method is known as one of the most powerful but very resource consuming global optimization methods. Parallel and distributed computing can efficiently cope with this issue. The major difficulty in parallel B&B method is the need for dynamic load redistribution. Therefore design and study of load balancing algorithms is a separate and very important research topic. This paper presents a tool for simulating parallel Branchand-Bound method. The simulator allows one to run load balancing algorithms with various numbers of processors, sizes of the search tree, the characteristics of the supercomputer's interconnect thereby fostering deep study of load distribution strategies. The process of resolution of the optimization problem by B&B method is replaced by a stochastic branching process. Data exchanges are modeled using the concept of logical time. The user friendly graphical interface to the simulator provides efficient visualization and convenient performance analysis.

On time discretizations for the simulation of the batch settling-compression process in one dimension.

PubMed

Bürger, Raimund; Diehl, Stefan; Mejías, Camilo

2016-01-01

The main purpose of the recently introduced Bürger-Diehl simulation model for secondary settling tanks was to resolve spatial discretization problems when both hindered settling and the phenomena of compression and dispersion are included. Straightforward time integration unfortunately means long computational times. The next step in the development is to introduce and investigate time-integration methods for more efficient simulations, but where other aspects such as implementation complexity and robustness are equally considered. This is done for batch settling simulations. The key findings are partly a new time-discretization method and partly its comparison with other specially tailored and standard methods. Several advantages and disadvantages for each method are given. One conclusion is that the new linearly implicit method is easier to implement than another one (semi-implicit method), but less efficient based on two types of batch sedimentation tests.

Efficient scatter model for simulation of ultrasound images from computed tomography data

NASA Astrophysics Data System (ADS)

D'Amato, J. P.; Lo Vercio, L.; Rubi, P.; Fernandez Vera, E.; Barbuzza, R.; Del Fresno, M.; Larrabide, I.

2015-12-01

Background and motivation: Real-time ultrasound simulation refers to the process of computationally creating fully synthetic ultrasound images instantly. Due to the high value of specialized low cost training for healthcare professionals, there is a growing interest in the use of this technology and the development of high fidelity systems that simulate the acquisitions of echographic images. The objective is to create an efficient and reproducible simulator that can run either on notebooks or desktops using low cost devices. Materials and methods: We present an interactive ultrasound simulator based on CT data. This simulator is based on ray-casting and provides real-time interaction capabilities. The simulation of scattering that is coherent with the transducer position in real time is also introduced. Such noise is produced using a simplified model of multiplicative noise and convolution with point spread functions (PSF) tailored for this purpose. Results: The computational efficiency of scattering maps generation was revised with an improved performance. This allowed a more efficient simulation of coherent scattering in the synthetic echographic images while providing highly realistic result. We describe some quality and performance metrics to validate these results, where a performance of up to 55fps was achieved. Conclusion: The proposed technique for real-time scattering modeling provides realistic yet computationally efficient scatter distributions. The error between the original image and the simulated scattering image was compared for the proposed method and the state-of-the-art, showing negligible differences in its distribution.

Enhanced sampling simulations to construct free-energy landscape of protein-partner substrate interaction.

PubMed

Ikebe, Jinzen; Umezawa, Koji; Higo, Junichi

2016-03-01

Molecular dynamics (MD) simulations using all-atom and explicit solvent models provide valuable information on the detailed behavior of protein-partner substrate binding at the atomic level. As the power of computational resources increase, MD simulations are being used more widely and easily. However, it is still difficult to investigate the thermodynamic properties of protein-partner substrate binding and protein folding with conventional MD simulations. Enhanced sampling methods have been developed to sample conformations that reflect equilibrium conditions in a more efficient manner than conventional MD simulations, thereby allowing the construction of accurate free-energy landscapes. In this review, we discuss these enhanced sampling methods using a series of case-by-case examples. In particular, we review enhanced sampling methods conforming to trivial trajectory parallelization, virtual-system coupled multicanonical MD, and adaptive lambda square dynamics. These methods have been recently developed based on the existing method of multicanonical MD simulation. Their applications are reviewed with an emphasis on describing their practical implementation. In our concluding remarks we explore extensions of the enhanced sampling methods that may allow for even more efficient sampling.

Self-learning Monte Carlo method

DOE PAGES

Liu, Junwei; Qi, Yang; Meng, Zi Yang; ...

2017-01-04

Monte Carlo simulation is an unbiased numerical tool for studying classical and quantum many-body systems. One of its bottlenecks is the lack of a general and efficient update algorithm for large size systems close to the phase transition, for which local updates perform badly. In this Rapid Communication, we propose a general-purpose Monte Carlo method, dubbed self-learning Monte Carlo (SLMC), in which an efficient update algorithm is first learned from the training data generated in trial simulations and then used to speed up the actual simulation. Lastly, we demonstrate the efficiency of SLMC in a spin model at the phasemore » transition point, achieving a 10–20 times speedup.« less

Modeling framework for representing long-term effectiveness of best management practices in addressing hydrology and water quality problems: Framework development and demonstration using a Bayesian method

NASA Astrophysics Data System (ADS)

Liu, Yaoze; Engel, Bernard A.; Flanagan, Dennis C.; Gitau, Margaret W.; McMillan, Sara K.; Chaubey, Indrajeet; Singh, Shweta

2018-05-01

Best management practices (BMPs) are popular approaches used to improve hydrology and water quality. Uncertainties in BMP effectiveness over time may result in overestimating long-term efficiency in watershed planning strategies. To represent varying long-term BMP effectiveness in hydrologic/water quality models, a high level and forward-looking modeling framework was developed. The components in the framework consist of establishment period efficiency, starting efficiency, efficiency for each storm event, efficiency between maintenance, and efficiency over the life cycle. Combined, they represent long-term efficiency for a specific type of practice and specific environmental concern (runoff/pollutant). An approach for possible implementation of the framework was discussed. The long-term impacts of grass buffer strips (agricultural BMP) and bioretention systems (urban BMP) in reducing total phosphorus were simulated to demonstrate the framework. Data gaps were captured in estimating the long-term performance of the BMPs. A Bayesian method was used to match the simulated distribution of long-term BMP efficiencies with the observed distribution with the assumption that the observed data represented long-term BMP efficiencies. The simulated distribution matched the observed distribution well with only small total predictive uncertainties. With additional data, the same method can be used to further improve the simulation results. The modeling framework and results of this study, which can be adopted in hydrologic/water quality models to better represent long-term BMP effectiveness, can help improve decision support systems for creating long-term stormwater management strategies for watershed management projects.

Post-hoc simulation study to adopt a computerized adaptive testing (CAT) for a Korean Medical License Examination.

PubMed

Seo, Dong Gi; Choi, Jeongwook

2018-05-17

Computerized adaptive testing (CAT) has been adopted in license examinations due to a test efficiency and accuracy. Many research about CAT have been published to prove the efficiency and accuracy of measurement. This simulation study investigated scoring method and item selection methods to implement CAT in Korean medical license examination (KMLE). This study used post-hoc (real data) simulation design. The item bank used in this study was designed with all items in a 2017 KMLE. All CAT algorithms for this study were implemented by a 'catR' package in R program. In terms of accuracy, Rasch and 2parametric logistic (PL) model performed better than 3PL model. Modal a Posteriori (MAP) or Expected a Posterior (EAP) provided more accurate estimates than MLE and WLE. Furthermore Maximum posterior weighted information (MPWI) or Minimum expected posterior variance (MEPV) performed better than other item selection methods. In terms of efficiency, Rasch model was recommended to reduce test length. Simulation study should be performed under varied test conditions before adopting a live CAT. Based on a simulation study, specific scoring and item selection methods should be predetermined before implementing a live CAT.

Determination of efficiency of an aged HPGe detector for gaseous sources by self absorption correction and point source methods

NASA Astrophysics Data System (ADS)

Sarangapani, R.; Jose, M. T.; Srinivasan, T. K.; Venkatraman, B.

2017-07-01

Methods for the determination of efficiency of an aged high purity germanium (HPGe) detector for gaseous sources have been presented in the paper. X-ray radiography of the detector has been performed to get detector dimensions for computational purposes. The dead layer thickness of HPGe detector has been ascertained from experiments and Monte Carlo computations. Experimental work with standard point and liquid sources in several cylindrical geometries has been undertaken for obtaining energy dependant efficiency. Monte Carlo simulations have been performed for computing efficiencies for point, liquid and gaseous sources. Self absorption correction factors have been obtained using mathematical equations for volume sources and MCNP simulations. Self-absorption correction and point source methods have been used to estimate the efficiency for gaseous sources. The efficiencies determined from the present work have been used to estimate activity of cover gas sample of a fast reactor.

Efficiency of reactant site sampling in network-free simulation of rule-based models for biochemical systems

PubMed Central

Yang, Jin; Hlavacek, William S.

2011-01-01

Rule-based models, which are typically formulated to represent cell signaling systems, can now be simulated via various network-free simulation methods. In a network-free method, reaction rates are calculated for rules that characterize molecular interactions, and these rule rates, which each correspond to the cumulative rate of all reactions implied by a rule, are used to perform a stochastic simulation of reaction kinetics. Network-free methods, which can be viewed as generalizations of Gillespie’s method, are so named because these methods do not require that a list of individual reactions implied by a set of rules be explicitly generated, which is a requirement of other methods for simulating rule-based models. This requirement is impractical for rule sets that imply large reaction networks (i.e., long lists of individual reactions), as reaction network generation is expensive. Here, we compare the network-free simulation methods implemented in RuleMonkey and NFsim, general-purpose software tools for simulating rule-based models encoded in the BioNetGen language. The method implemented in NFsim uses rejection sampling to correct overestimates of rule rates, which introduces null events (i.e., time steps that do not change the state of the system being simulated). The method implemented in RuleMonkey uses iterative updates to track rule rates exactly, which avoids null events. To ensure a fair comparison of the two methods, we developed implementations of the rejection and rejection-free methods specific to a particular class of kinetic models for multivalent ligand-receptor interactions. These implementations were written with the intention of making them as much alike as possible, minimizing the contribution of irrelevant coding differences to efficiency differences. Simulation results show that performance of the rejection method is equal to or better than that of the rejection-free method over wide parameter ranges. However, when parameter values are such that ligand-induced aggregation of receptors yields a large connected receptor cluster, the rejection-free method is more efficient. PMID:21832806

A Spiking Neural Simulator Integrating Event-Driven and Time-Driven Computation Schemes Using Parallel CPU-GPU Co-Processing: A Case Study.

PubMed

Naveros, Francisco; Luque, Niceto R; Garrido, Jesús A; Carrillo, Richard R; Anguita, Mancia; Ros, Eduardo

2015-07-01

Time-driven simulation methods in traditional CPU architectures perform well and precisely when simulating small-scale spiking neural networks. Nevertheless, they still have drawbacks when simulating large-scale systems. Conversely, event-driven simulation methods in CPUs and time-driven simulation methods in graphic processing units (GPUs) can outperform CPU time-driven methods under certain conditions. With this performance improvement in mind, we have developed an event-and-time-driven spiking neural network simulator suitable for a hybrid CPU-GPU platform. Our neural simulator is able to efficiently simulate bio-inspired spiking neural networks consisting of different neural models, which can be distributed heterogeneously in both small layers and large layers or subsystems. For the sake of efficiency, the low-activity parts of the neural network can be simulated in CPU using event-driven methods while the high-activity subsystems can be simulated in either CPU (a few neurons) or GPU (thousands or millions of neurons) using time-driven methods. In this brief, we have undertaken a comparative study of these different simulation methods. For benchmarking the different simulation methods and platforms, we have used a cerebellar-inspired neural-network model consisting of a very dense granular layer and a Purkinje layer with a smaller number of cells (according to biological ratios). Thus, this cerebellar-like network includes a dense diverging neural layer (increasing the dimensionality of its internal representation and sparse coding) and a converging neural layer (integration) similar to many other biologically inspired and also artificial neural networks.

Molecular dynamics simulations of biological membranes and membrane proteins using enhanced conformational sampling algorithms☆

PubMed Central

Mori, Takaharu; Miyashita, Naoyuki; Im, Wonpil; Feig, Michael; Sugita, Yuji

2016-01-01

This paper reviews various enhanced conformational sampling methods and explicit/implicit solvent/membrane models, as well as their recent applications to the exploration of the structure and dynamics of membranes and membrane proteins. Molecular dynamics simulations have become an essential tool to investigate biological problems, and their success relies on proper molecular models together with efficient conformational sampling methods. The implicit representation of solvent/membrane environments is reasonable approximation to the explicit all-atom models, considering the balance between computational cost and simulation accuracy. Implicit models can be easily combined with replica-exchange molecular dynamics methods to explore a wider conformational space of a protein. Other molecular models and enhanced conformational sampling methods are also briefly discussed. As application examples, we introduce recent simulation studies of glycophorin A, phospholamban, amyloid precursor protein, and mixed lipid bilayers and discuss the accuracy and efficiency of each simulation model and method. This article is part of a Special Issue entitled: Membrane Proteins. Guest Editors: J.C. Gumbart and Sergei Noskov. PMID:26766517

Incorporating extrinsic noise into the stochastic simulation of biochemical reactions: A comparison of approaches

NASA Astrophysics Data System (ADS)

Thanh, Vo Hong; Marchetti, Luca; Reali, Federico; Priami, Corrado

2018-02-01

The stochastic simulation algorithm (SSA) has been widely used for simulating biochemical reaction networks. SSA is able to capture the inherently intrinsic noise of the biological system, which is due to the discreteness of species population and to the randomness of their reciprocal interactions. However, SSA does not consider other sources of heterogeneity in biochemical reaction systems, which are referred to as extrinsic noise. Here, we extend two simulation approaches, namely, the integration-based method and the rejection-based method, to take extrinsic noise into account by allowing the reaction propensities to vary in time and state dependent manner. For both methods, new efficient implementations are introduced and their efficiency and applicability to biological models are investigated. Our numerical results suggest that the rejection-based method performs better than the integration-based method when the extrinsic noise is considered.

Direct Harmonic Linear Navier-Stokes Methods for Efficient Simulation of Wave Packets

NASA Technical Reports Server (NTRS)

Streett, C. L.

1998-01-01

Wave packets produced by localized disturbances play an important role in transition in three-dimensional boundary layers, such as that on a swept wing. Starting with the receptivity process, we show the effects of wave-space energy distribution on the development of packets and other three-dimensional disturbance patterns. Nonlinearity in the receptivity process is specifically addressed, including demonstration of an effect which can enhance receptivity of traveling crossflow disturbances. An efficient spatial numerical simulation method is allowing most of the simulations presented to be carried out on a workstation.

Adaptive multiple super fast simulated annealing for stochastic microstructure reconstruction

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

Ryu, Seun; Lin, Guang; Sun, Xin

2013-01-01

Fast image reconstruction from statistical information is critical in image fusion from multimodality chemical imaging instrumentation to create high resolution image with large domain. Stochastic methods have been used widely in image reconstruction from two point correlation function. The main challenge is to increase the efficiency of reconstruction. A novel simulated annealing method is proposed for fast solution of image reconstruction. Combining the advantage of very fast cooling schedules, dynamic adaption and parallelization, the new simulation annealing algorithm increases the efficiencies by several orders of magnitude, making the large domain image fusion feasible.

Accelerated weight histogram method for exploring free energy landscapes

NASA Astrophysics Data System (ADS)

Lindahl, V.; Lidmar, J.; Hess, B.

2014-07-01

Calculating free energies is an important and notoriously difficult task for molecular simulations. The rapid increase in computational power has made it possible to probe increasingly complex systems, yet extracting accurate free energies from these simulations remains a major challenge. Fully exploring the free energy landscape of, say, a biological macromolecule typically requires sampling large conformational changes and slow transitions. Often, the only feasible way to study such a system is to simulate it using an enhanced sampling method. The accelerated weight histogram (AWH) method is a new, efficient extended ensemble sampling technique which adaptively biases the simulation to promote exploration of the free energy landscape. The AWH method uses a probability weight histogram which allows for efficient free energy updates and results in an easy discretization procedure. A major advantage of the method is its general formulation, making it a powerful platform for developing further extensions and analyzing its relation to already existing methods. Here, we demonstrate its efficiency and general applicability by calculating the potential of mean force along a reaction coordinate for both a single dimension and multiple dimensions. We make use of a non-uniform, free energy dependent target distribution in reaction coordinate space so that computational efforts are not wasted on physically irrelevant regions. We present numerical results for molecular dynamics simulations of lithium acetate in solution and chignolin, a 10-residue long peptide that folds into a β-hairpin. We further present practical guidelines for setting up and running an AWH simulation.

Accelerated weight histogram method for exploring free energy landscapes.

PubMed

Lindahl, V; Lidmar, J; Hess, B

2014-07-28

Calculating free energies is an important and notoriously difficult task for molecular simulations. The rapid increase in computational power has made it possible to probe increasingly complex systems, yet extracting accurate free energies from these simulations remains a major challenge. Fully exploring the free energy landscape of, say, a biological macromolecule typically requires sampling large conformational changes and slow transitions. Often, the only feasible way to study such a system is to simulate it using an enhanced sampling method. The accelerated weight histogram (AWH) method is a new, efficient extended ensemble sampling technique which adaptively biases the simulation to promote exploration of the free energy landscape. The AWH method uses a probability weight histogram which allows for efficient free energy updates and results in an easy discretization procedure. A major advantage of the method is its general formulation, making it a powerful platform for developing further extensions and analyzing its relation to already existing methods. Here, we demonstrate its efficiency and general applicability by calculating the potential of mean force along a reaction coordinate for both a single dimension and multiple dimensions. We make use of a non-uniform, free energy dependent target distribution in reaction coordinate space so that computational efforts are not wasted on physically irrelevant regions. We present numerical results for molecular dynamics simulations of lithium acetate in solution and chignolin, a 10-residue long peptide that folds into a β-hairpin. We further present practical guidelines for setting up and running an AWH simulation.

Verification of recursive probabilistic integration (RPI) method for fatigue life management using non-destructive inspections

NASA Astrophysics Data System (ADS)

Chen, Tzikang J.; Shiao, Michael

2016-04-01

This paper verified a generic and efficient assessment concept for probabilistic fatigue life management. The concept is developed based on an integration of damage tolerance methodology, simulations methods1, 2, and a probabilistic algorithm RPI (recursive probability integration)3-9 considering maintenance for damage tolerance and risk-based fatigue life management. RPI is an efficient semi-analytical probabilistic method for risk assessment subjected to various uncertainties such as the variability in material properties including crack growth rate, initial flaw size, repair quality, random process modeling of flight loads for failure analysis, and inspection reliability represented by probability of detection (POD). In addition, unlike traditional Monte Carlo simulations (MCS) which requires a rerun of MCS when maintenance plan is changed, RPI can repeatedly use a small set of baseline random crack growth histories excluding maintenance related parameters from a single MCS for various maintenance plans. In order to fully appreciate the RPI method, a verification procedure was performed. In this study, MC simulations in the orders of several hundred billions were conducted for various flight conditions, material properties, and inspection scheduling, POD and repair/replacement strategies. Since the MC simulations are time-consuming methods, the simulations were conducted parallelly on DoD High Performance Computers (HPC) using a specialized random number generator for parallel computing. The study has shown that RPI method is several orders of magnitude more efficient than traditional Monte Carlo simulations.

Parallel scalability and efficiency of vortex particle method for aeroelasticity analysis of bluff bodies

NASA Astrophysics Data System (ADS)

Tolba, Khaled Ibrahim; Morgenthal, Guido

2018-01-01

This paper presents an analysis of the scalability and efficiency of a simulation framework based on the vortex particle method. The code is applied for the numerical aerodynamic analysis of line-like structures. The numerical code runs on multicore CPU and GPU architectures using OpenCL framework. The focus of this paper is the analysis of the parallel efficiency and scalability of the method being applied to an engineering test case, specifically the aeroelastic response of a long-span bridge girder at the construction stage. The target is to assess the optimal configuration and the required computer architecture, such that it becomes feasible to efficiently utilise the method within the computational resources available for a regular engineering office. The simulations and the scalability analysis are performed on a regular gaming type computer.

Toward textbook multigrid efficiency for fully implicit resistive magnetohydrodynamics

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

Adams, Mark F.; Samtaney, Ravi, E-mail: samtaney@pppl.go; Brandt, Achi

2010-09-01

Multigrid methods can solve some classes of elliptic and parabolic equations to accuracy below the truncation error with a work-cost equivalent to a few residual calculations - so-called 'textbook' multigrid efficiency. We investigate methods to solve the system of equations that arise in time dependent magnetohydrodynamics (MHD) simulations with textbook multigrid efficiency. We apply multigrid techniques such as geometric interpolation, full approximate storage, Gauss-Seidel smoothers, and defect correction for fully implicit, nonlinear, second-order finite volume discretizations of MHD. We apply these methods to a standard resistive MHD benchmark problem, the GEM reconnection problem, and add a strong magnetic guide field,more » which is a critical characteristic of magnetically confined fusion plasmas. We show that our multigrid methods can achieve near textbook efficiency on fully implicit resistive MHD simulations.« less

Toward textbook multigrid efficiency for fully implicit resistive magnetohydrodynamics

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

Adams, Mark F.; Samtaney, Ravi; Brandt, Achi

2010-09-01

Multigrid methods can solve some classes of elliptic and parabolic equations to accuracy below the truncation error with a work-cost equivalent to a few residual calculations – so-called ‘‘textbook” multigrid efficiency. We investigate methods to solve the system of equations that arise in time dependent magnetohydrodynamics (MHD) simulations with textbook multigrid efficiency. We apply multigrid techniques such as geometric interpolation, full approximate storage, Gauss–Seidel smoothers, and defect correction for fully implicit, nonlinear, second-order finite volume discretizations of MHD. We apply these methods to a standard resistive MHD benchmark problem, the GEM reconnection problem, and add a strong magnetic guide field,more » which is a critical characteristic of magnetically confined fusion plasmas. We show that our multigrid methods can achieve near textbook efficiency on fully implicit resistive MHD simulations.« less

Toward textbook multigrid efficiency for fully implicit resistive magnetohydrodynamics

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

Adams, Mark F.; Samtaney, Ravi; Brandt, Achi

2013-12-14

Multigrid methods can solve some classes of elliptic and parabolic equations to accuracy below the truncation error with a work-cost equivalent to a few residual calculations – so-called “textbook” multigrid efficiency. We investigate methods to solve the system of equations that arise in time dependent magnetohydrodynamics (MHD) simulations with textbook multigrid efficiency. We apply multigrid techniques such as geometric interpolation, full approximate storage, Gauss-Seidel smoothers, and defect correction for fully implicit, nonlinear, second-order finite volume discretizations of MHD. We apply these methods to a standard resistive MHD benchmark problem, the GEM reconnection problem, and add a strong magnetic guide field,more » which is a critical characteristic of magnetically confined fusion plasmas. We show that our multigrid methods can achieve near textbook efficiency on fully implicit resistive MHD simulations.« less

Multiscale Methods for Accurate, Efficient, and Scale-Aware Models of the Earth System

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

Goldhaber, Steve; Holland, Marika

The major goal of this project was to contribute improvements to the infrastructure of an Earth System Model in order to support research in the Multiscale Methods for Accurate, Efficient, and Scale-Aware models of the Earth System project. In support of this, the NCAR team accomplished two main tasks: improving input/output performance of the model and improving atmospheric model simulation quality. Improvement of the performance and scalability of data input and diagnostic output within the model required a new infrastructure which can efficiently handle the unstructured grids common in multiscale simulations. This allows for a more computationally efficient model, enablingmore » more years of Earth System simulation. The quality of the model simulations was improved by reducing grid-point noise in the spectral element version of the Community Atmosphere Model (CAM-SE). This was achieved by running the physics of the model using grid-cell data on a finite-volume grid.« less

Molecular dynamics simulations using temperature-enhanced essential dynamics replica exchange.

PubMed

Kubitzki, Marcus B; de Groot, Bert L

2007-06-15

Today's standard molecular dynamics simulations of moderately sized biomolecular systems at full atomic resolution are typically limited to the nanosecond timescale and therefore suffer from limited conformational sampling. Efficient ensemble-preserving algorithms like replica exchange (REX) may alleviate this problem somewhat but are still computationally prohibitive due to the large number of degrees of freedom involved. Aiming at increased sampling efficiency, we present a novel simulation method combining the ideas of essential dynamics and REX. Unlike standard REX, in each replica only a selection of essential collective modes of a subsystem of interest (essential subspace) is coupled to a higher temperature, with the remainder of the system staying at a reference temperature, T(0). This selective excitation along with the replica framework permits efficient approximate ensemble-preserving conformational sampling and allows much larger temperature differences between replicas, thereby considerably enhancing sampling efficiency. Ensemble properties and sampling performance of the method are discussed using dialanine and guanylin test systems, with multi-microsecond molecular dynamics simulations of these test systems serving as references.

An efficient 3-D eddy-current solver using an independent impedance method for transcranial magnetic stimulation.

PubMed

De Geeter, Nele; Crevecoeur, Guillaume; Dupre, Luc

2011-02-01

In many important bioelectromagnetic problem settings, eddy-current simulations are required. Examples are the reduction of eddy-current artifacts in magnetic resonance imaging and techniques, whereby the eddy currents interact with the biological system, like the alteration of the neurophysiology due to transcranial magnetic stimulation (TMS). TMS has become an important tool for the diagnosis and treatment of neurological diseases and psychiatric disorders. A widely applied method for simulating the eddy currents is the impedance method (IM). However, this method has to contend with an ill conditioned problem and consequently a long convergence time. When dealing with optimal design problems and sensitivity control, the convergence rate becomes even more crucial since the eddy-current solver needs to be evaluated in an iterative loop. Therefore, we introduce an independent IM (IIM), which improves the conditionality and speeds up the numerical convergence. This paper shows how IIM is based on IM and what are the advantages. Moreover, the method is applied to the efficient simulation of TMS. The proposed IIM achieves superior convergence properties with high time efficiency, compared to the traditional IM and is therefore a useful tool for accurate and fast TMS simulations.

Analysis of mixed model in gear transmission based on ADAMS

NASA Astrophysics Data System (ADS)

Li, Xiufeng; Wang, Yabin

2012-09-01

The traditional method of mechanical gear driving simulation includes gear pair method and solid to solid contact method. The former has higher solving efficiency but lower results accuracy; the latter usually obtains higher precision of results while the calculation process is complex, also it is not easy to converge. Currently, most of the researches are focused on the description of geometric models and the definition of boundary conditions. However, none of them can solve the problems fundamentally. To improve the simulation efficiency while ensure the results with high accuracy, a mixed model method which uses gear tooth profiles to take the place of the solid gear to simulate gear movement is presented under these circumstances. In the process of modeling, build the solid models of the mechanism in the SolidWorks firstly; Then collect the point coordinates of outline curves of the gear using SolidWorks API and create fit curves in Adams based on the point coordinates; Next, adjust the position of those fitting curves according to the position of the contact area; Finally, define the loading conditions, boundary conditions and simulation parameters. The method provides gear shape information by tooth profile curves; simulates the mesh process through tooth profile curve to curve contact and offer mass as well as inertia data via solid gear models. This simulation process combines the two models to complete the gear driving analysis. In order to verify the validity of the method presented, both theoretical derivation and numerical simulation on a runaway escapement are conducted. The results show that the computational efficiency of the mixed model method is 1.4 times over the traditional method which contains solid to solid contact. Meanwhile, the simulation results are more closely to theoretical calculations. Consequently, mixed model method has a high application value regarding to the study of the dynamics of gear mechanism.

Numerical and Experimental Investigation on a Thermo-Photovoltaic Module for Higher Efficiency Energy Generation

NASA Astrophysics Data System (ADS)

Karami-Lakeh, Hossein; Hosseini-Abardeh, Reza; Kaatuzian, Hassan

2017-05-01

One major problem of solar cells is the decrease in efficiency due to an increase in temperature when operating under constant irradiation of solar energy. The combination of solar cell and a thermoelectric generator is one of the methods proposed to solve this problem. In this paper, the performance of thermo-photovoltaic system is studied experimentally as well as through numerical simulation. In the experimental part, design, manufacture and test of a novel thermo-photovoltaic system assembly are presented. Results of the assembled system showed that with reduction of one degree (Centigrade) in the temperature of solar cell under investigation, and about 0.2 % increase in the efficiency will be obtained in comparison with given efficiency at that specified temperature. The solar cell in a hybrid-assembled system under two cooling conditions (air cooling and water cooling) obtained an efficiency of 8 % and 9.5 %, respectively, while the efficiency of a single cell under the same radiation condition was 6 %. In numerical simulation part, photo-thermoelectric performance of system was analyzed. Two methods for evaluation of thermoelectric performance were used: average properties and finite element method. Results of simulation also demonstrate an increase in solar cell efficiency in the combined system in comparison with that of the single cell configuration.

Front panel engineering with CAD simulation tool

NASA Astrophysics Data System (ADS)

Delacour, Jacques; Ungar, Serge; Mathieu, Gilles; Hasna, Guenther; Martinez, Pascal; Roche, Jean-Christophe

1999-04-01

THe progress made recently in display technology covers many fields of application. The specification of radiance, colorimetry and lighting efficiency creates some new challenges for designers. Photometric design is limited by the capability of correctly predicting the result of a lighting system, to save on the costs and time taken to build multiple prototypes or bread board benches. The second step of the research carried out by company OPTIS is to propose an optimization method to be applied to the lighting system, developed in the software SPEOS. The main features of the tool requires include the CAD interface, to enable fast and efficient transfer between mechanical and light design software, the source modeling, the light transfer model and an optimization tool. The CAD interface is mainly a prototype of transfer, which is not the subjects here. Photometric simulation is efficiently achieved by using the measured source encoding and a simulation by the Monte Carlo method. Today, the advantages and the limitations of the Monte Carlo method are well known. The noise reduction requires a long calculation time, which increases with the complexity of the display panel. A successful optimization is difficult to achieve, due to the long calculation time required for each optimization pass including a Monte Carlo simulation. The problem was initially defined as an engineering method of study. The experience shows that good understanding and mastering of the phenomenon of light transfer is limited by the complexity of non sequential propagation. The engineer must call for the help of a simulation and optimization tool. The main point needed to be able to perform an efficient optimization is a quick method for simulating light transfer. Much work has been done in this area and some interesting results can be observed. It must be said that the Monte Carlo method wastes time calculating some results and information which are not required for the needs of the simulation. Low efficiency transfer system cost a lot of lost time. More generally, the light transfer simulation can be treated efficiently when the integrated result is composed of elementary sub results that include quick analytical calculated intersections. The first axis of research appear. The quick integration research and the quick calculation of geometric intersections. The first axis of research brings some general solutions also valid for multi-reflection systems. The second axis requires some deep thinking on the intersection calculation. An interesting way is the subdivision of space in VOXELS. This is an adapted method of 3D division of space according to the objects and their location. An experimental software has been developed to provide a validation of the method. The gain is particularly high in complex systems. An important reduction in the calculation time has been achieved.

Deterministic absorbed dose estimation in computed tomography using a discrete ordinates method

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

Norris, Edward T.; Liu, Xin, E-mail: xinliu@mst.edu; Hsieh, Jiang

Purpose: Organ dose estimation for a patient undergoing computed tomography (CT) scanning is very important. Although Monte Carlo methods are considered gold-standard in patient dose estimation, the computation time required is formidable for routine clinical calculations. Here, the authors instigate a deterministic method for estimating an absorbed dose more efficiently. Methods: Compared with current Monte Carlo methods, a more efficient approach to estimating the absorbed dose is to solve the linear Boltzmann equation numerically. In this study, an axial CT scan was modeled with a software package, Denovo, which solved the linear Boltzmann equation using the discrete ordinates method. Themore » CT scanning configuration included 16 x-ray source positions, beam collimators, flat filters, and bowtie filters. The phantom was the standard 32 cm CT dose index (CTDI) phantom. Four different Denovo simulations were performed with different simulation parameters, including the number of quadrature sets and the order of Legendre polynomial expansions. A Monte Carlo simulation was also performed for benchmarking the Denovo simulations. A quantitative comparison was made of the simulation results obtained by the Denovo and the Monte Carlo methods. Results: The difference in the simulation results of the discrete ordinates method and those of the Monte Carlo methods was found to be small, with a root-mean-square difference of around 2.4%. It was found that the discrete ordinates method, with a higher order of Legendre polynomial expansions, underestimated the absorbed dose near the center of the phantom (i.e., low dose region). Simulations of the quadrature set 8 and the first order of the Legendre polynomial expansions proved to be the most efficient computation method in the authors’ study. The single-thread computation time of the deterministic simulation of the quadrature set 8 and the first order of the Legendre polynomial expansions was 21 min on a personal computer. Conclusions: The simulation results showed that the deterministic method can be effectively used to estimate the absorbed dose in a CTDI phantom. The accuracy of the discrete ordinates method was close to that of a Monte Carlo simulation, and the primary benefit of the discrete ordinates method lies in its rapid computation speed. It is expected that further optimization of this method in routine clinical CT dose estimation will improve its accuracy and speed.« less

Discontinuous Galerkin Methods and High-Speed Turbulent Flows

NASA Astrophysics Data System (ADS)

Atak, Muhammed; Larsson, Johan; Munz, Claus-Dieter

2014-11-01

Discontinuous Galerkin methods gain increasing importance within the CFD community as they combine arbitrary high order of accuracy in complex geometries with parallel efficiency. Particularly the discontinuous Galerkin spectral element method (DGSEM) is a promising candidate for both the direct numerical simulation (DNS) and large eddy simulation (LES) of turbulent flows due to its excellent scaling attributes. In this talk, we present a DNS of a compressible turbulent boundary layer along a flat plate at a free-stream Mach number of M = 2.67 and assess the computational efficiency of the DGSEM at performing high-fidelity simulations of both transitional and turbulent boundary layers. We compare the accuracy of the results as well as the computational performance to results using a high order finite difference method.

Navier-Stokes and viscous-inviscid interaction

NASA Technical Reports Server (NTRS)

Steger, Joseph L.; Vandalsem, William R.

1989-01-01

Some considerations toward developing numerical procedures for simulating viscous compressible flows are discussed. Both Navier-Stokes and boundary layer field methods are considered. Because efficient viscous-inviscid interaction methods have been difficult to extend to complex 3-D flow simulations, Navier-Stokes procedures are more frequently being utilized even though they require considerably more work per grid point. It would seem a mistake, however, not to make use of the more efficient approximate methods in those regions in which they are clearly valid. Ideally, a general purpose compressible flow solver that can optionally take advantage of approximate solution methods would suffice, both to improve accuracy and efficiency. Some potentially useful steps toward this goal are described: a generalized 3-D boundary layer formulation and the fortified Navier-Stokes procedure.

Efficient three-dimensional resist profile-driven source mask optimization optical proximity correction based on Abbe-principal component analysis and Sylvester equation

NASA Astrophysics Data System (ADS)

Lin, Pei-Chun; Yu, Chun-Chang; Chen, Charlie Chung-Ping

2015-01-01

As one of the critical stages of a very large scale integration fabrication process, postexposure bake (PEB) plays a crucial role in determining the final three-dimensional (3-D) profiles and lessening the standing wave effects. However, the full 3-D chemically amplified resist simulation is not widely adopted during the postlayout optimization due to the long run-time and huge memory usage. An efficient simulation method is proposed to simulate the PEB while considering standing wave effects and resolution enhancement techniques, such as source mask optimization and subresolution assist features based on the Sylvester equation and Abbe-principal component analysis method. Simulation results show that our algorithm is 20× faster than the conventional Gaussian convolution method.

Probabilistic power flow using improved Monte Carlo simulation method with correlated wind sources

NASA Astrophysics Data System (ADS)

Bie, Pei; Zhang, Buhan; Li, Hang; Deng, Weisi; Wu, Jiasi

2017-01-01

Probabilistic Power Flow (PPF) is a very useful tool for power system steady-state analysis. However, the correlation among different random injection power (like wind power) brings great difficulties to calculate PPF. Monte Carlo simulation (MCS) and analytical methods are two commonly used methods to solve PPF. MCS has high accuracy but is very time consuming. Analytical method like cumulants method (CM) has high computing efficiency but the cumulants calculating is not convenient when wind power output does not obey any typical distribution, especially when correlated wind sources are considered. In this paper, an Improved Monte Carlo simulation method (IMCS) is proposed. The joint empirical distribution is applied to model different wind power output. This method combines the advantages of both MCS and analytical method. It not only has high computing efficiency, but also can provide solutions with enough accuracy, which is very suitable for on-line analysis.

A fast mass spring model solver for high-resolution elastic objects

NASA Astrophysics Data System (ADS)

Zheng, Mianlun; Yuan, Zhiyong; Zhu, Weixu; Zhang, Guian

2017-03-01

Real-time simulation of elastic objects is of great importance for computer graphics and virtual reality applications. The fast mass spring model solver can achieve visually realistic simulation in an efficient way. Unfortunately, this method suffers from resolution limitations and lack of mechanical realism for a surface geometry model, which greatly restricts its application. To tackle these problems, in this paper we propose a fast mass spring model solver for high-resolution elastic objects. First, we project the complex surface geometry model into a set of uniform grid cells as cages through *cages mean value coordinate method to reflect its internal structure and mechanics properties. Then, we replace the original Cholesky decomposition method in the fast mass spring model solver with a conjugate gradient method, which can make the fast mass spring model solver more efficient for detailed surface geometry models. Finally, we propose a graphics processing unit accelerated parallel algorithm for the conjugate gradient method. Experimental results show that our method can realize efficient deformation simulation of 3D elastic objects with visual reality and physical fidelity, which has a great potential for applications in computer animation.

Extending the Multi-level Method for the Simulation of Stochastic Biological Systems.

PubMed

Lester, Christopher; Baker, Ruth E; Giles, Michael B; Yates, Christian A

2016-08-01

The multi-level method for discrete-state systems, first introduced by Anderson and Higham (SIAM Multiscale Model Simul 10(1):146-179, 2012), is a highly efficient simulation technique that can be used to elucidate statistical characteristics of biochemical reaction networks. A single point estimator is produced in a cost-effective manner by combining a number of estimators of differing accuracy in a telescoping sum, and, as such, the method has the potential to revolutionise the field of stochastic simulation. In this paper, we present several refinements of the multi-level method which render it easier to understand and implement, and also more efficient. Given the substantial and complex nature of the multi-level method, the first part of this work reviews existing literature, with the aim of providing a practical guide to the use of the multi-level method. The second part provides the means for a deft implementation of the technique and concludes with a discussion of a number of open problems.

On Efficient Multigrid Methods for Materials Processing Flows with Small Particles

NASA Technical Reports Server (NTRS)

Thomas, James (Technical Monitor); Diskin, Boris; Harik, VasylMichael

2004-01-01

Multiscale modeling of materials requires simulations of multiple levels of structural hierarchy. The computational efficiency of numerical methods becomes a critical factor for simulating large physical systems with highly desperate length scales. Multigrid methods are known for their superior efficiency in representing/resolving different levels of physical details. The efficiency is achieved by employing interactively different discretizations on different scales (grids). To assist optimization of manufacturing conditions for materials processing with numerous particles (e.g., dispersion of particles, controlling flow viscosity and clusters), a new multigrid algorithm has been developed for a case of multiscale modeling of flows with small particles that have various length scales. The optimal efficiency of the algorithm is crucial for accurate predictions of the effect of processing conditions (e.g., pressure and velocity gradients) on the local flow fields that control the formation of various microstructures or clusters.

The analysis of transient noise of PCB P/G network based on PI/SI co-simulation

NASA Astrophysics Data System (ADS)

Haohang, Su

2018-02-01

With the frequency of the space camera become higher than before, the power noise of the imaging electronic system become the important factor. Much more power noise would disturb the transmissions signal, and even influence the image sharpness and system noise. "Target impedance method" is one of the traditional design method of P/G network (power and ground network), which is shorted of transient power noise analysis and often made "over design". In this paper, a new design method of P/G network is provided which simulated by PI/SI co-simulation. The transient power noise can be simulated and then applied in the design of noise reduction, thus effectively controlling the change of the noise in the P/G network. The method can efficiently control the number of adding decoupling capacitor, and is very efficient and feasible to keep the power integrity.

Accelerated simulation of stochastic particle removal processes in particle-resolved aerosol models

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

Curtis, J.H.; Michelotti, M.D.; Riemer, N.

2016-10-01

Stochastic particle-resolved methods have proven useful for simulating multi-dimensional systems such as composition-resolved aerosol size distributions. While particle-resolved methods have substantial benefits for highly detailed simulations, these techniques suffer from high computational cost, motivating efforts to improve their algorithmic efficiency. Here we formulate an algorithm for accelerating particle removal processes by aggregating particles of similar size into bins. We present the Binned Algorithm for particle removal processes and analyze its performance with application to the atmospherically relevant process of aerosol dry deposition. We show that the Binned Algorithm can dramatically improve the efficiency of particle removals, particularly for low removalmore » rates, and that computational cost is reduced without introducing additional error. In simulations of aerosol particle removal by dry deposition in atmospherically relevant conditions, we demonstrate about 50-times increase in algorithm efficiency.« less

Increasing the sampling efficiency of protein conformational transition using velocity-scaling optimized hybrid explicit/implicit solvent REMD simulation

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

Yu, Yuqi; Wang, Jinan; Shao, Qiang, E-mail: qshao@mail.shcnc.ac.cn, E-mail: Jiye.Shi@ucb.com, E-mail: wlzhu@mail.shcnc.ac.cn

2015-03-28

The application of temperature replica exchange molecular dynamics (REMD) simulation on protein motion is limited by its huge requirement of computational resource, particularly when explicit solvent model is implemented. In the previous study, we developed a velocity-scaling optimized hybrid explicit/implicit solvent REMD method with the hope to reduce the temperature (replica) number on the premise of maintaining high sampling efficiency. In this study, we utilized this method to characterize and energetically identify the conformational transition pathway of a protein model, the N-terminal domain of calmodulin. In comparison to the standard explicit solvent REMD simulation, the hybrid REMD is much lessmore » computationally expensive but, meanwhile, gives accurate evaluation of the structural and thermodynamic properties of the conformational transition which are in well agreement with the standard REMD simulation. Therefore, the hybrid REMD could highly increase the computational efficiency and thus expand the application of REMD simulation to larger-size protein systems.« less

A hybrid algorithm for parallel molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Mangiardi, Chris M.; Meyer, R.

2017-10-01

This article describes algorithms for the hybrid parallelization and SIMD vectorization of molecular dynamics simulations with short-range forces. The parallelization method combines domain decomposition with a thread-based parallelization approach. The goal of the work is to enable efficient simulations of very large (tens of millions of atoms) and inhomogeneous systems on many-core processors with hundreds or thousands of cores and SIMD units with large vector sizes. In order to test the efficiency of the method, simulations of a variety of configurations with up to 74 million atoms have been performed. Results are shown that were obtained on multi-core systems with Sandy Bridge and Haswell processors as well as systems with Xeon Phi many-core processors.

State-dependent biasing method for importance sampling in the weighted stochastic simulation algorithm.

PubMed

Roh, Min K; Gillespie, Dan T; Petzold, Linda R

2010-11-07

The weighted stochastic simulation algorithm (wSSA) was developed by Kuwahara and Mura [J. Chem. Phys. 129, 165101 (2008)] to efficiently estimate the probabilities of rare events in discrete stochastic systems. The wSSA uses importance sampling to enhance the statistical accuracy in the estimation of the probability of the rare event. The original algorithm biases the reaction selection step with a fixed importance sampling parameter. In this paper, we introduce a novel method where the biasing parameter is state-dependent. The new method features improved accuracy, efficiency, and robustness.

Free-energy analyses of a proton transfer reaction by simulated-tempering umbrella sampling and first-principles molecular dynamics simulations.

PubMed

Mori, Yoshiharu; Okamoto, Yuko

2013-02-01

A simulated tempering method, which is referred to as simulated-tempering umbrella sampling, for calculating the free energy of chemical reactions is proposed. First principles molecular dynamics simulations with this simulated tempering were performed to study the intramolecular proton transfer reaction of malonaldehyde in an aqueous solution. Conformational sampling in reaction coordinate space can be easily enhanced with this method, and the free energy along a reaction coordinate can be calculated accurately. Moreover, the simulated-tempering umbrella sampling provides trajectory data more efficiently than the conventional umbrella sampling method.

Molecular dynamics simulations of biological membranes and membrane proteins using enhanced conformational sampling algorithms.

PubMed

Mori, Takaharu; Miyashita, Naoyuki; Im, Wonpil; Feig, Michael; Sugita, Yuji

2016-07-01

This paper reviews various enhanced conformational sampling methods and explicit/implicit solvent/membrane models, as well as their recent applications to the exploration of the structure and dynamics of membranes and membrane proteins. Molecular dynamics simulations have become an essential tool to investigate biological problems, and their success relies on proper molecular models together with efficient conformational sampling methods. The implicit representation of solvent/membrane environments is reasonable approximation to the explicit all-atom models, considering the balance between computational cost and simulation accuracy. Implicit models can be easily combined with replica-exchange molecular dynamics methods to explore a wider conformational space of a protein. Other molecular models and enhanced conformational sampling methods are also briefly discussed. As application examples, we introduce recent simulation studies of glycophorin A, phospholamban, amyloid precursor protein, and mixed lipid bilayers and discuss the accuracy and efficiency of each simulation model and method. This article is part of a Special Issue entitled: Membrane Proteins edited by J.C. Gumbart and Sergei Noskov. Copyright © 2016 The Authors. Published by Elsevier B.V. All rights reserved.

High-speed extended-term time-domain simulation for online cascading analysis of power system

NASA Astrophysics Data System (ADS)

Fu, Chuan

A high-speed extended-term (HSET) time domain simulator (TDS), intended to become a part of an energy management system (EMS), has been newly developed for use in online extended-term dynamic cascading analysis of power systems. HSET-TDS includes the following attributes for providing situational awareness of high-consequence events: (i) online analysis, including n-1 and n-k events, (ii) ability to simulate both fast and slow dynamics for 1-3 hours in advance, (iii) inclusion of rigorous protection-system modeling, (iv) intelligence for corrective action ID, storage, and fast retrieval, and (v) high-speed execution. Very fast on-line computational capability is the most desired attribute of this simulator. Based on the process of solving algebraic differential equations describing the dynamics of power system, HSET-TDS seeks to develop computational efficiency at each of the following hierarchical levels, (i) hardware, (ii) strategies, (iii) integration methods, (iv) nonlinear solvers, and (v) linear solver libraries. This thesis first describes the Hammer-Hollingsworth 4 (HH4) implicit integration method. Like the trapezoidal rule, HH4 is symmetrically A-Stable but it possesses greater high-order precision (h4 ) than the trapezoidal rule. Such precision enables larger integration steps and therefore improves simulation efficiency for variable step size implementations. This thesis provides the underlying theory on which we advocate use of HH4 over other numerical integration methods for power system time-domain simulation. Second, motivated by the need to perform high speed extended-term time domain simulation (HSET-TDS) for on-line purposes, this thesis presents principles for designing numerical solvers of differential algebraic systems associated with power system time-domain simulation, including DAE construction strategies (Direct Solution Method), integration methods(HH4), nonlinear solvers(Very Dishonest Newton), and linear solvers(SuperLU). We have implemented a design appropriate for HSET-TDS, and we compare it to various solvers, including the commercial grade PSSE program, with respect to computational efficiency and accuracy, using as examples the New England 39 bus system, the expanded 8775 bus system, and PJM 13029 buses system. Third, we have explored a stiffness-decoupling method, intended to be part of parallel design of time domain simulation software for super computers. The stiffness-decoupling method is able to combine the advantages of implicit methods (A-stability) and explicit method(less computation). With the new stiffness detection method proposed herein, the stiffness can be captured. The expanded 975 buses system is used to test simulation efficiency. Finally, several parallel strategies for super computer deployment to simulate power system dynamics are proposed and compared. Design A partitions the task via scale with the stiffness decoupling method, waveform relaxation, and parallel linear solver. Design B partitions the task via the time axis using a highly precise integration method, the Kuntzmann-Butcher Method - order 8 (KB8). The strategy of partitioning events is designed to partition the whole simulation via the time axis through a simulated sequence of cascading events. For all strategies proposed, a strategy of partitioning cascading events is recommended, since the sub-tasks for each processor are totally independent, and therefore minimum communication time is needed.

Self-Learning Monte Carlo Method

NASA Astrophysics Data System (ADS)

Liu, Junwei; Qi, Yang; Meng, Zi Yang; Fu, Liang

Monte Carlo simulation is an unbiased numerical tool for studying classical and quantum many-body systems. One of its bottlenecks is the lack of general and efficient update algorithm for large size systems close to phase transition or with strong frustrations, for which local updates perform badly. In this work, we propose a new general-purpose Monte Carlo method, dubbed self-learning Monte Carlo (SLMC), in which an efficient update algorithm is first learned from the training data generated in trial simulations and then used to speed up the actual simulation. We demonstrate the efficiency of SLMC in a spin model at the phase transition point, achieving a 10-20 times speedup. This work is supported by the DOE Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award DE-SC0010526.

Tensor-product preconditioners for higher-order space-time discontinuous Galerkin methods

NASA Astrophysics Data System (ADS)

Diosady, Laslo T.; Murman, Scott M.

2017-02-01

A space-time discontinuous-Galerkin spectral-element discretization is presented for direct numerical simulation of the compressible Navier-Stokes equations. An efficient solution technique based on a matrix-free Newton-Krylov method is developed in order to overcome the stiffness associated with high solution order. The use of tensor-product basis functions is key to maintaining efficiency at high-order. Efficient preconditioning methods are presented which can take advantage of the tensor-product formulation. A diagonalized Alternating-Direction-Implicit (ADI) scheme is extended to the space-time discontinuous Galerkin discretization. A new preconditioner for the compressible Euler/Navier-Stokes equations based on the fast-diagonalization method is also presented. Numerical results demonstrate the effectiveness of these preconditioners for the direct numerical simulation of subsonic turbulent flows.

Tensor-Product Preconditioners for Higher-Order Space-Time Discontinuous Galerkin Methods

NASA Technical Reports Server (NTRS)

Diosady, Laslo T.; Murman, Scott M.

2016-01-01

space-time discontinuous-Galerkin spectral-element discretization is presented for direct numerical simulation of the compressible Navier-Stokes equat ions. An efficient solution technique based on a matrix-free Newton-Krylov method is developed in order to overcome the stiffness associated with high solution order. The use of tensor-product basis functions is key to maintaining efficiency at high order. Efficient preconditioning methods are presented which can take advantage of the tensor-product formulation. A diagonalized Alternating-Direction-Implicit (ADI) scheme is extended to the space-time discontinuous Galerkin discretization. A new preconditioner for the compressible Euler/Navier-Stokes equations based on the fast-diagonalization method is also presented. Numerical results demonstrate the effectiveness of these preconditioners for the direct numerical simulation of subsonic turbulent flows.

Efficient sampling over rough energy landscapes with high barriers: A combination of metadynamics with integrated tempering sampling.

PubMed

Yang, Y Isaac; Zhang, Jun; Che, Xing; Yang, Lijiang; Gao, Yi Qin

2016-03-07

In order to efficiently overcome high free energy barriers embedded in a complex energy landscape and calculate overall thermodynamics properties using molecular dynamics simulations, we developed and implemented a sampling strategy by combining the metadynamics with (selective) integrated tempering sampling (ITS/SITS) method. The dominant local minima on the potential energy surface (PES) are partially exalted by accumulating history-dependent potentials as in metadynamics, and the sampling over the entire PES is further enhanced by ITS/SITS. With this hybrid method, the simulated system can be rapidly driven across the dominant barrier along selected collective coordinates. Then, ITS/SITS ensures a fast convergence of the sampling over the entire PES and an efficient calculation of the overall thermodynamic properties of the simulation system. To test the accuracy and efficiency of this method, we first benchmarked this method in the calculation of ϕ - ψ distribution of alanine dipeptide in explicit solvent. We further applied it to examine the design of template molecules for aromatic meta-C-H activation in solutions and investigate solution conformations of the nonapeptide Bradykinin involving slow cis-trans isomerizations of three proline residues.

Efficient sampling over rough energy landscapes with high barriers: A combination of metadynamics with integrated tempering sampling

NASA Astrophysics Data System (ADS)

Yang, Y. Isaac; Zhang, Jun; Che, Xing; Yang, Lijiang; Gao, Yi Qin

2016-03-01

In order to efficiently overcome high free energy barriers embedded in a complex energy landscape and calculate overall thermodynamics properties using molecular dynamics simulations, we developed and implemented a sampling strategy by combining the metadynamics with (selective) integrated tempering sampling (ITS/SITS) method. The dominant local minima on the potential energy surface (PES) are partially exalted by accumulating history-dependent potentials as in metadynamics, and the sampling over the entire PES is further enhanced by ITS/SITS. With this hybrid method, the simulated system can be rapidly driven across the dominant barrier along selected collective coordinates. Then, ITS/SITS ensures a fast convergence of the sampling over the entire PES and an efficient calculation of the overall thermodynamic properties of the simulation system. To test the accuracy and efficiency of this method, we first benchmarked this method in the calculation of ϕ - ψ distribution of alanine dipeptide in explicit solvent. We further applied it to examine the design of template molecules for aromatic meta-C—H activation in solutions and investigate solution conformations of the nonapeptide Bradykinin involving slow cis-trans isomerizations of three proline residues.

Efficient sampling over rough energy landscapes with high barriers: A combination of metadynamics with integrated tempering sampling

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

Yang, Y. Isaac; Zhang, Jun; Che, Xing

2016-03-07

In order to efficiently overcome high free energy barriers embedded in a complex energy landscape and calculate overall thermodynamics properties using molecular dynamics simulations, we developed and implemented a sampling strategy by combining the metadynamics with (selective) integrated tempering sampling (ITS/SITS) method. The dominant local minima on the potential energy surface (PES) are partially exalted by accumulating history-dependent potentials as in metadynamics, and the sampling over the entire PES is further enhanced by ITS/SITS. With this hybrid method, the simulated system can be rapidly driven across the dominant barrier along selected collective coordinates. Then, ITS/SITS ensures a fast convergence ofmore » the sampling over the entire PES and an efficient calculation of the overall thermodynamic properties of the simulation system. To test the accuracy and efficiency of this method, we first benchmarked this method in the calculation of ϕ − ψ distribution of alanine dipeptide in explicit solvent. We further applied it to examine the design of template molecules for aromatic meta-C—H activation in solutions and investigate solution conformations of the nonapeptide Bradykinin involving slow cis-trans isomerizations of three proline residues.« less

A parallel overset-curvilinear-immersed boundary framework for simulating complex 3D incompressible flows

PubMed Central

Borazjani, Iman; Ge, Liang; Le, Trung; Sotiropoulos, Fotis

2013-01-01

We develop an overset-curvilinear immersed boundary (overset-CURVIB) method in a general non-inertial frame of reference to simulate a wide range of challenging biological flow problems. The method incorporates overset-curvilinear grids to efficiently handle multi-connected geometries and increase the resolution locally near immersed boundaries. Complex bodies undergoing arbitrarily large deformations may be embedded within the overset-curvilinear background grid and treated as sharp interfaces using the curvilinear immersed boundary (CURVIB) method (Ge and Sotiropoulos, Journal of Computational Physics, 2007). The incompressible flow equations are formulated in a general non-inertial frame of reference to enhance the overall versatility and efficiency of the numerical approach. Efficient search algorithms to identify areas requiring blanking, donor cells, and interpolation coefficients for constructing the boundary conditions at grid interfaces of the overset grid are developed and implemented using efficient parallel computing communication strategies to transfer information among sub-domains. The governing equations are discretized using a second-order accurate finite-volume approach and integrated in time via an efficient fractional-step method. Various strategies for ensuring globally conservative interpolation at grid interfaces suitable for incompressible flow fractional step methods are implemented and evaluated. The method is verified and validated against experimental data, and its capabilities are demonstrated by simulating the flow past multiple aquatic swimmers and the systolic flow in an anatomic left ventricle with a mechanical heart valve implanted in the aortic position. PMID:23833331

An efficient genome-wide association test for mixed binary and continuous phenotypes with applications to substance abuse research.

PubMed

Buu, Anne; Williams, L Keoki; Yang, James J

2018-03-01

We propose a new genome-wide association test for mixed binary and continuous phenotypes that uses an efficient numerical method to estimate the empirical distribution of the Fisher's combination statistic under the null hypothesis. Our simulation study shows that the proposed method controls the type I error rate and also maintains its power at the level of the permutation method. More importantly, the computational efficiency of the proposed method is much higher than the one of the permutation method. The simulation results also indicate that the power of the test increases when the genetic effect increases, the minor allele frequency increases, and the correlation between responses decreases. The statistical analysis on the database of the Study of Addiction: Genetics and Environment demonstrates that the proposed method combining multiple phenotypes can increase the power of identifying markers that may not be, otherwise, chosen using marginal tests.

Computationally efficient method for localizing the spiral rotor source using synthetic intracardiac electrograms during atrial fibrillation.

PubMed

Shariat, M H; Gazor, S; Redfearn, D

2015-08-01

Atrial fibrillation (AF), the most common sustained cardiac arrhythmia, is an extremely costly public health problem. Catheter-based ablation is a common minimally invasive procedure to treat AF. Contemporary mapping methods are highly dependent on the accuracy of anatomic localization of rotor sources within the atria. In this paper, using simulated atrial intracardiac electrograms (IEGMs) during AF, we propose a computationally efficient method for localizing the tip of the electrical rotor with an Archimedean/arithmetic spiral wavefront. The proposed method deploys the locations of electrodes of a catheter and their IEGMs activation times to estimate the unknown parameters of the spiral wavefront including its tip location. The proposed method is able to localize the spiral as soon as the wave hits three electrodes of the catheter. Our simulation results show that the method can efficiently localize the spiral wavefront that rotates either clockwise or counterclockwise.

Mesoscopic-microscopic spatial stochastic simulation with automatic system partitioning.

PubMed

Hellander, Stefan; Hellander, Andreas; Petzold, Linda

2017-12-21

The reaction-diffusion master equation (RDME) is a model that allows for efficient on-lattice simulation of spatially resolved stochastic chemical kinetics. Compared to off-lattice hard-sphere simulations with Brownian dynamics or Green's function reaction dynamics, the RDME can be orders of magnitude faster if the lattice spacing can be chosen coarse enough. However, strongly diffusion-controlled reactions mandate a very fine mesh resolution for acceptable accuracy. It is common that reactions in the same model differ in their degree of diffusion control and therefore require different degrees of mesh resolution. This renders mesoscopic simulation inefficient for systems with multiscale properties. Mesoscopic-microscopic hybrid methods address this problem by resolving the most challenging reactions with a microscale, off-lattice simulation. However, all methods to date require manual partitioning of a system, effectively limiting their usefulness as "black-box" simulation codes. In this paper, we propose a hybrid simulation algorithm with automatic system partitioning based on indirect a priori error estimates. We demonstrate the accuracy and efficiency of the method on models of diffusion-controlled networks in 3D.

Freud: a software suite for high-throughput simulation analysis

NASA Astrophysics Data System (ADS)

Harper, Eric; Spellings, Matthew; Anderson, Joshua; Glotzer, Sharon

Computer simulation is an indispensable tool for the study of a wide variety of systems. As simulations scale to fill petascale and exascale supercomputing clusters, so too does the size of the data produced, as well as the difficulty in analyzing these data. We present Freud, an analysis software suite for efficient analysis of simulation data. Freud makes no assumptions about the system being analyzed, allowing for general analysis methods to be applied to nearly any type of simulation. Freud includes standard analysis methods such as the radial distribution function, as well as new methods including the potential of mean force and torque and local crystal environment analysis. Freud combines a Python interface with fast, parallel C + + analysis routines to run efficiently on laptops, workstations, and supercomputing clusters. Data analysis on clusters reduces data transfer requirements, a prohibitive cost for petascale computing. Used in conjunction with simulation software, Freud allows for smart simulations that adapt to the current state of the system, enabling the study of phenomena such as nucleation and growth, intelligent investigation of phases and phase transitions, and determination of effective pair potentials.

Multi-fidelity stochastic collocation method for computation of statistical moments

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

Zhu, Xueyu, E-mail: xueyu-zhu@uiowa.edu; Linebarger, Erin M., E-mail: aerinline@sci.utah.edu; Xiu, Dongbin, E-mail: xiu.16@osu.edu

We present an efficient numerical algorithm to approximate the statistical moments of stochastic problems, in the presence of models with different fidelities. The method extends the multi-fidelity approximation method developed in . By combining the efficiency of low-fidelity models and the accuracy of high-fidelity models, our method exhibits fast convergence with a limited number of high-fidelity simulations. We establish an error bound of the method and present several numerical examples to demonstrate the efficiency and applicability of the multi-fidelity algorithm.

Simulation verification techniques study: Simulation performance validation techniques document. [for the space shuttle system

NASA Technical Reports Server (NTRS)

Duncan, L. M.; Reddell, J. P.; Schoonmaker, P. B.

1975-01-01

Techniques and support software for the efficient performance of simulation validation are discussed. Overall validation software structure, the performance of validation at various levels of simulation integration, guidelines for check case formulation, methods for real time acquisition and formatting of data from an all up operational simulator, and methods and criteria for comparison and evaluation of simulation data are included. Vehicle subsystems modules, module integration, special test requirements, and reference data formats are also described.

A Fourier-based total-field/scattered-field technique for three-dimensional broadband simulations of elastic targets near a water-sand interface.

PubMed

Shao, Yu; Wang, Shumin

2016-12-01

The numerical simulation of acoustic scattering from elastic objects near a water-sand interface is critical to underwater target identification. Frequency-domain methods are computationally expensive, especially for large-scale broadband problems. A numerical technique is proposed to enable the efficient use of finite-difference time-domain method for broadband simulations. By incorporating a total-field/scattered-field boundary, the simulation domain is restricted inside a tightly bounded region. The incident field is further synthesized by the Fourier transform for both subcritical and supercritical incidences. Finally, the scattered far field is computed using a half-space Green's function. Numerical examples are further provided to demonstrate the accuracy and efficiency of the proposed technique.

Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks.

PubMed

Shen, Lin; Wu, Jingheng; Yang, Weitao

2016-10-11

Molecular dynamics simulation with multiscale quantum mechanics/molecular mechanics (QM/MM) methods is a very powerful tool for understanding the mechanism of chemical and biological processes in solution or enzymes. However, its computational cost can be too high for many biochemical systems because of the large number of ab initio QM calculations. Semiempirical QM/MM simulations have much higher efficiency. Its accuracy can be improved with a correction to reach the ab initio QM/MM level. The computational cost on the ab initio calculation for the correction determines the efficiency. In this paper we developed a neural network method for QM/MM calculation as an extension of the neural-network representation reported by Behler and Parrinello. With this approach, the potential energy of any configuration along the reaction path for a given QM/MM system can be predicted at the ab initio QM/MM level based on the semiempirical QM/MM simulations. We further applied this method to three reactions in water to calculate the free energy changes. The free-energy profile obtained from the semiempirical QM/MM simulation is corrected to the ab initio QM/MM level with the potential energies predicted with the constructed neural network. The results are in excellent accordance with the reference data that are obtained from the ab initio QM/MM molecular dynamics simulation or corrected with direct ab initio QM/MM potential energies. Compared with the correction using direct ab initio QM/MM potential energies, our method shows a speed-up of 1 or 2 orders of magnitude. It demonstrates that the neural network method combined with the semiempirical QM/MM calculation can be an efficient and reliable strategy for chemical reaction simulations.

A Simple and Efficient Computational Approach to Chafed Cable Time-Domain Reflectometry Signature Prediction

NASA Technical Reports Server (NTRS)

Kowalski, Marc Edward

2009-01-01

A method for the prediction of time-domain signatures of chafed coaxial cables is presented. The method is quasi-static in nature, and is thus efficient enough to be included in inference and inversion routines. Unlike previous models proposed, no restriction on the geometry or size of the chafe is required in the present approach. The model is validated and its speed is illustrated via comparison to simulations from a commercial, three-dimensional electromagnetic simulator.

Simulations of Coulomb systems confined by polarizable surfaces using periodic Green functions.

PubMed

Dos Santos, Alexandre P; Girotto, Matheus; Levin, Yan

2017-11-14

We present an efficient approach for simulating Coulomb systems confined by planar polarizable surfaces. The method is based on the solution of the Poisson equation using periodic Green functions. It is shown that the electrostatic energy arising from the surface polarization can be decoupled from the energy due to the direct Coulomb interaction between the ions. This allows us to combine an efficient Ewald summation method, or any other fast method for summing over the replicas, with the polarization contribution calculated using Green function techniques. We apply the method to calculate density profiles of ions confined between the charged dielectric and metal surfaces.

Efficient Adaptive FIR and IIR Filters.

DTIC Science & Technology

1979-12-01

Squared) algorithm. -An analysis of the simplified gradient approach is presented and confirmed experimentally for the specific example of an adaptive line...APPENDIX A - SIMULATION 130 A.1 - THE SIMULATION METHOD 130 A.2 - FIR SIMULATION PRO)GRAM 133 A.3 - IIR SIMULATION PROGRAM 136 APPENDIX B - RANDOM...surface. The generation of the reference signal is a key consi- deration in adaptive filter implementation. There are various practical methods as

Improving membrane protein expression by optimizing integration efficiency

PubMed Central

2017-01-01

The heterologous overexpression of integral membrane proteins in Escherichia coli often yields insufficient quantities of purifiable protein for applications of interest. The current study leverages a recently demonstrated link between co-translational membrane integration efficiency and protein expression levels to predict protein sequence modifications that improve expression. Membrane integration efficiencies, obtained using a coarse-grained simulation approach, robustly predicted effects on expression of the integral membrane protein TatC for a set of 140 sequence modifications, including loop-swap chimeras and single-residue mutations distributed throughout the protein sequence. Mutations that improve simulated integration efficiency were 4-fold enriched with respect to improved experimentally observed expression levels. Furthermore, the effects of double mutations on both simulated integration efficiency and experimentally observed expression levels were cumulative and largely independent, suggesting that multiple mutations can be introduced to yield higher levels of purifiable protein. This work provides a foundation for a general method for the rational overexpression of integral membrane proteins based on computationally simulated membrane integration efficiencies. PMID:28918393

Fractal propagation method enables realistic optical microscopy simulations in biological tissues

PubMed Central

Glaser, Adam K.; Chen, Ye; Liu, Jonathan T.C.

2017-01-01

Current simulation methods for light transport in biological media have limited efficiency and realism when applied to three-dimensional microscopic light transport in biological tissues with refractive heterogeneities. We describe here a technique which combines a beam propagation method valid for modeling light transport in media with weak variations in refractive index, with a fractal model of refractive index turbulence. In contrast to standard simulation methods, this fractal propagation method (FPM) is able to accurately and efficiently simulate the diffraction effects of focused beams, as well as the microscopic heterogeneities present in tissue that result in scattering, refractive beam steering, and the aberration of beam foci. We validate the technique and the relationship between the FPM model parameters and conventional optical parameters used to describe tissues, and also demonstrate the method’s flexibility and robustness by examining the steering and distortion of Gaussian and Bessel beams in tissue with comparison to experimental data. We show that the FPM has utility for the accurate investigation and optimization of optical microscopy methods such as light-sheet, confocal, and nonlinear microscopy. PMID:28983499

Mixing behavior of the rhombic micromixers over a wide Reynolds number range using Taguchi method and 3D numerical simulations.

PubMed

Chung, C K; Shih, T R; Chen, T C; Wu, B H

2008-10-01

A planar micromixer with rhombic microchannels and a converging-diverging element has been systematically investigated by the Taguchi method, CFD-ACE simulations and experiments. To reduce the footprint and extend the operation range of Reynolds number, Taguchi method was used to numerically study the performance of the micromixer in a L(9) orthogonal array. Mixing efficiency is prominently influenced by geometrical parameters and Reynolds number (Re). The four factors in a L(9) orthogonal array are number of rhombi, turning angle, width of the rhombic channel and width of the throat. The degree of sensitivity by Taguchi method can be ranked as: Number of rhombi > Width of the rhombic channel > Width of the throat > Turning angle of the rhombic channel. Increasing the number of rhombi, reducing the width of the rhombic channel and throat and lowering the turning angle resulted in better fluid mixing efficiency. The optimal design of the micromixer in simulations indicates over 90% mixing efficiency at both Re > or = 80 and Re < or = 0.1. Experimental results in the optimal simulations are consistent with the simulated one. This planar rhombic micromixer has simplified the complex fabrication process of the multi-layer or three-dimensional micromixers and improved the performance of a previous rhombic micromixer at a reduced footprint and lower Re.

Optimization of the molecular dynamics method for simulations of DNA and ion transport through biological nanopores.

PubMed

Wells, David B; Bhattacharya, Swati; Carr, Rogan; Maffeo, Christopher; Ho, Anthony; Comer, Jeffrey; Aksimentiev, Aleksei

2012-01-01

Molecular dynamics (MD) simulations have become a standard method for the rational design and interpretation of experimental studies of DNA translocation through nanopores. The MD method, however, offers a multitude of algorithms, parameters, and other protocol choices that can affect the accuracy of the resulting data as well as computational efficiency. In this chapter, we examine the most popular choices offered by the MD method, seeking an optimal set of parameters that enable the most computationally efficient and accurate simulations of DNA and ion transport through biological nanopores. In particular, we examine the influence of short-range cutoff, integration timestep and force field parameters on the temperature and concentration dependence of bulk ion conductivity, ion pairing, ion solvation energy, DNA structure, DNA-ion interactions, and the ionic current through a nanopore.

Efficient solution of ordinary differential equations modeling electrical activity in cardiac cells.

PubMed

Sundnes, J; Lines, G T; Tveito, A

2001-08-01

The contraction of the heart is preceded and caused by a cellular electro-chemical reaction, causing an electrical field to be generated. Performing realistic computer simulations of this process involves solving a set of partial differential equations, as well as a large number of ordinary differential equations (ODEs) characterizing the reactive behavior of the cardiac tissue. Experiments have shown that the solution of the ODEs contribute significantly to the total work of a simulation, and there is thus a strong need to utilize efficient solution methods for this part of the problem. This paper presents how an efficient implicit Runge-Kutta method may be adapted to solve a complicated cardiac cell model consisting of 31 ODEs, and how this solver may be coupled to a set of PDE solvers to provide complete simulations of the electrical activity.

Why simulation can be efficient: on the preconditions of efficient learning in complex technology based practices.

PubMed

Hofmann, Bjørn

2009-07-23

It is important to demonstrate learning outcomes of simulation in technology based practices, such as in advanced health care. Although many studies show skills improvement and self-reported change to practice, there are few studies demonstrating patient outcome and societal efficiency. The objective of the study is to investigate if and why simulation can be effective and efficient in a hi-tech health care setting. This is important in order to decide whether and how to design simulation scenarios and outcome studies. Core theoretical insights in Science and Technology Studies (STS) are applied to analyze the field of simulation in hi-tech health care education. In particular, a process-oriented framework where technology is characterized by its devices, methods and its organizational setting is applied. The analysis shows how advanced simulation can address core characteristics of technology beyond the knowledge of technology's functions. Simulation's ability to address skilful device handling as well as purposive aspects of technology provides a potential for effective and efficient learning. However, as technology is also constituted by organizational aspects, such as technology status, disease status, and resource constraints, the success of simulation depends on whether these aspects can be integrated in the simulation setting as well. This represents a challenge for future development of simulation and for demonstrating its effectiveness and efficiency. Assessing the outcome of simulation in education in hi-tech health care settings is worthwhile if core characteristics of medical technology are addressed. This challenges the traditional technical versus non-technical divide in simulation, as organizational aspects appear to be part of technology's core characteristics.

Simulations of Coulomb systems with slab geometry using an efficient 3D Ewald summation method

NASA Astrophysics Data System (ADS)

dos Santos, Alexandre P.; Girotto, Matheus; Levin, Yan

2016-04-01

We present a new approach to efficiently simulate electrolytes confined between infinite charged walls using a 3d Ewald summation method. The optimal performance is achieved by separating the electrostatic potential produced by the charged walls from the electrostatic potential of electrolyte. The electric field produced by the 3d periodic images of the walls is constant inside the simulation cell, with the field produced by the transverse images of the charged plates canceling out. The non-neutral confined electrolyte in an external potential can be simulated using 3d Ewald summation with a suitable renormalization of the electrostatic energy, to remove a divergence, and a correction that accounts for the conditional convergence of the resulting lattice sum. The new algorithm is at least an order of magnitude more rapid than the usual simulation methods for the slab geometry and can be further sped up by adopting a particle-particle particle-mesh approach.

A data-driven dynamics simulation framework for railway vehicles

NASA Astrophysics Data System (ADS)

Nie, Yinyu; Tang, Zhao; Liu, Fengjia; Chang, Jian; Zhang, Jianjun

2018-03-01

The finite element (FE) method is essential for simulating vehicle dynamics with fine details, especially for train crash simulations. However, factors such as the complexity of meshes and the distortion involved in a large deformation would undermine its calculation efficiency. An alternative method, the multi-body (MB) dynamics simulation provides satisfying time efficiency but limited accuracy when highly nonlinear dynamic process is involved. To maintain the advantages of both methods, this paper proposes a data-driven simulation framework for dynamics simulation of railway vehicles. This framework uses machine learning techniques to extract nonlinear features from training data generated by FE simulations so that specific mesh structures can be formulated by a surrogate element (or surrogate elements) to replace the original mechanical elements, and the dynamics simulation can be implemented by co-simulation with the surrogate element(s) embedded into a MB model. This framework consists of a series of techniques including data collection, feature extraction, training data sampling, surrogate element building, and model evaluation and selection. To verify the feasibility of this framework, we present two case studies, a vertical dynamics simulation and a longitudinal dynamics simulation, based on co-simulation with MATLAB/Simulink and Simpack, and a further comparison with a popular data-driven model (the Kriging model) is provided. The simulation result shows that using the legendre polynomial regression model in building surrogate elements can largely cut down the simulation time without sacrifice in accuracy.

Speeding up N-body simulations of modified gravity: chameleon screening models

NASA Astrophysics Data System (ADS)

Bose, Sownak; Li, Baojiu; Barreira, Alexandre; He, Jian-hua; Hellwing, Wojciech A.; Koyama, Kazuya; Llinares, Claudio; Zhao, Gong-Bo

2017-02-01

We describe and demonstrate the potential of a new and very efficient method for simulating certain classes of modified gravity theories, such as the widely studied f(R) gravity models. High resolution simulations for such models are currently very slow due to the highly nonlinear partial differential equation that needs to be solved exactly to predict the modified gravitational force. This nonlinearity is partly inherent, but is also exacerbated by the specific numerical algorithm used, which employs a variable redefinition to prevent numerical instabilities. The standard Newton-Gauss-Seidel iterative method used to tackle this problem has a poor convergence rate. Our new method not only avoids this, but also allows the discretised equation to be written in a form that is analytically solvable. We show that this new method greatly improves the performance and efficiency of f(R) simulations. For example, a test simulation with 5123 particles in a box of size 512 Mpc/h is now 5 times faster than before, while a Millennium-resolution simulation for f(R) gravity is estimated to be more than 20 times faster than with the old method. Our new implementation will be particularly useful for running very high resolution, large-sized simulations which, to date, are only possible for the standard model, and also makes it feasible to run large numbers of lower resolution simulations for covariance analyses. We hope that the method will bring us to a new era for precision cosmological tests of gravity.

Higher-order methods for simulations on quantum computers

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

Sornborger, A.T.; Stewart, E.D.

1999-09-01

To implement many-qubit gates for use in quantum simulations on quantum computers efficiently, we develop and present methods reexpressing exp[[minus]i(H[sub 1]+H[sub 2]+[center dot][center dot][center dot])[Delta]t] as a product of factors exp[[minus]iH[sub 1][Delta]t], exp[[minus]iH[sub 2][Delta]t],[hor ellipsis], which is accurate to third or fourth order in [Delta]t. The methods we derive are an extended form of the symplectic method, and can also be used for an integration of classical Hamiltonians on classical computers. We derive both integral and irrational methods, and find the most efficient methods in both cases. [copyright] [ital 1999] [ital The American Physical Society

Relativistic MHD simulations of collision-induced magnetic dissipation in Poynting-flux-dominated jets/outflows

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

Deng, Wei

2015-07-21

The question of the energy composition of the jets/outflows in high-energy astrophysical systems, e.g. GRBs, AGNs, is taken up first: Matter-flux-dominated (MFD), σ < 1, and/or Poynting-flux-dominated (PFD), σ >1? The standard fireball IS model and dissipative photosphere model are MFD, while the ICMART (Internal-Collision-induced MAgnetic Reconnection and Turbulence) model is PFD. Motivated by ICMART model and other relevant problems, such as “jets in a jet” model of AGNs, the author investigates the models from the EMF energy dissipation efficiency, relativistic outflow generation, and σ evolution points of view, and simulates collisions between high-σ blobs to mimic the situation ofmore » the interactions inside the PFD jets/outflows by using a 3D SRMHD code which solves the conservative form of the ideal MHD equations. σ b,f is calculated from the simulation results (threshold = 1). The efficiency obtained from this hybrid method is similar to the efficiency got from the energy evolution of the simulations (35.2%). Efficiency is nearly σ independent, which is also confirmed by the hybrid method. σ b,i - σ b,f provides an interesting linear relationship. Results of several parameter studies of EMF energy dissipation efficiency are shown.« less

A hybrid method with deviational particles for spatial inhomogeneous plasma

NASA Astrophysics Data System (ADS)

Yan, Bokai

2016-03-01

In this work we propose a Hybrid method with Deviational Particles (HDP) for a plasma modeled by the inhomogeneous Vlasov-Poisson-Landau system. We split the distribution into a Maxwellian part evolved by a grid based fluid solver and a deviation part simulated by numerical particles. These particles, named deviational particles, could be both positive and negative. We combine the Monte Carlo method proposed in [31], a Particle in Cell method and a Macro-Micro decomposition method [3] to design an efficient hybrid method. Furthermore, coarse particles are employed to accelerate the simulation. A particle resampling technique on both deviational particles and coarse particles is also investigated and improved. This method is applicable in all regimes and significantly more efficient compared to a PIC-DSMC method near the fluid regime.

Efficiency of the neighbor-joining method in reconstructing deep and shallow evolutionary relationships in large phylogenies.

PubMed

Kumar, S; Gadagkar, S R

2000-12-01

The neighbor-joining (NJ) method is widely used in reconstructing large phylogenies because of its computational speed and the high accuracy in phylogenetic inference as revealed in computer simulation studies. However, most computer simulation studies have quantified the overall performance of the NJ method in terms of the percentage of branches inferred correctly or the percentage of replications in which the correct tree is recovered. We have examined other aspects of its performance, such as the relative efficiency in correctly reconstructing shallow (close to the external branches of the tree) and deep branches in large phylogenies; the contribution of zero-length branches to topological errors in the inferred trees; and the influence of increasing the tree size (number of sequences), evolutionary rate, and sequence length on the efficiency of the NJ method. Results show that the correct reconstruction of deep branches is no more difficult than that of shallower branches. The presence of zero-length branches in realized trees contributes significantly to the overall error observed in the NJ tree, especially in large phylogenies or slowly evolving genes. Furthermore, the tree size does not influence the efficiency of NJ in reconstructing shallow and deep branches in our simulation study, in which the evolutionary process is assumed to be homogeneous in all lineages.

Quantitative basis for component factors of gas flow proportional counting efficiencies

NASA Astrophysics Data System (ADS)

Nichols, Michael C.

This dissertation investigates the counting efficiency calibration of a gas flow proportional counter with beta-particle emitters in order to (1) determine by measurements and simulation the values of the component factors of beta-particle counting efficiency for a proportional counter, (2) compare the simulation results and measured counting efficiencies, and (3) determine the uncertainty of the simulation and measurements. Monte Carlo simulation results by the MCNP5 code were compared with measured counting efficiencies as a function of sample thickness for 14C, 89Sr, 90Sr, and 90Y. The Monte Carlo model simulated strontium carbonate with areal thicknesses from 0.1 to 35 mg cm-2. The samples were precipitated as strontium carbonate with areal thicknesses from 3 to 33 mg cm-2 , mounted on membrane filters, and counted on a low background gas flow proportional counter. The estimated fractional standard deviation was 2--4% (except 6% for 14C) for efficiency measurements of the radionuclides. The Monte Carlo simulations have uncertainties estimated to be 5 to 6 percent for carbon-14 and 2.4 percent for strontium-89, strontium-90, and yttrium-90. The curves of simulated counting efficiency vs. sample areal thickness agreed within 3% of the curves of best fit drawn through the 25--49 measured points for each of the four radionuclides. Contributions from this research include development of uncertainty budgets for the analytical processes; evaluation of alternative methods for determining chemical yield critical to the measurement process; correcting a bias found in the MCNP normalization of beta spectra histogram; clarifying the interpretation of the commonly used ICRU beta-particle spectra for use by MCNP; and evaluation of instrument parameters as applied to the simulation model to obtain estimates of the counting efficiency from simulated pulse height tallies.

Computationally-efficient stochastic cluster dynamics method for modeling damage accumulation in irradiated materials

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

Hoang, Tuan L.; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, CA 94550; Marian, Jaime, E-mail: jmarian@ucla.edu

2015-11-01

An improved version of a recently developed stochastic cluster dynamics (SCD) method (Marian and Bulatov, 2012) [6] is introduced as an alternative to rate theory (RT) methods for solving coupled ordinary differential equation (ODE) systems for irradiation damage simulations. SCD circumvents by design the curse of dimensionality of the variable space that renders traditional ODE-based RT approaches inefficient when handling complex defect population comprised of multiple (more than two) defect species. Several improvements introduced here enable efficient and accurate simulations of irradiated materials up to realistic (high) damage doses characteristic of next-generation nuclear systems. The first improvement is a proceduremore » for efficiently updating the defect reaction-network and event selection in the context of a dynamically expanding reaction-network. Next is a novel implementation of the τ-leaping method that speeds up SCD simulations by advancing the state of the reaction network in large time increments when appropriate. Lastly, a volume rescaling procedure is introduced to control the computational complexity of the expanding reaction-network through occasional reductions of the defect population while maintaining accurate statistics. The enhanced SCD method is then applied to model defect cluster accumulation in iron thin films subjected to triple ion-beam (Fe{sup 3+}, He{sup +} and H{sup +}) irradiations, for which standard RT or spatially-resolved kinetic Monte Carlo simulations are prohibitively expensive.« less

Computationally-efficient stochastic cluster dynamics method for modeling damage accumulation in irradiated materials

NASA Astrophysics Data System (ADS)

Hoang, Tuan L.; Marian, Jaime; Bulatov, Vasily V.; Hosemann, Peter

2015-11-01

An improved version of a recently developed stochastic cluster dynamics (SCD) method (Marian and Bulatov, 2012) [6] is introduced as an alternative to rate theory (RT) methods for solving coupled ordinary differential equation (ODE) systems for irradiation damage simulations. SCD circumvents by design the curse of dimensionality of the variable space that renders traditional ODE-based RT approaches inefficient when handling complex defect population comprised of multiple (more than two) defect species. Several improvements introduced here enable efficient and accurate simulations of irradiated materials up to realistic (high) damage doses characteristic of next-generation nuclear systems. The first improvement is a procedure for efficiently updating the defect reaction-network and event selection in the context of a dynamically expanding reaction-network. Next is a novel implementation of the τ-leaping method that speeds up SCD simulations by advancing the state of the reaction network in large time increments when appropriate. Lastly, a volume rescaling procedure is introduced to control the computational complexity of the expanding reaction-network through occasional reductions of the defect population while maintaining accurate statistics. The enhanced SCD method is then applied to model defect cluster accumulation in iron thin films subjected to triple ion-beam (Fe3+, He+ and H+) irradiations, for which standard RT or spatially-resolved kinetic Monte Carlo simulations are prohibitively expensive.

Efficient Monte Carlo Methods for Biomolecular Simulations.

NASA Astrophysics Data System (ADS)

Bouzida, Djamal

A new approach to efficient Monte Carlo simulations of biological molecules is presented. By relaxing the usual restriction to Markov processes, we are able to optimize performance while dealing directly with the inhomogeneity and anisotropy inherent in these systems. The advantage of this approach is that we can introduce a wide variety of Monte Carlo moves to deal with complicated motions of the molecule, while maintaining full optimization at every step. This enables the use of a variety of collective rotational moves that relax long-wavelength modes. We were able to show by explicit simulations that the resulting algorithms substantially increase the speed of the simulation while reproducing the correct equilibrium behavior. This approach is particularly intended for simulations of macromolecules, although we expect it to be useful in other situations. The dynamic optimization of the new Monte Carlo methods makes them very suitable for simulated annealing experiments on all systems whose state space is continuous in general, and to the protein folding problem in particular. We introduce an efficient annealing schedule using preferential bias moves. Our simulated annealing experiments yield structures whose free energies were lower than the equilibrated X-ray structure, which leads us to believe that the empirical energy function used does not fully represent the interatomic interactions. Furthermore, we believe that the largest discrepancies involve the solvent effects in particular.

Generalized non-equilibrium vertex correction method in coherent medium theory for quantum transport simulation of disordered nanoelectronics

NASA Astrophysics Data System (ADS)

Yan, Jiawei; Ke, Youqi

In realistic nanoelectronics, disordered impurities/defects are inevitable and play important roles in electron transport. However, due to the lack of effective quantum transport method, the important effects of disorders remain poorly understood. Here, we report a generalized non-equilibrium vertex correction (NVC) method with coherent potential approximation to treat the disorder effects in quantum transport simulation. With this generalized NVC method, any averaged product of two single-particle Green's functions can be obtained by solving a set of simple linear equations. As a result, the averaged non-equilibrium density matrix and various important transport properties, including averaged current, disordered induced current fluctuation and the averaged shot noise, can all be efficiently computed in a unified scheme. Moreover, a generalized form of conditionally averaged non-equilibrium Green's function is derived to incorporate with density functional theory to enable first-principles simulation. We prove the non-equilibrium coherent potential equals the non-equilibrium vertex correction. Our approach provides a unified, efficient and self-consistent method for simulating non-equilibrium quantum transport through disorder nanoelectronics. Shanghaitech start-up fund.

Curvilinear immersed-boundary method for simulating unsteady flows in shallow natural streams with arbitrarily complex obstacles

NASA Astrophysics Data System (ADS)

Kang, Seokkoo; Borazjani, Iman; Sotiropoulos, Fotis

2008-11-01

Unsteady 3D simulations of flows in natural streams is a challenging task due to the complexity of the bathymetry, the shallowness of the flow, and the presence of multiple nature- and man-made obstacles. This work is motivated by the need to develop a powerful numerical method for simulating such flows using coherent-structure-resolving turbulence models. We employ the curvilinear immersed boundary method of Ge and Sotiropoulos (Journal of Computational Physics, 2007) and address the critical issue of numerical efficiency in large aspect ratio computational domains and grids such as those encountered in long and shallow open channels. We show that the matrix-free Newton-Krylov method for solving the momentum equations coupled with an algebraic multigrid method with incomplete LU preconditioner for solving the Poisson equation yield a robust and efficient procedure for obtaining time-accurate solutions in such problems. We demonstrate the potential of the numerical approach by carrying out a direct numerical simulation of flow in a long and shallow meandering stream with multiple hydraulic structures.

Adsorption of mercury by activated carbon prepared from dried sewage sludge in simulated flue gas.

PubMed

Park, Jeongmin; Lee, Sang-Sup

2018-04-25

Conversion of sewage sludge to activated carbon is attractive as an alternative method to ocean dumping for the disposal of sewage sludge. Injection of activated carbon upstream of particulate matter control devices has been suggested as a method to remove elemental mercury from flue gas. Activated carbon was prepared using various activation temperatures and times and was tested for their mercury adsorption efficiency using lab-scale systems. To understand the effect of the physical property of the activated carbon, its mercury adsorption efficiency was investigated as a function of their Brunauer-Emmett-Teller (BET) surface area. Two simulated flue gas conditions: (1) without hydrogen chloride (HCl) and (2) with 20 ppm HCl, were used to investigate the effect of flue gas composition on the mercury adsorption capacity of activated carbon. Despite very low BET surface area of the prepared sewage sludge activated carbons, their mercury adsorption efficiencies were comparable under both simulated flue gas conditions to those of pinewood and coal activated carbons. After injecting HCl into the simulated flue gas, all sewage sludge activated carbons demonstrated high adsorption efficiencies, i.e., more than 87%, regardless of their BET surface area. IMPLICATIONS We tested activated carbons prepared from dried sewage sludge to investigate the effect of their physical properties on their mercury adsorption efficiency. Using two simulated flue gas conditions, we conducted mercury speciation for the outlet gas. We found that the sewage sludge activated carbon had comparable mercury adsorption efficiency to pinewood and coal activated carbons, and the presence of HCl minimized the effect of physical property of the activated carbon on its mercury adsorption efficiency.

Animating Wall-Bounded Turbulent Smoke via Filament-Mesh Particle-Particle Method.

PubMed

Liao, Xiangyun; Si, Weixin; Yuan, Zhiyong; Sun, Hanqiu; Qin, Jing; Wang, Qiong; Heng, Pheng-Ann; Xiangyun Liao; Weixin Si; Zhiyong Yuan; Hanqiu Sun; Jing Qin; Qiong Wang; Pheng-Ann Heng

2018-03-01

Turbulent vortices in smoke flows are crucial for a visually interesting appearance. Unfortunately, it is challenging to efficiently simulate these appealing effects in the framework of vortex filament methods. The vortex filaments in grids scheme allows to efficiently generate turbulent smoke with macroscopic vortical structures, but suffers from the projection-related dissipation, and thus the small-scale vortical structures under grid resolution are hard to capture. In addition, this scheme cannot be applied in wall-bounded turbulent smoke simulation, which requires efficiently handling smoke-obstacle interaction and creating vorticity at the obstacle boundary. To tackle above issues, we propose an effective filament-mesh particle-particle (FMPP) method for fast wall-bounded turbulent smoke simulation with ample details. The Filament-Mesh component approximates the smooth long-range interactions by splatting vortex filaments on grid, solving the Poisson problem with a fast solver, and then interpolating back to smoke particles. The Particle-Particle component introduces smoothed particle hydrodynamics (SPH) turbulence model for particles in the same grid, where interactions between particles cannot be properly captured under grid resolution. Then, we sample the surface of obstacles with boundary particles, allowing the interaction between smoke and obstacle being treated as pressure forces in SPH. Besides, the vortex formation region is defined at the back of obstacles, providing smoke particles flowing by the separation particles with a vorticity force to simulate the subsequent vortex shedding phenomenon. The proposed approach can synthesize the lost small-scale vortical structures and also achieve the smoke-obstacle interaction with vortex shedding at obstacle boundaries in a lightweight manner. The experimental results demonstrate that our FMPP method can achieve more appealing visual effects than vortex filaments in grids scheme by efficiently simulating more vivid thin turbulent features.

Divergence-Free SPH for Incompressible and Viscous Fluids.

PubMed

Bender, Jan; Koschier, Dan

2017-03-01

In this paper we present a novel Smoothed Particle Hydrodynamics (SPH) method for the efficient and stable simulation of incompressible fluids. The most efficient SPH-based approaches enforce incompressibility either on position or velocity level. However, the continuity equation for incompressible flow demands to maintain a constant density and a divergence-free velocity field. We propose a combination of two novel implicit pressure solvers enforcing both a low volume compression as well as a divergence-free velocity field. While a compression-free fluid is essential for realistic physical behavior, a divergence-free velocity field drastically reduces the number of required solver iterations and increases the stability of the simulation significantly. Thanks to the improved stability, our method can handle larger time steps than previous approaches. This results in a substantial performance gain since the computationally expensive neighborhood search has to be performed less frequently. Moreover, we introduce a third optional implicit solver to simulate highly viscous fluids which seamlessly integrates into our solver framework. Our implicit viscosity solver produces realistic results while introducing almost no numerical damping. We demonstrate the efficiency, robustness and scalability of our method in a variety of complex simulations including scenarios with millions of turbulent particles or highly viscous materials.

Essential energy space random walk via energy space metadynamics method to accelerate molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Li, Hongzhi; Min, Donghong; Liu, Yusong; Yang, Wei

2007-09-01

To overcome the possible pseudoergodicity problem, molecular dynamic simulation can be accelerated via the realization of an energy space random walk. To achieve this, a biased free energy function (BFEF) needs to be priori obtained. Although the quality of BFEF is essential for sampling efficiency, its generation is usually tedious and nontrivial. In this work, we present an energy space metadynamics algorithm to efficiently and robustly obtain BFEFs. Moreover, in order to deal with the associated diffusion sampling problem caused by the random walk in the total energy space, the idea in the original umbrella sampling method is generalized to be the random walk in the essential energy space, which only includes the energy terms determining the conformation of a region of interest. This essential energy space generalization allows the realization of efficient localized enhanced sampling and also offers the possibility of further sampling efficiency improvement when high frequency energy terms irrelevant to the target events are free of activation. The energy space metadynamics method and its generalization in the essential energy space for the molecular dynamics acceleration are demonstrated in the simulation of a pentanelike system, the blocked alanine dipeptide model, and the leucine model.

New Automotive Air Conditioning System Simulation Tool Developed in MATLAB/Simulink

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

Kiss, T.; Chaney, L.; Meyer, J.

Further improvements in vehicle fuel efficiency require accurate evaluation of the vehicle's transient total power requirement. When operated, the air conditioning (A/C) system is the largest auxiliary load on a vehicle; therefore, accurate evaluation of the load it places on the vehicle's engine and/or energy storage system is especially important. Vehicle simulation software, such as 'Autonomie,' has been used by OEMs to evaluate vehicles' energy performance. A transient A/C simulation tool incorporated into vehicle simulation models would also provide a tool for developing more efficient A/C systems through a thorough consideration of the transient A/C system performance. The dynamic systemmore » simulation software Matlab/Simulink was used to develop new and more efficient vehicle energy system controls. The various modeling methods used for the new simulation tool are described in detail. Comparison with measured data is provided to demonstrate the validity of the model.« less

Optimal visual simulation of the self-tracking combustion of the infrared decoy based on the particle system

NASA Astrophysics Data System (ADS)

Hu, Qi; Duan, Jin; Wang, LiNing; Zhai, Di

2016-09-01

The high-efficiency simulation test of military weapons has a very important effect on the high cost of the actual combat test and the very demanding operational efficiency. Especially among the simulative emulation methods of the explosive smoke, the simulation method based on the particle system has generated much attention. In order to further improve the traditional simulative emulation degree of the movement process of the infrared decoy during the real combustion cycle, this paper, adopting the virtual simulation platform of OpenGL and Vega Prime and according to their own radiation characteristics and the aerodynamic characteristics of the infrared decoy, has simulated the dynamic fuzzy characteristics of the infrared decoy during the real combustion cycle by using particle system based on the double depth peeling algorithm and has solved key issues such as the interface, coordinate conversion and the retention and recovery of the Vega Prime's status. The simulation experiment has basically reached the expected improvement purpose, effectively improved the simulation fidelity and provided theoretical support for improving the performance of the infrared decoy.

Efficient evaluation of sampling quality of molecular dynamics simulations by clustering of dihedral torsion angles and Sammon mapping.

PubMed

Frickenhaus, Stephan; Kannan, Srinivasaraghavan; Zacharias, Martin

2009-02-01

A direct conformational clustering and mapping approach for peptide conformations based on backbone dihedral angles has been developed and applied to compare conformational sampling of Met-enkephalin using two molecular dynamics (MD) methods. Efficient clustering in dihedrals has been achieved by evaluating all combinations resulting from independent clustering of each dihedral angle distribution, thus resolving all conformational substates. In contrast, Cartesian clustering was unable to accurately distinguish between all substates. Projection of clusters on dihedral principal component (PCA) subspaces did not result in efficient separation of highly populated clusters. However, representation in a nonlinear metric by Sammon mapping was able to separate well the 48 highest populated clusters in just two dimensions. In addition, this approach also allowed us to visualize the transition frequencies between clusters efficiently. Significantly, higher transition frequencies between more distinct conformational substates were found for a recently developed biasing-potential replica exchange MD simulation method allowing faster sampling of possible substates compared to conventional MD simulations. Although the number of theoretically possible clusters grows exponentially with peptide length, in practice, the number of clusters is only limited by the sampling size (typically much smaller), and therefore the method is well suited also for large systems. The approach could be useful to rapidly and accurately evaluate conformational sampling during MD simulations, to compare different sampling strategies and eventually to detect kinetic bottlenecks in folding pathways.

Screening of groundwater remedial alternatives for brownfield sites: a comprehensive method integrated MCDA with numerical simulation.

PubMed

Li, Wei; Zhang, Min; Wang, Mingyu; Han, Zhantao; Liu, Jiankai; Chen, Zhezhou; Liu, Bo; Yan, Yan; Liu, Zhu

2018-06-01

Brownfield sites pollution and remediation is an urgent environmental issue worldwide. The screening and assessment of remedial alternatives is especially complex owing to its multiple criteria that involves technique, economy, and policy. To help the decision-makers selecting the remedial alternatives efficiently, the criteria framework conducted by the U.S. EPA is improved and a comprehensive method that integrates multiple criteria decision analysis (MCDA) with numerical simulation is conducted in this paper. The criteria framework is modified and classified into three categories: qualitative, semi-quantitative, and quantitative criteria, MCDA method, AHP-PROMETHEE (analytical hierarchy process-preference ranking organization method for enrichment evaluation) is used to determine the priority ranking of the remedial alternatives and the solute transport simulation is conducted to assess the remedial efficiency. A case study was present to demonstrate the screening method in a brownfield site in Cangzhou, northern China. The results show that the systematic method provides a reliable way to quantify the priority of the remedial alternatives.

Estimating and testing interactions when explanatory variables are subject to non-classical measurement error.

PubMed

Murad, Havi; Kipnis, Victor; Freedman, Laurence S

2016-10-01

Assessing interactions in linear regression models when covariates have measurement error (ME) is complex.We previously described regression calibration (RC) methods that yield consistent estimators and standard errors for interaction coefficients of normally distributed covariates having classical ME. Here we extend normal based RC (NBRC) and linear RC (LRC) methods to a non-classical ME model, and describe more efficient versions that combine estimates from the main study and internal sub-study. We apply these methods to data from the Observing Protein and Energy Nutrition (OPEN) study. Using simulations we show that (i) for normally distributed covariates efficient NBRC and LRC were nearly unbiased and performed well with sub-study size ≥200; (ii) efficient NBRC had lower MSE than efficient LRC; (iii) the naïve test for a single interaction had type I error probability close to the nominal significance level, whereas efficient NBRC and LRC were slightly anti-conservative but more powerful; (iv) for markedly non-normal covariates, efficient LRC yielded less biased estimators with smaller variance than efficient NBRC. Our simulations suggest that it is preferable to use: (i) efficient NBRC for estimating and testing interaction effects of normally distributed covariates and (ii) efficient LRC for estimating and testing interactions for markedly non-normal covariates. © The Author(s) 2013.

Adaptive mixed finite element methods for Darcy flow in fractured porous media

NASA Astrophysics Data System (ADS)

Chen, Huangxin; Salama, Amgad; Sun, Shuyu

2016-10-01

In this paper, we propose adaptive mixed finite element methods for simulating the single-phase Darcy flow in two-dimensional fractured porous media. The reduced model that we use for the simulation is a discrete fracture model coupling Darcy flows in the matrix and the fractures, and the fractures are modeled by one-dimensional entities. The Raviart-Thomas mixed finite element methods are utilized for the solution of the coupled Darcy flows in the matrix and the fractures. In order to improve the efficiency of the simulation, we use adaptive mixed finite element methods based on novel residual-based a posteriori error estimators. In addition, we develop an efficient upscaling algorithm to compute the effective permeability of the fractured porous media. Several interesting examples of Darcy flow in the fractured porous media are presented to demonstrate the robustness of the algorithm.

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.

Complex-envelope alternating-direction-implicit FDTD method for simulating active photonic devices with semiconductor/solid-state media.

PubMed

Singh, Gurpreet; Ravi, Koustuban; Wang, Qian; Ho, Seng-Tiong

2012-06-15

A complex-envelope (CE) alternating-direction-implicit (ADI) finite-difference time-domain (FDTD) approach to treat light-matter interaction self-consistently with electromagnetic field evolution for efficient simulations of active photonic devices is presented for the first time (to our best knowledge). The active medium (AM) is modeled using an efficient multilevel system of carrier rate equations to yield the correct carrier distributions, suitable for modeling semiconductor/solid-state media accurately. To include the AM in the CE-ADI-FDTD method, a first-order differential system involving CE fields in the AM is first set up. The system matrix that includes AM parameters is then split into two time-dependent submatrices that are then used in an efficient ADI splitting formula. The proposed CE-ADI-FDTD approach with AM takes 22% of the time as the approach of the corresponding explicit FDTD, as validated by semiconductor microdisk laser simulations.

A hybrid Boundary Element Unstructured Transmission-line (BEUT) method for accurate 2D electromagnetic simulation

NASA Astrophysics Data System (ADS)

Simmons, Daniel; Cools, Kristof; Sewell, Phillip

2016-11-01

Time domain electromagnetic simulation tools have the ability to model transient, wide-band applications, and non-linear problems. The Boundary Element Method (BEM) and the Transmission Line Modeling (TLM) method are both well established numerical techniques for simulating time-varying electromagnetic fields. The former surface based method can accurately describe outwardly radiating fields from piecewise uniform objects and efficiently deals with large domains filled with homogeneous media. The latter volume based method can describe inhomogeneous and non-linear media and has been proven to be unconditionally stable. Furthermore, the Unstructured TLM (UTLM) enables modelling of geometrically complex objects by using triangular meshes which removes staircasing and unnecessary extensions of the simulation domain. The hybridization of BEM and UTLM which is described in this paper is named the Boundary Element Unstructured Transmission-line (BEUT) method. It incorporates the advantages of both methods. The theory and derivation of the 2D BEUT method is described in this paper, along with any relevant implementation details. The method is corroborated by studying its correctness and efficiency compared to the traditional UTLM method when applied to complex problems such as the transmission through a system of Luneburg lenses and the modelling of antenna radomes for use in wireless communications.

A hybrid Boundary Element Unstructured Transmission-line (BEUT) method for accurate 2D electromagnetic simulation

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

Simmons, Daniel, E-mail: daniel.simmons@nottingham.ac.uk; Cools, Kristof; Sewell, Phillip

Time domain electromagnetic simulation tools have the ability to model transient, wide-band applications, and non-linear problems. The Boundary Element Method (BEM) and the Transmission Line Modeling (TLM) method are both well established numerical techniques for simulating time-varying electromagnetic fields. The former surface based method can accurately describe outwardly radiating fields from piecewise uniform objects and efficiently deals with large domains filled with homogeneous media. The latter volume based method can describe inhomogeneous and non-linear media and has been proven to be unconditionally stable. Furthermore, the Unstructured TLM (UTLM) enables modelling of geometrically complex objects by using triangular meshes which removesmore » staircasing and unnecessary extensions of the simulation domain. The hybridization of BEM and UTLM which is described in this paper is named the Boundary Element Unstructured Transmission-line (BEUT) method. It incorporates the advantages of both methods. The theory and derivation of the 2D BEUT method is described in this paper, along with any relevant implementation details. The method is corroborated by studying its correctness and efficiency compared to the traditional UTLM method when applied to complex problems such as the transmission through a system of Luneburg lenses and the modelling of antenna radomes for use in wireless communications. - Graphical abstract:.« less

Flagged uniform particle splitting for variance reduction in proton and carbon ion track-structure simulations

NASA Astrophysics Data System (ADS)

Ramos-Méndez, José; Schuemann, Jan; Incerti, Sebastien; Paganetti, Harald; Schulte, Reinhard; Faddegon, Bruce

2017-08-01

Flagged uniform particle splitting was implemented with two methods to improve the computational efficiency of Monte Carlo track structure simulations with TOPAS-nBio by enhancing the production of secondary electrons in ionization events. In method 1 the Geant4 kernel was modified. In method 2 Geant4 was not modified. In both methods a unique flag number assigned to each new split electron was inherited by its progeny, permitting reclassification of the split events as if produced by independent histories. Computational efficiency and accuracy were evaluated for simulations of 0.5-20 MeV protons and 1-20 MeV u-1 carbon ions for three endpoints: (1) mean of the ionization cluster size distribution, (2) mean number of DNA single-strand breaks (SSBs) and double-strand breaks (DSBs) classified with DBSCAN, and (3) mean number of SSBs and DSBs classified with a geometry-based algorithm. For endpoint (1), simulation efficiency was 3 times lower when splitting electrons generated by direct ionization events of primary particles than when splitting electrons generated by the first ionization events of secondary electrons. The latter technique was selected for further investigation. The following results are for method 2, with relative efficiencies about 4.5 times lower for method 1. For endpoint (1), relative efficiency at 128 split electrons approached maximum, increasing with energy from 47.2  ±  0.2 to 66.9  ±  0.2 for protons, decreasing with energy from 51.3  ±  0.4 to 41.7  ±  0.2 for carbon. For endpoint (2), relative efficiency increased with energy, from 20.7  ±  0.1 to 50.2  ±  0.3 for protons, 15.6  ±  0.1 to 20.2  ±  0.1 for carbon. For endpoint (3) relative efficiency increased with energy, from 31.0  ±  0.2 to 58.2  ±  0.4 for protons, 23.9  ±  0.1 to 26.2  ±  0.2 for carbon. Simulation results with and without splitting agreed within 1% (2 standard deviations) for endpoints (1) and (2), within 2% (1 standard deviation) for endpoint (3). In conclusion, standard particle splitting variance reduction techniques can be successfully implemented in Monte Carlo track structure codes.

Five-Junction Solar Cell Optimization Using Silvaco Atlas

DTIC Science & Technology

2017-09-01

experimental sources [1], [4], [6]. f. Numerical Method The method selected for solving the non -linear equations that make up the simulation can be...and maximize efficiency. Optimization of solar cell efficiency is carried out via nearly orthogonal balanced design of experiments methodology . Silvaco...Optimization of solar cell efficiency is carried out via nearly orthogonal balanced design of experiments methodology . Silvaco ATLAS is utilized to

Topography Modeling in Atmospheric Flows Using the Immersed Boundary Method

NASA Technical Reports Server (NTRS)

Ackerman, A. S.; Senocak, I.; Mansour, N. N.; Stevens, D. E.

2004-01-01

Numerical simulation of flow over complex geometry needs accurate and efficient computational methods. Different techniques are available to handle complex geometry. The unstructured grid and multi-block body-fitted grid techniques have been widely adopted for complex geometry in engineering applications. In atmospheric applications, terrain fitted single grid techniques have found common use. Although these are very effective techniques, their implementation, coupling with the flow algorithm, and efficient parallelization of the complete method are more involved than a Cartesian grid method. The grid generation can be tedious and one needs to pay special attention in numerics to handle skewed cells for conservation purposes. Researchers have long sought for alternative methods to ease the effort involved in simulating flow over complex geometry.

Application of a computationally efficient method to approximate gap model results with a probabilistic approach

NASA Astrophysics Data System (ADS)

Scherstjanoi, M.; Kaplan, J. O.; Lischke, H.

2014-02-01

To be able to simulate climate change effects on forest dynamics over the whole of Switzerland, we adapted the second generation DGVM LPJ-GUESS to the Alpine environment. We modified model functions, tuned model parameters, and implemented new tree species to represent the potential natural vegetation of Alpine landscapes. Furthermore, we increased the computational efficiency of the model to enable area-covering simulations in a fine resolution (1 km) sufficient for the complex topography of the Alps, which resulted in more than 32 000 simulation grid cells. To this aim, we applied the recently developed method GAPPARD (Scherstjanoi et al., 2013) to LPJ-GUESS. GAPPARD derives mean output values from a combination of simulation runs without disturbances and a patch age distribution defined by the disturbance frequency. With this computationally efficient method, that increased the model's speed by approximately the factor 8, we were able to faster detect shortcomings of LPJ-GUESS functions and parameters. We used the adapted LPJ-GUESS together with GAPPARD to assess the influence of one climate change scenario on dynamics of tree species composition and biomass throughout the 21st century in Switzerland. To allow for comparison with the original model, we additionally simulated forest dynamics along a north-south-transect through Switzerland. The results from this transect confirmed the high value of the GAPPARD method despite some limitations towards extreme climatic events. It allowed for the first time to obtain area-wide, detailed high resolution LPJ-GUESS simulation results for a large part of the Alpine region.

Application of a computationally efficient method to approximate gap model results with a probabilistic approach

NASA Astrophysics Data System (ADS)

Scherstjanoi, M.; Kaplan, J. O.; Lischke, H.

2014-07-01

To be able to simulate climate change effects on forest dynamics over the whole of Switzerland, we adapted the second-generation DGVM (dynamic global vegetation model) LPJ-GUESS (Lund-Potsdam-Jena General Ecosystem Simulator) to the Alpine environment. We modified model functions, tuned model parameters, and implemented new tree species to represent the potential natural vegetation of Alpine landscapes. Furthermore, we increased the computational efficiency of the model to enable area-covering simulations in a fine resolution (1 km) sufficient for the complex topography of the Alps, which resulted in more than 32 000 simulation grid cells. To this aim, we applied the recently developed method GAPPARD (approximating GAP model results with a Probabilistic Approach to account for stand Replacing Disturbances) (Scherstjanoi et al., 2013) to LPJ-GUESS. GAPPARD derives mean output values from a combination of simulation runs without disturbances and a patch age distribution defined by the disturbance frequency. With this computationally efficient method, which increased the model's speed by approximately the factor 8, we were able to faster detect the shortcomings of LPJ-GUESS functions and parameters. We used the adapted LPJ-GUESS together with GAPPARD to assess the influence of one climate change scenario on dynamics of tree species composition and biomass throughout the 21st century in Switzerland. To allow for comparison with the original model, we additionally simulated forest dynamics along a north-south transect through Switzerland. The results from this transect confirmed the high value of the GAPPARD method despite some limitations towards extreme climatic events. It allowed for the first time to obtain area-wide, detailed high-resolution LPJ-GUESS simulation results for a large part of the Alpine region.

Automatic domain updating technique for improving computational efficiency of 2-D flood-inundation simulation

NASA Astrophysics Data System (ADS)

Tanaka, T.; Tachikawa, Y.; Ichikawa, Y.; Yorozu, K.

2017-12-01

Flood is one of the most hazardous disasters and causes serious damage to people and property around the world. To prevent/mitigate flood damage through early warning system and/or river management planning, numerical modelling of flood-inundation processes is essential. In a literature, flood-inundation models have been extensively developed and improved to achieve flood flow simulation with complex topography at high resolution. With increasing demands on flood-inundation modelling, its computational burden is now one of the key issues. Improvements of computational efficiency of full shallow water equations are made from various perspectives such as approximations of the momentum equations, parallelization technique, and coarsening approaches. To support these techniques and more improve the computational efficiency of flood-inundation simulations, this study proposes an Automatic Domain Updating (ADU) method of 2-D flood-inundation simulation. The ADU method traces the wet and dry interface and automatically updates the simulation domain in response to the progress and recession of flood propagation. The updating algorithm is as follow: first, to register the simulation cells potentially flooded at initial stage (such as floodplains nearby river channels), and then if a registered cell is flooded, to register its surrounding cells. The time for this additional process is saved by checking only cells at wet and dry interface. The computation time is reduced by skipping the processing time of non-flooded area. This algorithm is easily applied to any types of 2-D flood inundation models. The proposed ADU method is implemented to 2-D local inertial equations for the Yodo River basin, Japan. Case studies for two flood events show that the simulation is finished within two to 10 times smaller time showing the same result as that without the ADU method.

10 CFR 431.197 - Manufacturer's determination of efficiency for distribution transformers.

Code of Federal Regulations, 2010 CFR

2010-01-01

... methods used; the mathematical model, the engineering or statistical analysis, computer simulation or... (b)(3) of this section, or by application of an alternative efficiency determination method (AEDM... section only if: (i) The AEDM has been derived from a mathematical model that represents the electrical...

A scalable parallel black oil simulator on distributed memory parallel computers

NASA Astrophysics Data System (ADS)

Wang, Kun; Liu, Hui; Chen, Zhangxin

2015-11-01

This paper presents our work on developing a parallel black oil simulator for distributed memory computers based on our in-house parallel platform. The parallel simulator is designed to overcome the performance issues of common simulators that are implemented for personal computers and workstations. The finite difference method is applied to discretize the black oil model. In addition, some advanced techniques are employed to strengthen the robustness and parallel scalability of the simulator, including an inexact Newton method, matrix decoupling methods, and algebraic multigrid methods. A new multi-stage preconditioner is proposed to accelerate the solution of linear systems from the Newton methods. Numerical experiments show that our simulator is scalable and efficient, and is capable of simulating extremely large-scale black oil problems with tens of millions of grid blocks using thousands of MPI processes on parallel computers.

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

Bose, Sownak; Li, Baojiu; He, Jian-hua

We describe and demonstrate the potential of a new and very efficient method for simulating certain classes of modified gravity theories, such as the widely studied f ( R ) gravity models. High resolution simulations for such models are currently very slow due to the highly nonlinear partial differential equation that needs to be solved exactly to predict the modified gravitational force. This nonlinearity is partly inherent, but is also exacerbated by the specific numerical algorithm used, which employs a variable redefinition to prevent numerical instabilities. The standard Newton-Gauss-Seidel iterative method used to tackle this problem has a poor convergencemore » rate. Our new method not only avoids this, but also allows the discretised equation to be written in a form that is analytically solvable. We show that this new method greatly improves the performance and efficiency of f ( R ) simulations. For example, a test simulation with 512{sup 3} particles in a box of size 512 Mpc/ h is now 5 times faster than before, while a Millennium-resolution simulation for f ( R ) gravity is estimated to be more than 20 times faster than with the old method. Our new implementation will be particularly useful for running very high resolution, large-sized simulations which, to date, are only possible for the standard model, and also makes it feasible to run large numbers of lower resolution simulations for covariance analyses. We hope that the method will bring us to a new era for precision cosmological tests of gravity.« less

Improving the sampling efficiency of Monte Carlo molecular simulations: an evolutionary approach

NASA Astrophysics Data System (ADS)

Leblanc, Benoit; Braunschweig, Bertrand; Toulhoat, Hervé; Lutton, Evelyne

We present a new approach in order to improve the convergence of Monte Carlo (MC) simulations of molecular systems belonging to complex energetic landscapes: the problem is redefined in terms of the dynamic allocation of MC move frequencies depending on their past efficiency, measured with respect to a relevant sampling criterion. We introduce various empirical criteria with the aim of accounting for the proper convergence in phase space sampling. The dynamic allocation is performed over parallel simulations by means of a new evolutionary algorithm involving 'immortal' individuals. The method is bench marked with respect to conventional procedures on a model for melt linear polyethylene. We record significant improvement in sampling efficiencies, thus in computational load, while the optimal sets of move frequencies are liable to allow interesting physical insights into the particular systems simulated. This last aspect should provide a new tool for designing more efficient new MC moves.

Geostatistical Sampling Methods for Efficient Uncertainty Analysis in Flow and Transport Problems

NASA Astrophysics Data System (ADS)

Liodakis, Stylianos; Kyriakidis, Phaedon; Gaganis, Petros

2015-04-01

In hydrogeological applications involving flow and transport of in heterogeneous porous media the spatial distribution of hydraulic conductivity is often parameterized in terms of a lognormal random field based on a histogram and variogram model inferred from data and/or synthesized from relevant knowledge. Realizations of simulated conductivity fields are then generated using geostatistical simulation involving simple random (SR) sampling and are subsequently used as inputs to physically-based simulators of flow and transport in a Monte Carlo framework for evaluating the uncertainty in the spatial distribution of solute concentration due to the uncertainty in the spatial distribution of hydraulic con- ductivity [1]. Realistic uncertainty analysis, however, calls for a large number of simulated concentration fields; hence, can become expensive in terms of both time and computer re- sources. A more efficient alternative to SR sampling is Latin hypercube (LH) sampling, a special case of stratified random sampling, which yields a more representative distribution of simulated attribute values with fewer realizations [2]. Here, term representative implies realizations spanning efficiently the range of possible conductivity values corresponding to the lognormal random field. In this work we investigate the efficiency of alternative methods to classical LH sampling within the context of simulation of flow and transport in a heterogeneous porous medium. More precisely, we consider the stratified likelihood (SL) sampling method of [3], in which attribute realizations are generated using the polar simulation method by exploring the geometrical properties of the multivariate Gaussian distribution function. In addition, we propose a more efficient version of the above method, here termed minimum energy (ME) sampling, whereby a set of N representative conductivity realizations at M locations is constructed by: (i) generating a representative set of N points distributed on the surface of a M-dimensional, unit radius hyper-sphere, (ii) relocating the N points on a representative set of N hyper-spheres of different radii, and (iii) transforming the coordinates of those points to lie on N different hyper-ellipsoids spanning the multivariate Gaussian distribution. The above method is applied in a dimensionality reduction context by defining flow-controlling points over which representative sampling of hydraulic conductivity is performed, thus also accounting for the sensitivity of the flow and transport model to the input hydraulic conductivity field. The performance of the various stratified sampling methods, LH, SL, and ME, is compared to that of SR sampling in terms of reproduction of ensemble statistics of hydraulic conductivity and solute concentration for different sample sizes N (numbers of realizations). The results indicate that ME sampling constitutes an equally if not more efficient simulation method than LH and SL sampling, as it can reproduce to a similar extent statistics of the conductivity and concentration fields, yet with smaller sampling variability than SR sampling. References [1] Gutjahr A.L. and Bras R.L. Spatial variability in subsurface flow and transport: A review. Reliability Engineering & System Safety, 42, 293-316, (1993). [2] Helton J.C. and Davis F.J. Latin hypercube sampling and the propagation of uncertainty in analyses of complex systems. Reliability Engineering & System Safety, 81, 23-69, (2003). [3] Switzer P. Multiple simulation of spatial fields. In: Heuvelink G, Lemmens M (eds) Proceedings of the 4th International Symposium on Spatial Accuracy Assessment in Natural Resources and Environmental Sciences, Coronet Books Inc., pp 629?635 (2000).

A Practical Cone-beam CT Scatter Correction Method with Optimized Monte Carlo Simulations for Image-Guided Radiation Therapy

PubMed Central

Xu, Yuan; Bai, Ti; Yan, Hao; Ouyang, Luo; Pompos, Arnold; Wang, Jing; Zhou, Linghong; Jiang, Steve B.; Jia, Xun

2015-01-01

Cone-beam CT (CBCT) has become the standard image guidance tool for patient setup in image-guided radiation therapy. However, due to its large illumination field, scattered photons severely degrade its image quality. While kernel-based scatter correction methods have been used routinely in the clinic, it is still desirable to develop Monte Carlo (MC) simulation-based methods due to their accuracy. However, the high computational burden of the MC method has prevented routine clinical application. This paper reports our recent development of a practical method of MC-based scatter estimation and removal for CBCT. In contrast with conventional MC approaches that estimate scatter signals using a scatter-contaminated CBCT image, our method used a planning CT image for MC simulation, which has the advantages of accurate image intensity and absence of image truncation. In our method, the planning CT was first rigidly registered with the CBCT. Scatter signals were then estimated via MC simulation. After scatter signals were removed from the raw CBCT projections, a corrected CBCT image was reconstructed. The entire workflow was implemented on a GPU platform for high computational efficiency. Strategies such as projection denoising, CT image downsampling, and interpolation along the angular direction were employed to further enhance the calculation speed. We studied the impact of key parameters in the workflow on the resulting accuracy and efficiency, based on which the optimal parameter values were determined. Our method was evaluated in numerical simulation, phantom, and real patient cases. In the simulation cases, our method reduced mean HU errors from 44 HU to 3 HU and from 78 HU to 9 HU in the full-fan and the half-fan cases, respectively. In both the phantom and the patient cases, image artifacts caused by scatter, such as ring artifacts around the bowtie area, were reduced. With all the techniques employed, we achieved computation time of less than 30 sec including the time for both the scatter estimation and CBCT reconstruction steps. The efficacy of our method and its high computational efficiency make our method attractive for clinical use. PMID:25860299

A numerical method for solving the 3D unsteady incompressible Navier Stokes equations in curvilinear domains with complex immersed boundaries

NASA Astrophysics Data System (ADS)

Ge, Liang; Sotiropoulos, Fotis

2007-08-01

A novel numerical method is developed that integrates boundary-conforming grids with a sharp interface, immersed boundary methodology. The method is intended for simulating internal flows containing complex, moving immersed boundaries such as those encountered in several cardiovascular applications. The background domain (e.g. the empty aorta) is discretized efficiently with a curvilinear boundary-fitted mesh while the complex moving immersed boundary (say a prosthetic heart valve) is treated with the sharp-interface, hybrid Cartesian/immersed-boundary approach of Gilmanov and Sotiropoulos [A. Gilmanov, F. Sotiropoulos, A hybrid cartesian/immersed boundary method for simulating flows with 3d, geometrically complex, moving bodies, Journal of Computational Physics 207 (2005) 457-492.]. To facilitate the implementation of this novel modeling paradigm in complex flow simulations, an accurate and efficient numerical method is developed for solving the unsteady, incompressible Navier-Stokes equations in generalized curvilinear coordinates. The method employs a novel, fully-curvilinear staggered grid discretization approach, which does not require either the explicit evaluation of the Christoffel symbols or the discretization of all three momentum equations at cell interfaces as done in previous formulations. The equations are integrated in time using an efficient, second-order accurate fractional step methodology coupled with a Jacobian-free, Newton-Krylov solver for the momentum equations and a GMRES solver enhanced with multigrid as preconditioner for the Poisson equation. Several numerical experiments are carried out on fine computational meshes to demonstrate the accuracy and efficiency of the proposed method for standard benchmark problems as well as for unsteady, pulsatile flow through a curved, pipe bend. To demonstrate the ability of the method to simulate flows with complex, moving immersed boundaries we apply it to calculate pulsatile, physiological flow through a mechanical, bileaflet heart valve mounted in a model straight aorta with an anatomical-like triple sinus.

Path Integral Monte Carlo Simulations of Warm Dense Matter and Plasmas

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

Militzer, Burkhard

2018-01-13

New path integral Monte Carlo simulation (PIMC) techniques will be developed and applied to derive the equation of state (EOS) for the regime of warm dense matter and dense plasmas where existing first-principles methods cannot be applied. While standard density functional theory has been used to accurately predict the structure of many solids and liquids up to temperatures on the order of 10,000 K, this method is not applicable at much higher temperature where electronic excitations become important because the number of partially occupied electronic orbitals reaches intractably large numbers and, more importantly, the use of zero-temperature exchange-correlation functionals introducesmore » an uncontrolled approximation. Here we focus on PIMC methods that become more and more efficient with increasing temperatures and still include all electronic correlation effects. In this approach, electronic excitations increase the efficiency rather than reduce it. While it has commonly been assumed such methods can only be applied to elements without core electrons like hydrogen and helium, we recently showed how to extend PIMC to heavier elements by performing the first PIMC simulations of carbon and water plasmas [Driver, Militzer, Phys. Rev. Lett. 108 (2012) 115502]. Here we propose to continue this important development to extend the reach of PIMC simulations to yet heavier elements and also lower temperatures. The goal is to provide a robust first-principles simulation method that can accurately and efficiently study materials with excited electrons at solid-state densities in order to access parts of the phase diagram such the regime of warm dense matter and plasmas where so far only more approximate, semi-analytical methods could be applied.« less

An efficient and reliable predictive method for fluidized bed simulation

DOE PAGES

Lu, Liqiang; Benyahia, Sofiane; Li, Tingwen

2017-06-13

In past decades, the continuum approach was the only practical technique to simulate large-scale fluidized bed reactors because discrete approaches suffer from the cost of tracking huge numbers of particles and their collisions. This study significantly improved the computation speed of discrete particle methods in two steps: First, the time-driven hard-sphere (TDHS) algorithm with a larger time-step is proposed allowing a speedup of 20-60 times; second, the number of tracked particles is reduced by adopting the coarse-graining technique gaining an additional 2-3 orders of magnitude speedup of the simulations. A new velocity correction term was introduced and validated in TDHSmore » to solve the over-packing issue in dense granular flow. The TDHS was then coupled with the coarse-graining technique to simulate a pilot-scale riser. The simulation results compared well with experiment data and proved that this new approach can be used for efficient and reliable simulations of large-scale fluidized bed systems.« less

An efficient and reliable predictive method for fluidized bed simulation

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

Lu, Liqiang; Benyahia, Sofiane; Li, Tingwen

2017-06-29

In past decades, the continuum approach was the only practical technique to simulate large-scale fluidized bed reactors because discrete approaches suffer from the cost of tracking huge numbers of particles and their collisions. This study significantly improved the computation speed of discrete particle methods in two steps: First, the time-driven hard-sphere (TDHS) algorithm with a larger time-step is proposed allowing a speedup of 20-60 times; second, the number of tracked particles is reduced by adopting the coarse-graining technique gaining an additional 2-3 orders of magnitude speedup of the simulations. A new velocity correction term was introduced and validated in TDHSmore » to solve the over-packing issue in dense granular flow. The TDHS was then coupled with the coarse-graining technique to simulate a pilot-scale riser. The simulation results compared well with experiment data and proved that this new approach can be used for efficient and reliable simulations of large-scale fluidized bed systems.« less

DNS of Flow in a Low-Pressure Turbine Cascade Using a Discontinuous-Galerkin Spectral-Element Method

NASA Technical Reports Server (NTRS)

Garai, Anirban; Diosady, Laslo Tibor; Murman, Scott; Madavan, Nateri

2015-01-01

A new computational capability under development for accurate and efficient high-fidelity direct numerical simulation (DNS) and large eddy simulation (LES) of turbomachinery is described. This capability is based on an entropy-stable Discontinuous-Galerkin spectral-element approach that extends to arbitrarily high orders of spatial and temporal accuracy and is implemented in a computationally efficient manner on a modern high performance computer architecture. A validation study using this method to perform DNS of flow in a low-pressure turbine airfoil cascade are presented. Preliminary results indicate that the method captures the main features of the flow. Discrepancies between the predicted results and the experiments are likely due to the effects of freestream turbulence not being included in the simulation and will be addressed in the final paper.

Efficient visualization of urban spaces

NASA Astrophysics Data System (ADS)

Stamps, A. E.

2012-10-01

This chapter presents a new method for calculating efficiency and applies that method to the issues of selecting simulation media and evaluating the contextual fit of new buildings in urban spaces. The new method is called "meta-analysis". A meta-analytic review of 967 environments indicated that static color simulations are the most efficient media for visualizing urban spaces. For contextual fit, four original experiments are reported on how strongly five factors influence visual appeal of a street: architectural style, trees, height of a new building relative to the heights of existing buildings, setting back a third story, and distance. A meta-analysis of these four experiments and previous findings, covering 461 environments, indicated that architectural style, trees, and height had effects strong enough to warrant implementation, but the effects of setting back third stories and distance were too small to warrant implementation.

An integrated algorithm for hypersonic fluid-thermal-structural numerical simulation

NASA Astrophysics Data System (ADS)

Li, Jia-Wei; Wang, Jiang-Feng

2018-05-01

In this paper, a fluid-structural-thermal integrated method is presented based on finite volume method. A unified integral equations system is developed as the control equations for physical process of aero-heating and structural heat transfer. The whole physical field is discretized by using an up-wind finite volume method. To demonstrate its capability, the numerical simulation of Mach 6.47 flow over stainless steel cylinder shows a good agreement with measured values, and this method dynamically simulates the objective physical processes. Thus, the integrated algorithm proves to be efficient and reliable.

An integrate-over-temperature approach for enhanced sampling.

PubMed

Gao, Yi Qin

2008-02-14

A simple method is introduced to achieve efficient random walking in the energy space in molecular dynamics simulations which thus enhances the sampling over a large energy range. The approach is closely related to multicanonical and replica exchange simulation methods in that it allows configurations of the system to be sampled in a wide energy range by making use of Boltzmann distribution functions at multiple temperatures. A biased potential is quickly generated using this method and is then used in accelerated molecular dynamics simulations.

Calibration of DEM parameters on shear test experiments using Kriging method

NASA Astrophysics Data System (ADS)

Bednarek, Xavier; Martin, Sylvain; Ndiaye, Abibatou; Peres, Véronique; Bonnefoy, Olivier

2017-06-01

Calibration of powder mixing simulation using Discrete-Element-Method is still an issue. Achieving good agreement with experimental results is difficult because time-efficient use of DEM involves strong assumptions. This work presents a methodology to calibrate DEM parameters using Efficient Global Optimization (EGO) algorithm based on Kriging interpolation method. Classical shear test experiments are used as calibration experiments. The calibration is made on two parameters - Young modulus and friction coefficient. The determination of the minimal number of grains that has to be used is a critical step. Simulations of a too small amount of grains would indeed not represent the realistic behavior of powder when using huge amout of grains will be strongly time consuming. The optimization goal is the minimization of the objective function which is the distance between simulated and measured behaviors. The EGO algorithm uses the maximization of the Expected Improvement criterion to find next point that has to be simulated. This stochastic criterion handles with the two interpolations made by the Kriging method : prediction of the objective function and estimation of the error made. It is thus able to quantify the improvement in the minimization that new simulations at specified DEM parameters would lead to.

Simulation assisted characterization of kaolinite-methanol intercalation complexes synthesized using cost-efficient homogenization method

NASA Astrophysics Data System (ADS)

Makó, Éva; Kovács, András; Ható, Zoltán; Kristóf, Tamás

2015-12-01

Recent experimental and simulation findings with kaolinite-methanol intercalation complexes raised the question of the existence of more stable structures in wet and dry state, which has not been fully cleared up yet. Experimental and molecular simulation analyses were used to investigate different types of kaolinite-methanol complexes, revealing their real structures. Cost-efficient homogenization methods were applied to synthesize the kaolinite-dimethyl sulfoxide and kaolinite-urea pre-intercalation complexes of the kaolinite-methanol ones. The tested homogenization method required an order of magnitude lower amount of reagents than the generally applied solution method. The influence of the type of pre-intercalated molecules and of the wetting or drying (at room temperature and at 150 °C) procedure on the intercalation was characterized experimentally by X-ray diffraction and thermal analysis. Consistent with the suggestion from the present simulations, 1.12-nm and 0.83-nm stable kaolinite-methanol complexes were identified. For these complexes, our molecular simulations predict either single-layered structures of mobile methanol/water molecules or non-intercalated structures of methoxy-functionalized kaolinite. We found that the methoxy-modified kaolinite can easily be intercalated by liquid methanol.

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

Brown, K. A.; Schoefer, V.; Tomizawa, M.

The new accelerator complex at J-PARC will operate with both high energy and very high intensity proton beams. With a design slow extraction efficiency of greater than 99% this facility will still be depositing significant beam power onto accelerator components [2]. To achieve even higher efficiencies requires some new ideas. The design of the extraction system and the accelerator lattice structure leaves little room for improvement using conventional techniques. In this report we will present one method for improving the slow extraction efficiency at J-PARC by adding duodecapoles or octupoles to the slow extraction system. We will review the theorymore » of resonant extraction, describe simulation methods, and present the results of detailed simulations. From our investigations we find that we can improve extraction efficiency and thereby reduce the level of residual activation in the accelerator components and surrounding shielding.« less

A compressible multiphase framework for simulating supersonic atomization

NASA Astrophysics Data System (ADS)

Regele, Jonathan D.; Garrick, Daniel P.; Hosseinzadeh-Nik, Zahra; Aslani, Mohamad; Owkes, Mark

2016-11-01

The study of atomization in supersonic combustors is critical in designing efficient and high performance scramjets. Numerical methods incorporating surface tension effects have largely focused on the incompressible regime as most atomization applications occur at low Mach numbers. Simulating surface tension effects in high speed compressible flow requires robust numerical methods that can handle discontinuities caused by both material interfaces and shocks. A shock capturing/diffused interface method is developed to simulate high-speed compressible gas-liquid flows with surface tension effects using the five-equation model. This includes developments that account for the interfacial pressure jump that occurs in the presence of surface tension. A simple and efficient method for computing local interface curvature is developed and an acoustic non-dimensional scaling for the surface tension force is proposed. The method successfully captures a variety of droplet breakup modes over a range of Weber numbers and demonstrates the impact of surface tension in countering droplet deformation in both subsonic and supersonic cross flows.

Calibration of 4π NaI(Tl) detectors with coincidence summing correction using new numerical procedure and ANGLE4 software

NASA Astrophysics Data System (ADS)

Badawi, Mohamed S.; Jovanovic, Slobodan I.; Thabet, Abouzeid A.; El-Khatib, Ahmed M.; Dlabac, Aleksandar D.; Salem, Bohaysa A.; Gouda, Mona M.; Mihaljevic, Nikola N.; Almugren, Kholud S.; Abbas, Mahmoud I.

2017-03-01

The 4π NaI(Tl) γ-ray detectors are consisted of the well cavity with cylindrical cross section, and the enclosing geometry of measurements with large detection angle. This leads to exceptionally high efficiency level and a significant coincidence summing effect, much more than a single cylindrical or coaxial detector especially in very low activity measurements. In the present work, the detection effective solid angle in addition to both full-energy peak and total efficiencies of well-type detectors, were mainly calculated by the new numerical simulation method (NSM) and ANGLE4 software. To obtain the coincidence summing correction factors through the previously mentioned methods, the simulation of the coincident emission of photons was modeled mathematically, based on the analytical equations and complex integrations over the radioactive volumetric sources including the self-attenuation factor. The measured full-energy peak efficiencies and correction factors were done by using 152Eu, where an exact adjustment is required for the detector efficiency curve, because neglecting the coincidence summing effect can make the results inconsistent with the whole. These phenomena, in general due to the efficiency calibration process and the coincidence summing corrections, appear jointly. The full-energy peak and the total efficiencies from the two methods typically agree with discrepancy 10%. The discrepancy between the simulation, ANGLE4 and measured full-energy peak after corrections for the coincidence summing effect was on the average, while not exceeding 14%. Therefore, this technique can be easily applied in establishing the efficiency calibration curves of well-type detectors.

High performance computation of radiative transfer equation using the finite element method

NASA Astrophysics Data System (ADS)

Badri, M. A.; Jolivet, P.; Rousseau, B.; Favennec, Y.

2018-05-01

This article deals with an efficient strategy for numerically simulating radiative transfer phenomena using distributed computing. The finite element method alongside the discrete ordinate method is used for spatio-angular discretization of the monochromatic steady-state radiative transfer equation in an anisotropically scattering media. Two very different methods of parallelization, angular and spatial decomposition methods, are presented. To do so, the finite element method is used in a vectorial way. A detailed comparison of scalability, performance, and efficiency on thousands of processors is established for two- and three-dimensional heterogeneous test cases. Timings show that both algorithms scale well when using proper preconditioners. It is also observed that our angular decomposition scheme outperforms our domain decomposition method. Overall, we perform numerical simulations at scales that were previously unattainable by standard radiative transfer equation solvers.

Accelerated molecular dynamics: A promising and efficient simulation method for biomolecules

NASA Astrophysics Data System (ADS)

Hamelberg, Donald; Mongan, John; McCammon, J. Andrew

2004-06-01

Many interesting dynamic properties of biological molecules cannot be simulated directly using molecular dynamics because of nanosecond time scale limitations. These systems are trapped in potential energy minima with high free energy barriers for large numbers of computational steps. The dynamic evolution of many molecular systems occurs through a series of rare events as the system moves from one potential energy basin to another. Therefore, we have proposed a robust bias potential function that can be used in an efficient accelerated molecular dynamics approach to simulate the transition of high energy barriers without any advance knowledge of the location of either the potential energy wells or saddle points. In this method, the potential energy landscape is altered by adding a bias potential to the true potential such that the escape rates from potential wells are enhanced, which accelerates and extends the time scale in molecular dynamics simulations. Our definition of the bias potential echoes the underlying shape of the potential energy landscape on the modified surface, thus allowing for the potential energy minima to be well defined, and hence properly sampled during the simulation. We have shown that our approach, which can be extended to biomolecules, samples the conformational space more efficiently than normal molecular dynamics simulations, and converges to the correct canonical distribution.

Subtle Monte Carlo Updates in Dense Molecular Systems.

PubMed

Bottaro, Sandro; Boomsma, Wouter; E Johansson, Kristoffer; Andreetta, Christian; Hamelryck, Thomas; Ferkinghoff-Borg, Jesper

2012-02-14

Although Markov chain Monte Carlo (MC) simulation is a potentially powerful approach for exploring conformational space, it has been unable to compete with molecular dynamics (MD) in the analysis of high density structural states, such as the native state of globular proteins. Here, we introduce a kinetic algorithm, CRISP, that greatly enhances the sampling efficiency in all-atom MC simulations of dense systems. The algorithm is based on an exact analytical solution to the classic chain-closure problem, making it possible to express the interdependencies among degrees of freedom in the molecule as correlations in a multivariate Gaussian distribution. We demonstrate that our method reproduces structural variation in proteins with greater efficiency than current state-of-the-art Monte Carlo methods and has real-time simulation performance on par with molecular dynamics simulations. The presented results suggest our method as a valuable tool in the study of molecules in atomic detail, offering a potential alternative to molecular dynamics for probing long time-scale conformational transitions.

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.

Multiscale Reactive Molecular Dynamics

DTIC Science & Technology

2012-08-15

biology cannot be described without considering electronic and nuclear-level dynamics and their coupling to slower, cooperative motions of the system ...coupling to slower, cooperative motions of the system . These inherently multiscale problems require computationally efficient and accurate methods to...condensed phase systems with computational efficiency orders of magnitudes greater than currently possible with ab initio simulation methods, thus

Network-based simulation of aircraft at gates in airport terminals

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

Cheng, Y.

1998-03-01

Simulation is becoming an essential tool for planning, design, and management of airport facilities. A simulation of aircraft at gates at an airport can be applied for various periodically performed applications, relating to the dynamic behavior of aircraft at gates in airport terminals for analyses, evaluations, and decision supports. Conventionally, such simulations are implemented using an event-driven method. For a more efficient simulation, this paper proposes a network-based method. The basic idea is to transform all the sequence constraint relations of aircraft at gates into a network. The simulation is done by calculating the longest path to all the nodesmore » in the network. The effect of the algorithm of the proposed method has been examined by experiments, and the superiority of the proposed method over the event-driven method is revealed through comprehensive comparisons of their overall simulation performance.« less

Some Developments of the Equilibrium Particle Simulation Method for the Direct Simulation of Compressible Flows

NASA Technical Reports Server (NTRS)

Macrossan, M. N.

1995-01-01

The direct simulation Monte Carlo (DSMC) method is the established technique for the simulation of rarefied gas flows. In some flows of engineering interest, such as occur for aero-braking spacecraft in the upper atmosphere, DSMC can become prohibitively expensive in CPU time because some regions of the flow, particularly on the windward side of blunt bodies, become collision dominated. As an alternative to using a hybrid DSMC and continuum gas solver (Euler or Navier-Stokes solver) this work is aimed at making the particle simulation method efficient in the high density regions of the flow. A high density, infinite collision rate limit of DSMC, the Equilibrium Particle Simulation method (EPSM) was proposed some 15 years ago. EPSM is developed here for the flow of a gas consisting of many different species of molecules and is shown to be computationally efficient (compared to DSMC) for high collision rate flows. It thus offers great potential as part of a hybrid DSMC/EPSM code which could handle flows in the transition regime between rarefied gas flows and fully continuum flows. As a first step towards this goal a pure EPSM code is described. The next step of combining DSMC and EPSM is not attempted here but should be straightforward. EPSM and DSMC are applied to Taylor-Couette flow with Kn = 0.02 and 0.0133 and S(omega) = 3). Toroidal vortices develop for both methods but some differences are found, as might be expected for the given flow conditions. EPSM appears to be less sensitive to the sequence of random numbers used in the simulation than is DSMC and may also be more dissipative. The question of the origin and the magnitude of the dissipation in EPSM is addressed. It is suggested that this analysis is also relevant to DSMC when the usual accuracy requirements on the cell size and decoupling time step are relaxed in the interests of computational efficiency.

Energy Efficient Operation of Ammonia Refrigeration Systems

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

Mohammed, Abdul Qayyum; Wenning, Thomas J; Sever, Franc

Ammonia refrigeration systems typically offer many energy efficiency opportunities because of their size and complexity. This paper develops a model for simulating single-stage ammonia refrigeration systems, describes common energy saving opportunities, and uses the model to quantify those opportunities. The simulation model uses data that are typically available during site visits to ammonia refrigeration plants and can be calibrated to actual consumption and performance data if available. Annual electricity consumption for a base-case ammonia refrigeration system is simulated. The model is then used to quantify energy savings for six specific energy efficiency opportunities; reduce refrigeration load, increase suction pressure, employmore » dual suction, decrease minimum head pressure set-point, increase evaporative condenser capacity, and reclaim heat. Methods and considerations for achieving each saving opportunity are discussed. The model captures synergistic effects that result when more than one component or parameter is changed. This methodology represents an effective method to model and quantify common energy saving opportunities in ammonia refrigeration systems. The results indicate the range of savings that might be expected from common energy efficiency opportunities.« less

Deployment Simulation Methods for Ultra-Lightweight Inflatable Structures

NASA Technical Reports Server (NTRS)

Wang, John T.; Johnson, Arthur R.

2003-01-01

Two dynamic inflation simulation methods are employed for modeling the deployment of folded thin-membrane tubes. The simulations are necessary because ground tests include gravity effects and may poorly represent deployment in space. The two simulation methods are referred to as the Control Volume (CV) method and the Arbitrary Lagrangian Eulerian (ALE) method. They are available in the LS-DYNA nonlinear dynamic finite element code. Both methods are suitable for modeling the interactions between the inflation gas and the thin-membrane tube structures. The CV method only considers the pressure induced by the inflation gas in the simulation, while the ALE method models the actual flow of the inflation gas. Thus, the transient fluid properties at any location within the tube can be predicted by the ALE method. Deployment simulations of three packaged tube models; namely coiled, Z-folded, and telescopically-folded configurations, are performed. Results predicted by both methods for the telescopically-folded configuration are correlated and computational efficiency issues are discussed.

Modeling the electrophoretic separation of short biological molecules in nanofluidic devices

NASA Astrophysics Data System (ADS)

Fayad, Ghassan; Hadjiconstantinou, Nicolas

2010-11-01

Via comparisons with Brownian Dynamics simulations of the worm-like-chain and rigid-rod models, and the experimental results of Fu et al. [Phys. Rev. Lett., 97, 018103 (2006)], we demonstrate that, for the purposes of low-to-medium field electrophoretic separation in periodic nanofilter arrays, sufficiently short biomolecules can be modeled as point particles, with their orientational degrees of freedom accounted for using partition coefficients. This observation is used in the present work to build a particularly simple and efficient Brownian Dynamics simulation method. Particular attention is paid to the model's ability to quantitatively capture experimental results using realistic values of all physical parameters. A variance-reduction method is developed for efficiently simulating arbitrarily small forcing electric fields.

Research on tactical information display technology for interactive virtual cockpit

NASA Astrophysics Data System (ADS)

Sun, Zhongyun; Tian, Tao; Su, Feng

2018-04-01

Based on a fact that traditional tactical information display technology suffers from disadvantages of a large number of data to be transferred and low plotting efficiency in an interactive virtual cockpit, a GID protocol-based simulation has been designed. This method dissolves complex tactical information screens into basic plotting units. The indication of plotting units is controlled via the plotting commands, which solves the incompatibility between the tactical information display in traditional simulation and the desktop-based virtual simulation training system. Having been used in desktop systems for helicopters, fighters, and transporters, this method proves to be scientific and reasonable in design and simple and efficient in usage, which exerts a significant value in establishing aviation equipment technology support training products.

Design method of high-efficient 
LED headlamp lens.

PubMed

Chen, Fei; Wang, Kai; Qin, Zong; Wu, Dan; Luo, Xiaobing; Liu, Sheng

2010-09-27

Low optical efficiency of light-emitting diode (LED) based headlamp is one of the most important issues to obstruct applications of LEDs in headlamp. An effective high-efficient LED headlamp freeform lens design method is introduced in this paper. A low-beam lens and a high-beam lens for LED headlamp are designed according to this method. Monte Carlo ray tracing simulation results demonstrate that the LED headlamp with these two lenses can fully comply with the ECE regulation without any other lens or reflector. Moreover, optical efficiencies of both these two lenses are more than 88% in theory.

Optimization of output power and transmission efficiency of magnetically coupled resonance wireless power transfer system

NASA Astrophysics Data System (ADS)

Yan, Rongge; Guo, Xiaoting; Cao, Shaoqing; Zhang, Changgeng

2018-05-01

Magnetically coupled resonance (MCR) wireless power transfer (WPT) system is a promising technology in electric energy transmission. But, if its system parameters are designed unreasonably, output power and transmission efficiency will be low. Therefore, optimized parameters design of MCR WPT has important research value. In the MCR WPT system with designated coil structure, the main parameters affecting output power and transmission efficiency are the distance between the coils, the resonance frequency and the resistance of the load. Based on the established mathematical model and the differential evolution algorithm, the change of output power and transmission efficiency with parameters can be simulated. From the simulation results, it can be seen that output power and transmission efficiency of the two-coil MCR WPT system and four-coil one with designated coil structure are improved. The simulation results confirm the validity of the optimization method for MCR WPT system with designated coil structure.

Petascale turbulence simulation using a highly parallel fast multipole method on GPUs

NASA Astrophysics Data System (ADS)

Yokota, Rio; Barba, L. A.; Narumi, Tetsu; Yasuoka, Kenji

2013-03-01

This paper reports large-scale direct numerical simulations of homogeneous-isotropic fluid turbulence, achieving sustained performance of 1.08 petaflop/s on GPU hardware using single precision. The simulations use a vortex particle method to solve the Navier-Stokes equations, with a highly parallel fast multipole method (FMM) as numerical engine, and match the current record in mesh size for this application, a cube of 40963 computational points solved with a spectral method. The standard numerical approach used in this field is the pseudo-spectral method, relying on the FFT algorithm as the numerical engine. The particle-based simulations presented in this paper quantitatively match the kinetic energy spectrum obtained with a pseudo-spectral method, using a trusted code. In terms of parallel performance, weak scaling results show the FMM-based vortex method achieving 74% parallel efficiency on 4096 processes (one GPU per MPI process, 3 GPUs per node of the TSUBAME-2.0 system). The FFT-based spectral method is able to achieve just 14% parallel efficiency on the same number of MPI processes (using only CPU cores), due to the all-to-all communication pattern of the FFT algorithm. The calculation time for one time step was 108 s for the vortex method and 154 s for the spectral method, under these conditions. Computing with 69 billion particles, this work exceeds by an order of magnitude the largest vortex-method calculations to date.

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

Balsa Terzic, Gabriele Bassi

In this paper we discuss representations of charge particle densities in particle-in-cell (PIC) simulations, analyze the sources and profiles of the intrinsic numerical noise, and present efficient methods for their removal. We devise two alternative estimation methods for charged particle distribution which represent significant improvement over the Monte Carlo cosine expansion used in the 2d code of Bassi, designed to simulate coherent synchrotron radiation (CSR) in charged particle beams. The improvement is achieved by employing an alternative beam density estimation to the Monte Carlo cosine expansion. The representation is first binned onto a finite grid, after which two grid-based methodsmore » are employed to approximate particle distributions: (i) truncated fast cosine transform (TFCT); and (ii) thresholded wavelet transform (TWT). We demonstrate that these alternative methods represent a staggering upgrade over the original Monte Carlo cosine expansion in terms of efficiency, while the TWT approximation also provides an appreciable improvement in accuracy. The improvement in accuracy comes from a judicious removal of the numerical noise enabled by the wavelet formulation. The TWT method is then integrated into Bassi's CSR code, and benchmarked against the original version. We show that the new density estimation method provides a superior performance in terms of efficiency and spatial resolution, thus enabling high-fidelity simulations of CSR effects, including microbunching instability.« less

An analytical method to simulate the H I 21-cm visibility signal for intensity mapping experiments

NASA Astrophysics Data System (ADS)

Sarkar, Anjan Kumar; Bharadwaj, Somnath; Marthi, Visweshwar Ram

2018-01-01

Simulations play a vital role in testing and validating H I 21-cm power spectrum estimation techniques. Conventional methods use techniques like N-body simulations to simulate the sky signal which is then passed through a model of the instrument. This makes it necessary to simulate the H I distribution in a large cosmological volume, and incorporate both the light-cone effect and the telescope's chromatic response. The computational requirements may be particularly large if one wishes to simulate many realizations of the signal. In this paper, we present an analytical method to simulate the H I visibility signal. This is particularly efficient if one wishes to simulate a large number of realizations of the signal. Our method is based on theoretical predictions of the visibility correlation which incorporate both the light-cone effect and the telescope's chromatic response. We have demonstrated this method by applying it to simulate the H I visibility signal for the upcoming Ooty Wide Field Array Phase I.

Efficiency of Health Care Production in Low-Resource Settings: A Monte-Carlo Simulation to Compare the Performance of Data Envelopment Analysis, Stochastic Distance Functions, and an Ensemble Model

PubMed Central

Giorgio, Laura Di; Flaxman, Abraham D.; Moses, Mark W.; Fullman, Nancy; Hanlon, Michael; Conner, Ruben O.; Wollum, Alexandra; Murray, Christopher J. L.

2016-01-01

Low-resource countries can greatly benefit from even small increases in efficiency of health service provision, supporting a strong case to measure and pursue efficiency improvement in low- and middle-income countries (LMICs). However, the knowledge base concerning efficiency measurement remains scarce for these contexts. This study shows that current estimation approaches may not be well suited to measure technical efficiency in LMICs and offers an alternative approach for efficiency measurement in these settings. We developed a simulation environment which reproduces the characteristics of health service production in LMICs, and evaluated the performance of Data Envelopment Analysis (DEA) and Stochastic Distance Function (SDF) for assessing efficiency. We found that an ensemble approach (ENS) combining efficiency estimates from a restricted version of DEA (rDEA) and restricted SDF (rSDF) is the preferable method across a range of scenarios. This is the first study to analyze efficiency measurement in a simulation setting for LMICs. Our findings aim to heighten the validity and reliability of efficiency analyses in LMICs, and thus inform policy dialogues about improving the efficiency of health service production in these settings. PMID:26812685

An efficient formulation of robot arm dynamics for control and computer simulation

NASA Astrophysics Data System (ADS)

Lee, C. S. G.; Nigam, R.

This paper describes an efficient formulation of the dynamic equations of motion of industrial robots based on the Lagrange formulation of d'Alembert's principle. This formulation, as applied to a PUMA robot arm, results in a set of closed form second order differential equations with cross product terms. They are not as efficient in computation as those formulated by the Newton-Euler method, but provide a better analytical model for control analysis and computer simulation. Computational complexities of this dynamic model together with other models are tabulated for discussion.

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.

Interface-Resolving Simulation of Collision Efficiency of Cloud Droplets

NASA Astrophysics Data System (ADS)

Wang, Lian-Ping; Peng, Cheng; Rosa, Bodgan; Onishi, Ryo

2017-11-01

Small-scale air turbulence could enhance the geometric collision rate of cloud droplets while large-scale air turbulence could augment the diffusional growth of cloud droplets. Air turbulence could also enhance the collision efficiency of cloud droplets. Accurate simulation of collision efficiency, however, requires capture of the multi-scale droplet-turbulence and droplet-droplet interactions, which has only been partially achieved in the recent past using the hybrid direct numerical simulation (HDNS) approach. % where Stokes disturbance flow is assumed. The HDNS approach has two major drawbacks: (1) the short-range droplet-droplet interaction is not treated rigorously; (2) the finite-Reynolds number correction to the collision efficiency is not included. In this talk, using two independent numerical methods, we will develop an interface-resolved simulation approach in which the disturbance flows are directly resolved numerically, combined with a rigorous lubrication correction model for near-field droplet-droplet interaction. This multi-scale approach is first used to study the effect of finite flow Reynolds numbers on the droplet collision efficiency in still air. Our simulation results show a significant finite-Re effect on collision efficiency when the droplets are of similar sizes. Preliminary results on integrating this approach in a turbulent flow laden with droplets will also be presented. This work is partially supported by the National Science Foundation.

Parallel computing method for simulating hydrological processesof large rivers under climate change

NASA Astrophysics Data System (ADS)

Wang, H.; Chen, Y.

2016-12-01

Climate change is one of the proverbial global environmental problems in the world.Climate change has altered the watershed hydrological processes in time and space distribution, especially in worldlarge rivers.Watershed hydrological process simulation based on physically based distributed hydrological model can could have better results compared with the lumped models.However, watershed hydrological process simulation includes large amount of calculations, especially in large rivers, thus needing huge computing resources that may not be steadily available for the researchers or at high expense, this seriously restricted the research and application. To solve this problem, the current parallel method are mostly parallel computing in space and time dimensions.They calculate the natural features orderly thatbased on distributed hydrological model by grid (unit, a basin) from upstream to downstream.This articleproposes ahigh-performancecomputing method of hydrological process simulation with high speedratio and parallel efficiency.It combinedthe runoff characteristics of time and space of distributed hydrological model withthe methods adopting distributed data storage, memory database, distributed computing, parallel computing based on computing power unit.The method has strong adaptability and extensibility,which means it canmake full use of the computing and storage resources under the condition of limited computing resources, and the computing efficiency can be improved linearly with the increase of computing resources .This method can satisfy the parallel computing requirements ofhydrological process simulation in small, medium and large rivers.

Improving the iterative Linear Interaction Energy approach using automated recognition of configurational transitions.

PubMed

Vosmeer, C Ruben; Kooi, Derk P; Capoferri, Luigi; Terpstra, Margreet M; Vermeulen, Nico P E; Geerke, Daan P

2016-01-01

Recently an iterative method was proposed to enhance the accuracy and efficiency of ligand-protein binding affinity prediction through linear interaction energy (LIE) theory. For ligand binding to flexible Cytochrome P450s (CYPs), this method was shown to decrease the root-mean-square error and standard deviation of error prediction by combining interaction energies of simulations starting from different conformations. Thereby, different parts of protein-ligand conformational space are sampled in parallel simulations. The iterative LIE framework relies on the assumption that separate simulations explore different local parts of phase space, and do not show transitions to other parts of configurational space that are already covered in parallel simulations. In this work, a method is proposed to (automatically) detect such transitions during the simulations that are performed to construct LIE models and to predict binding affinities. Using noise-canceling techniques and splines to fit time series of the raw data for the interaction energies, transitions during simulation between different parts of phase space are identified. Boolean selection criteria are then applied to determine which parts of the interaction energy trajectories are to be used as input for the LIE calculations. Here we show that this filtering approach benefits the predictive quality of our previous CYP 2D6-aryloxypropanolamine LIE model. In addition, an analysis is performed of the gain in computational efficiency that can be obtained from monitoring simulations using the proposed filtering method and by prematurely terminating simulations accordingly.

Structural, thermodynamic, and electrical properties of polar fluids and ionic solutions on a hypersphere: Results of simulations

NASA Astrophysics Data System (ADS)

Caillol, J. M.; Levesque, D.

1992-01-01

The reliability and the efficiency of a new method suitable for the simulations of dielectric fluids and ionic solutions is established by numerical computations. The efficiency depends on the use of a simulation cell which is the surface of a four-dimensional sphere. The reliability originates from a charge-charge potential solution of the Poisson equation in this confining volume. The computation time, for systems of a few hundred molecules, is reduced by a factor of 2 or 3 compared to this of a simulation performed in a cubic volume with periodic boundary conditions and the Ewald charge-charge potential.

Collaborative simulation method with spatiotemporal synchronization process control

NASA Astrophysics Data System (ADS)

Zou, Yisheng; Ding, Guofu; Zhang, Weihua; Zhang, Jian; Qin, Shengfeng; Tan, John Kian

2016-10-01

When designing a complex mechatronics system, such as high speed trains, it is relatively difficult to effectively simulate the entire system's dynamic behaviors because it involves multi-disciplinary subsystems. Currently,a most practical approach for multi-disciplinary simulation is interface based coupling simulation method, but it faces a twofold challenge: spatial and time unsynchronizations among multi-directional coupling simulation of subsystems. A new collaborative simulation method with spatiotemporal synchronization process control is proposed for coupling simulating a given complex mechatronics system across multiple subsystems on different platforms. The method consists of 1) a coupler-based coupling mechanisms to define the interfacing and interaction mechanisms among subsystems, and 2) a simulation process control algorithm to realize the coupling simulation in a spatiotemporal synchronized manner. The test results from a case study show that the proposed method 1) can certainly be used to simulate the sub-systems interactions under different simulation conditions in an engineering system, and 2) effectively supports multi-directional coupling simulation among multi-disciplinary subsystems. This method has been successfully applied in China high speed train design and development processes, demonstrating that it can be applied in a wide range of engineering systems design and simulation with improved efficiency and effectiveness.

Phase Space Approach to Dynamics of Interacting Fermions

NASA Astrophysics Data System (ADS)

Davidson, Shainen; Sels, Dries; Kasper, Valentin; Polkovnikov, Anatoli

Understanding the behavior of interacting fermions is of fundamental interest in many fields ranging from condensed matter to high energy physics. Developing numerically efficient and accurate simulation methods is an indispensable part of this. Already in equilibrium, fermions are notoriously hard to handle due to the sign problem. Out of equilibrium, an important outstanding problem is the efficient numerical simulation of the dynamics of these systems. In this work we develop a new semiclassical phase-space approach (a.k.a. the truncated Wigner approximation) for simulating the dynamics of interacting lattice fermions in arbitrary dimensions. We demonstrate the strength of the method by comparing the results to exact diagonalization (ED) on small 1D and 2D systems. We furthermore present results on Many-Body Localized (MBL) systems in 1D and 2D, and demonstrate how the method can be used to determine the MBL transition.

Efficient Meshfree Large Deformation Simulation of Rainfall Induced Soil Slope Failure

NASA Astrophysics Data System (ADS)

Wang, Dongdong; Li, Ling

2010-05-01

An efficient Lagrangian Galerkin meshfree framework is presented for large deformation simulation of rainfall-induced soil slope failure. Detailed coupled soil-rainfall seepage equations are given for the proposed formulation. This nonlinear meshfree formulation is featured by the Lagrangian stabilized conforming nodal integration method where the low cost nature of nodal integration approach is kept and at the same time the numerical stability is maintained. The initiation and evolution of progressive failure in the soil slope is modeled by the coupled constitutive equations of isotropic damage and Drucker-Prager pressure-dependent plasticity. The gradient smoothing in the stabilized conforming integration also serves as a non-local regularization of material instability and consequently the present method is capable of effectively capture the shear band failure. The efficacy of the present method is demonstrated by simulating the rainfall-induced failure of two typical soil slopes.

A frequency dependent preconditioned wavelet method for atmospheric tomography

NASA Astrophysics Data System (ADS)

Yudytskiy, Mykhaylo; Helin, Tapio; Ramlau, Ronny

2013-12-01

Atmospheric tomography, i.e. the reconstruction of the turbulence in the atmosphere, is a main task for the adaptive optics systems of the next generation telescopes. For extremely large telescopes, such as the European Extremely Large Telescope, this problem becomes overly complex and an efficient algorithm is needed to reduce numerical costs. Recently, a conjugate gradient method based on wavelet parametrization of turbulence layers was introduced [5]. An iterative algorithm can only be numerically efficient when the number of iterations required for a sufficient reconstruction is low. A way to achieve this is to design an efficient preconditioner. In this paper we propose a new frequency-dependent preconditioner for the wavelet method. In the context of a multi conjugate adaptive optics (MCAO) system simulated on the official end-to-end simulation tool OCTOPUS of the European Southern Observatory we demonstrate robustness and speed of the preconditioned algorithm. We show that three iterations are sufficient for a good reconstruction.

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.

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.

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.

Monte Carlo simulation of gamma-ray interactions in an over-square high-purity germanium detector for in-vivo measurements

NASA Astrophysics Data System (ADS)

Saizu, Mirela Angela

2016-09-01

The developments of high-purity germanium detectors match very well the requirements of the in-vivo human body measurements regarding the gamma energy ranges of the radionuclides intended to be measured, the shape of the extended radioactive sources, and the measurement geometries. The Whole Body Counter (WBC) from IFIN-HH is based on an “over-square” high-purity germanium detector (HPGe) to perform accurate measurements of the incorporated radionuclides emitting X and gamma rays in the energy range of 10 keV-1500 keV, under conditions of good shielding, suitable collimation, and calibration. As an alternative to the experimental efficiency calibration method consisting of using reference calibration sources with gamma energy lines that cover all the considered energy range, it is proposed to use the Monte Carlo method for the efficiency calibration of the WBC using the radiation transport code MCNP5. The HPGe detector was modelled and the gamma energy lines of 241Am, 57Co, 133Ba, 137Cs, 60Co, and 152Eu were simulated in order to obtain the virtual efficiency calibration curve of the WBC. The Monte Carlo method was validated by comparing the simulated results with the experimental measurements using point-like sources. For their optimum matching, the impact of the variation of the front dead layer thickness and of the detector photon absorbing layers materials on the HPGe detector efficiency was studied, and the detector’s model was refined. In order to perform the WBC efficiency calibration for realistic people monitoring, more numerical calculations were generated simulating extended sources of specific shape according to the standard man characteristics.

Efficient parallelization of analytic bond-order potentials for large-scale atomistic simulations

NASA Astrophysics Data System (ADS)

Teijeiro, C.; Hammerschmidt, T.; Drautz, R.; Sutmann, G.

2016-07-01

Analytic bond-order potentials (BOPs) provide a way to compute atomistic properties with controllable accuracy. For large-scale computations of heterogeneous compounds at the atomistic level, both the computational efficiency and memory demand of BOP implementations have to be optimized. Since the evaluation of BOPs is a local operation within a finite environment, the parallelization concepts known from short-range interacting particle simulations can be applied to improve the performance of these simulations. In this work, several efficient parallelization methods for BOPs that use three-dimensional domain decomposition schemes are described. The schemes are implemented into the bond-order potential code BOPfox, and their performance is measured in a series of benchmarks. Systems of up to several millions of atoms are simulated on a high performance computing system, and parallel scaling is demonstrated for up to thousands of processors.

An efficiency improvement in warehouse operation using simulation analysis

NASA Astrophysics Data System (ADS)

Samattapapong, N.

2017-11-01

In general, industry requires an efficient system for warehouse operation. There are many important factors that must be considered when designing an efficient warehouse system. The most important is an effective warehouse operation system that can help transfer raw material, reduce costs and support transportation. By all these factors, researchers are interested in studying about work systems and warehouse distribution. We start by collecting the important data for storage, such as the information on products, information on size and location, information on data collection and information on production, and all this information to build simulation model in Flexsim® simulation software. The result for simulation analysis found that the conveyor belt was a bottleneck in the warehouse operation. Therefore, many scenarios to improve that problem were generated and testing through simulation analysis process. The result showed that an average queuing time was reduced from 89.8% to 48.7% and the ability in transporting the product increased from 10.2% to 50.9%. Thus, it can be stated that this is the best method for increasing efficiency in the warehouse operation.

Compressive Spectral Method for the Simulation of the Nonlinear Gravity Waves

PubMed Central

Bayındır, Cihan

2016-01-01

In this paper an approach for decreasing the computational effort required for the spectral simulations of the fully nonlinear ocean waves is introduced. The proposed approach utilizes the compressive sampling algorithm and depends on the idea of using a smaller number of spectral components compared to the classical spectral method. After performing the time integration with a smaller number of spectral components and using the compressive sampling technique, it is shown that the ocean wave field can be reconstructed with a significantly better efficiency compared to the classical spectral method. For the sparse ocean wave model in the frequency domain the fully nonlinear ocean waves with Jonswap spectrum is considered. By implementation of a high-order spectral method it is shown that the proposed methodology can simulate the linear and the fully nonlinear ocean waves with negligible difference in the accuracy and with a great efficiency by reducing the computation time significantly especially for large time evolutions. PMID:26911357

Uncertainty quantification-based robust aerodynamic optimization of laminar flow nacelle

NASA Astrophysics Data System (ADS)

Xiong, Neng; Tao, Yang; Liu, Zhiyong; Lin, Jun

2018-05-01

The aerodynamic performance of laminar flow nacelle is highly sensitive to uncertain working conditions, especially the surface roughness. An efficient robust aerodynamic optimization method on the basis of non-deterministic computational fluid dynamic (CFD) simulation and Efficient Global Optimization (EGO)algorithm was employed. A non-intrusive polynomial chaos method is used in conjunction with an existing well-verified CFD module to quantify the uncertainty propagation in the flow field. This paper investigates the roughness modeling behavior with the γ-Ret shear stress transport model including modeling flow transition and surface roughness effects. The roughness effects are modeled to simulate sand grain roughness. A Class-Shape Transformation-based parametrical description of the nacelle contour as part of an automatic design evaluation process is presented. A Design-of-Experiments (DoE) was performed and surrogate model by Kriging method was built. The new design nacelle process demonstrates that significant improvements of both mean and variance of the efficiency are achieved and the proposed method can be applied to laminar flow nacelle design successfully.

Efficient Permeability Measurement and Numerical Simulation of the Resin Flow in Low Permeability Preform Fabricated by Automated Dry Fiber Placement

NASA Astrophysics Data System (ADS)

Agogue, Romain; Chebil, Naziha; Deleglise-Lagardere, Mylène; Beauchene, Pierre; Park, Chung Hae

2017-10-01

We propose a new experimental method using a Hassler cell and air injection to measure the permeability of fiber preform while avoiding a race tracking effect. This method was proven to be particularly efficient to measure very low through-thickness permeability of preform fabricated by automated dry fiber placement. To validate the reliability of the permeability measurement, the experiments of viscous liquid infusion into the preform with or without a distribution medium were performed. The experimental data of flow front advancement was compared with the numerical simulation result using the permeability values obtained by the Hassler cell permeability measurement set-up as well as by the liquid infusion experiments. To address the computational cost issue, the model for the equivalent permeability of distribution medium was employed in the numerical simulation of liquid flow. The new concept using air injection and Hassler cell for the fiber preform permeability measurement was shown to be reliable and efficient.

On the enhanced sampling over energy barriers in molecular dynamics simulations.

PubMed

Gao, Yi Qin; Yang, Lijiang

2006-09-21

We present here calculations of free energies of multidimensional systems using an efficient sampling method. The method uses a transformed potential energy surface, which allows an efficient sampling of both low and high energy spaces and accelerates transitions over barriers. It allows efficient sampling of the configuration space over and only over the desired energy range(s). It does not require predetermined or selected reaction coordinate(s). We apply this method to study the dynamics of slow barrier crossing processes in a disaccharide and a dipeptide system.

Corruption of accuracy and efficiency of Markov chain Monte Carlo simulation by inaccurate numerical implementation of conceptual hydrologic models

NASA Astrophysics Data System (ADS)

Schoups, G.; Vrugt, J. A.; Fenicia, F.; van de Giesen, N. C.

2010-10-01

Conceptual rainfall-runoff models have traditionally been applied without paying much attention to numerical errors induced by temporal integration of water balance dynamics. Reliance on first-order, explicit, fixed-step integration methods leads to computationally cheap simulation models that are easy to implement. Computational speed is especially desirable for estimating parameter and predictive uncertainty using Markov chain Monte Carlo (MCMC) methods. Confirming earlier work of Kavetski et al. (2003), we show here that the computational speed of first-order, explicit, fixed-step integration methods comes at a cost: for a case study with a spatially lumped conceptual rainfall-runoff model, it introduces artificial bimodality in the marginal posterior parameter distributions, which is not present in numerically accurate implementations of the same model. The resulting effects on MCMC simulation include (1) inconsistent estimates of posterior parameter and predictive distributions, (2) poor performance and slow convergence of the MCMC algorithm, and (3) unreliable convergence diagnosis using the Gelman-Rubin statistic. We studied several alternative numerical implementations to remedy these problems, including various adaptive-step finite difference schemes and an operator splitting method. Our results show that adaptive-step, second-order methods, based on either explicit finite differencing or operator splitting with analytical integration, provide the best alternative for accurate and efficient MCMC simulation. Fixed-step or adaptive-step implicit methods may also be used for increased accuracy, but they cannot match the efficiency of adaptive-step explicit finite differencing or operator splitting. Of the latter two, explicit finite differencing is more generally applicable and is preferred if the individual hydrologic flux laws cannot be integrated analytically, as the splitting method then loses its advantage.

A Numerical Method for Solving the 3D Unsteady Incompressible Navier-Stokes Equations in Curvilinear Domains with Complex Immersed Boundaries.

PubMed

Ge, Liang; Sotiropoulos, Fotis

2007-08-01

A novel numerical method is developed that integrates boundary-conforming grids with a sharp interface, immersed boundary methodology. The method is intended for simulating internal flows containing complex, moving immersed boundaries such as those encountered in several cardiovascular applications. The background domain (e.g the empty aorta) is discretized efficiently with a curvilinear boundary-fitted mesh while the complex moving immersed boundary (say a prosthetic heart valve) is treated with the sharp-interface, hybrid Cartesian/immersed-boundary approach of Gilmanov and Sotiropoulos [1]. To facilitate the implementation of this novel modeling paradigm in complex flow simulations, an accurate and efficient numerical method is developed for solving the unsteady, incompressible Navier-Stokes equations in generalized curvilinear coordinates. The method employs a novel, fully-curvilinear staggered grid discretization approach, which does not require either the explicit evaluation of the Christoffel symbols or the discretization of all three momentum equations at cell interfaces as done in previous formulations. The equations are integrated in time using an efficient, second-order accurate fractional step methodology coupled with a Jacobian-free, Newton-Krylov solver for the momentum equations and a GMRES solver enhanced with multigrid as preconditioner for the Poisson equation. Several numerical experiments are carried out on fine computational meshes to demonstrate the accuracy and efficiency of the proposed method for standard benchmark problems as well as for unsteady, pulsatile flow through a curved, pipe bend. To demonstrate the ability of the method to simulate flows with complex, moving immersed boundaries we apply it to calculate pulsatile, physiological flow through a mechanical, bileaflet heart valve mounted in a model straight aorta with an anatomical-like triple sinus.

A Numerical Method for Solving the 3D Unsteady Incompressible Navier-Stokes Equations in Curvilinear Domains with Complex Immersed Boundaries

PubMed Central

Ge, Liang; Sotiropoulos, Fotis

2008-01-01

A novel numerical method is developed that integrates boundary-conforming grids with a sharp interface, immersed boundary methodology. The method is intended for simulating internal flows containing complex, moving immersed boundaries such as those encountered in several cardiovascular applications. The background domain (e.g the empty aorta) is discretized efficiently with a curvilinear boundary-fitted mesh while the complex moving immersed boundary (say a prosthetic heart valve) is treated with the sharp-interface, hybrid Cartesian/immersed-boundary approach of Gilmanov and Sotiropoulos [1]. To facilitate the implementation of this novel modeling paradigm in complex flow simulations, an accurate and efficient numerical method is developed for solving the unsteady, incompressible Navier-Stokes equations in generalized curvilinear coordinates. The method employs a novel, fully-curvilinear staggered grid discretization approach, which does not require either the explicit evaluation of the Christoffel symbols or the discretization of all three momentum equations at cell interfaces as done in previous formulations. The equations are integrated in time using an efficient, second-order accurate fractional step methodology coupled with a Jacobian-free, Newton-Krylov solver for the momentum equations and a GMRES solver enhanced with multigrid as preconditioner for the Poisson equation. Several numerical experiments are carried out on fine computational meshes to demonstrate the accuracy and efficiency of the proposed method for standard benchmark problems as well as for unsteady, pulsatile flow through a curved, pipe bend. To demonstrate the ability of the method to simulate flows with complex, moving immersed boundaries we apply it to calculate pulsatile, physiological flow through a mechanical, bileaflet heart valve mounted in a model straight aorta with an anatomical-like triple sinus. PMID:19194533

Application of the conjugate-gradient method to ground-water models

USGS Publications Warehouse

Manteuffel, T.A.; Grove, D.B.; Konikow, Leonard F.

1984-01-01

The conjugate-gradient method can solve efficiently and accurately finite-difference approximations to the ground-water flow equation. An aquifer-simulation model using the conjugate-gradient method was applied to a problem of ground-water flow in an alluvial aquifer at the Rocky Mountain Arsenal, Denver, Colorado. For this application, the accuracy and efficiency of the conjugate-gradient method compared favorably with other available methods for steady-state flow. However, its efficiency relative to other available methods depends on the nature of the specific problem. The main advantage of the conjugate-gradient method is that it does not require the use of iteration parameters, thereby eliminating this partly subjective procedure. (USGS)

Maritime Search and Rescue via Multiple Coordinated UAS

DTIC Science & Technology

2017-06-12

performed by a set of UAS. Our investigation covers the detection of multiple mobile objects by a heterogeneous collection of UAS. Three methods (two...account for contingencies such as airspace deconfliction. Results are produced using simulation to verify the capability of the proposed method and to...compare the various par- titioning methods . Results from this simulation show that great gains in search efficiency can be made when the search space is

Grand canonical ensemble Monte Carlo simulation of the dCpG/proflavine crystal hydrate.

PubMed

Resat, H; Mezei, M

1996-09-01

The grand canonical ensemble Monte Carlo molecular simulation method is used to investigate hydration patterns in the crystal hydrate structure of the dCpG/proflavine intercalated complex. The objective of this study is to show by example that the recently advocated grand canonical ensemble simulation is a computationally efficient method for determining the positions of the hydrating water molecules in protein and nucleic acid structures. A detailed molecular simulation convergence analysis and an analogous comparison of the theoretical results with experiments clearly show that the grand ensemble simulations can be far more advantageous than the comparable canonical ensemble simulations.

Methods for Monte Carlo simulations of biomacromolecules

PubMed Central

Vitalis, Andreas; Pappu, Rohit V.

2010-01-01

The state-of-the-art for Monte Carlo (MC) simulations of biomacromolecules is reviewed. Available methodologies for sampling conformational equilibria and associations of biomacromolecules in the canonical ensemble, given a continuum description of the solvent environment, are reviewed. Detailed sections are provided dealing with the choice of degrees of freedom, the efficiencies of MC algorithms and algorithmic peculiarities, as well as the optimization of simple movesets. The issue of introducing correlations into elementary MC moves, and the applicability of such methods to simulations of biomacromolecules is discussed. A brief discussion of multicanonical methods and an overview of recent simulation work highlighting the potential of MC methods are also provided. It is argued that MC simulations, while underutilized biomacromolecular simulation community, hold promise for simulations of complex systems and phenomena that span multiple length scales, especially when used in conjunction with implicit solvation models or other coarse graining strategies. PMID:20428473

Efficiency analysis of numerical integrations for finite element substructure in real-time hybrid simulation

NASA Astrophysics Data System (ADS)

Wang, Jinting; Lu, Liqiao; Zhu, Fei

2018-01-01

Finite element (FE) is a powerful tool and has been applied by investigators to real-time hybrid simulations (RTHSs). This study focuses on the computational efficiency, including the computational time and accuracy, of numerical integrations in solving FE numerical substructure in RTHSs. First, sparse matrix storage schemes are adopted to decrease the computational time of FE numerical substructure. In this way, the task execution time (TET) decreases such that the scale of the numerical substructure model increases. Subsequently, several commonly used explicit numerical integration algorithms, including the central difference method (CDM), the Newmark explicit method, the Chang method and the Gui-λ method, are comprehensively compared to evaluate their computational time in solving FE numerical substructure. CDM is better than the other explicit integration algorithms when the damping matrix is diagonal, while the Gui-λ (λ = 4) method is advantageous when the damping matrix is non-diagonal. Finally, the effect of time delay on the computational accuracy of RTHSs is investigated by simulating structure-foundation systems. Simulation results show that the influences of time delay on the displacement response become obvious with the mass ratio increasing, and delay compensation methods may reduce the relative error of the displacement peak value to less than 5% even under the large time-step and large time delay.

Advanced EMT and Phasor-Domain Hybrid Simulation with Simulation Mode Switching Capability for Transmission and Distribution Systems

DOE PAGES

Huang, Qiuhua; Vittal, Vijay

2018-05-09

Conventional electromagnetic transient (EMT) and phasor-domain hybrid simulation approaches presently exist for trans-mission system level studies. Their simulation efficiency is generally constrained by the EMT simulation. With an increasing number of distributed energy resources and non-conventional loads being installed in distribution systems, it is imperative to extend the hybrid simulation application to include distribution systems and integrated transmission and distribution systems. Meanwhile, it is equally important to improve the simulation efficiency as the modeling scope and complexity of the detailed system in the EMT simulation increases. To meet both requirements, this paper introduces an advanced EMT and phasor-domain hybrid simulationmore » approach. This approach has two main features: 1) a comprehensive phasor-domain modeling framework which supports positive-sequence, three-sequence, three-phase and mixed three-sequence/three-phase representations and 2) a robust and flexible simulation mode switching scheme. The developed scheme enables simulation switching from hybrid simulation mode back to pure phasor-domain dynamic simulation mode to achieve significantly improved simulation efficiency. The proposed method has been tested on integrated transmission and distribution systems. In conclusion, the results show that with the developed simulation switching feature, the total computational time is significantly reduced compared to running the hybrid simulation for the whole simulation period, while maintaining good simulation accuracy.« less

Advanced EMT and Phasor-Domain Hybrid Simulation with Simulation Mode Switching Capability for Transmission and Distribution Systems

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

Huang, Qiuhua; Vittal, Vijay

Conventional electromagnetic transient (EMT) and phasor-domain hybrid simulation approaches presently exist for trans-mission system level studies. Their simulation efficiency is generally constrained by the EMT simulation. With an increasing number of distributed energy resources and non-conventional loads being installed in distribution systems, it is imperative to extend the hybrid simulation application to include distribution systems and integrated transmission and distribution systems. Meanwhile, it is equally important to improve the simulation efficiency as the modeling scope and complexity of the detailed system in the EMT simulation increases. To meet both requirements, this paper introduces an advanced EMT and phasor-domain hybrid simulationmore » approach. This approach has two main features: 1) a comprehensive phasor-domain modeling framework which supports positive-sequence, three-sequence, three-phase and mixed three-sequence/three-phase representations and 2) a robust and flexible simulation mode switching scheme. The developed scheme enables simulation switching from hybrid simulation mode back to pure phasor-domain dynamic simulation mode to achieve significantly improved simulation efficiency. The proposed method has been tested on integrated transmission and distribution systems. In conclusion, the results show that with the developed simulation switching feature, the total computational time is significantly reduced compared to running the hybrid simulation for the whole simulation period, while maintaining good simulation accuracy.« less

Energy Efficiency and Demand Response for Residential Applications

NASA Astrophysics Data System (ADS)

Wellons, Christopher J., II

The purpose of this thesis is to analyze the costs, feasibility and benefits of implementing energy efficient devices and demand response programs to a residential consumer environment. Energy efficiency and demand response are important for many reasons, including grid stabilization. With energy demand increasing, as the years' pass, the drain on the grid is going up. There are two key solutions to this problem, increasing supply by building more power plants and decreasing demand during peak periods, by increasing participation in demand response programs and by upgrading residential and commercial customers to energy efficient devices, to lower demand throughout the day. This thesis focuses on utilizing demand response methods and energy efficient device to reduce demand. Four simulations were created to analyze these methods. These simulations show the importance of energy efficiency and demand response participation to help stabilize the grid, integrate more alternative energy resources, and reduce emissions from fossil fuel generating facilities. The results of these numerical analyses show that demand response and energy efficiency can be beneficial to consumers and utilities. With demand response being the most beneficial to the utility and energy efficiency, specifically LED lighting, providing the most benefits to the consumer.

Plane-Wave DFT Methods for Chemistry

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

Bylaska, Eric J.

A detailed description of modern plane-wave DFT methods and software (contained in the NWChem package) are described that allow for both geometry optimization and ab initio molecular dynamics simulations. Significant emphasis is placed on aspects of these methods that are of interest to computational chemists and useful for simulating chemistry, including techniques for calculating charged systems, exact exchange (i.e. hybrid DFT methods), and highly efficient AIMD/MM methods. Sample applications on the structure of the goethite+water interface and the hydrolysis of nitroaromatic molecules are described.

Alternative Modal Basis Selection Procedures for Nonlinear Random Response Simulation

NASA Technical Reports Server (NTRS)

Przekop, Adam; Guo, Xinyun; Rizzi, Stephen A.

2010-01-01

Three procedures to guide selection of an efficient modal basis in a nonlinear random response analysis are examined. One method is based only on proper orthogonal decomposition, while the other two additionally involve smooth orthogonal decomposition. Acoustic random response problems are employed to assess the performance of the three modal basis selection approaches. A thermally post-buckled beam exhibiting snap-through behavior, a shallowly curved arch in the auto-parametric response regime and a plate structure are used as numerical test articles. The results of the three reduced-order analyses are compared with the results of the computationally taxing simulation in the physical degrees of freedom. For the cases considered, all three methods are shown to produce modal bases resulting in accurate and computationally efficient reduced-order nonlinear simulations.

Effective Energy Simulation and Optimal Design of Side-lit Buildings with Venetian Blinds

NASA Astrophysics Data System (ADS)

Cheng, Tian

Venetian blinds are popularly used in buildings to control the amount of incoming daylight for improving visual comfort and reducing heat gains in air-conditioning systems. Studies have shown that the proper design and operation of window systems could result in significant energy savings in both lighting and cooling. However, there is no convenient computer tool that allows effective and efficient optimization of the envelope of side-lit buildings with blinds now. Three computer tools, Adeline, DOE2 and EnergyPlus widely used for the above-mentioned purpose have been experimentally examined in this study. Results indicate that the two former tools give unacceptable accuracy due to unrealistic assumptions adopted while the last one may generate large errors in certain conditions. Moreover, current computer tools have to conduct hourly energy simulations, which are not necessary for life-cycle energy analysis and optimal design, to provide annual cooling loads. This is not computationally efficient, particularly not suitable for optimal designing a building at initial stage because the impacts of many design variations and optional features have to be evaluated. A methodology is therefore developed for efficient and effective thermal and daylighting simulations and optimal design of buildings with blinds. Based on geometric optics and radiosity method, a mathematical model is developed to reasonably simulate the daylighting behaviors of venetian blinds. Indoor illuminance at any reference point can be directly and efficiently computed. They have been validated with both experiments and simulations with Radiance. Validation results show that indoor illuminances computed by the new models agree well with the measured data, and the accuracy provided by them is equivalent to that of Radiance. The computational efficiency of the new models is much higher than that of Radiance as well as EnergyPlus. Two new methods are developed for the thermal simulation of buildings. A fast Fourier transform (FFT) method is presented to avoid the root-searching process in the inverse Laplace transform of multilayered walls. Generalized explicit FFT formulae for calculating the discrete Fourier transform (DFT) are developed for the first time. They can largely facilitate the implementation of FFT. The new method also provides a basis for generating the symbolic response factors. Validation simulations show that it can generate the response factors as accurate as the analytical solutions. The second method is for direct estimation of annual or seasonal cooling loads without the need for tedious hourly energy simulations. It is validated by hourly simulation results with DOE2. Then symbolic long-term cooling load can be created by combining the two methods with thermal network analysis. The symbolic long-term cooling load can keep the design parameters of interest as symbols, which is particularly useful for the optimal design and sensitivity analysis. The methodology is applied to an office building in Hong Kong for the optimal design of building envelope. Design variables such as window-to-wall ratio, building orientation, and glazing optical and thermal properties are included in the study. Results show that the selected design values could significantly impact the energy performance of windows, and the optimal design of side-lit buildings could greatly enhance energy savings. The application example also demonstrates that the developed methodology significantly facilitates the optimal building design and sensitivity analysis, and leads to high computational efficiency.

A method for data handling numerical results in parallel OpenFOAM simulations

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

Anton, Alin; Muntean, Sebastian

Parallel computational fluid dynamics simulations produce vast amount of numerical result data. This paper introduces a method for reducing the size of the data by replaying the interprocessor traffic. The results are recovered only in certain regions of interest configured by the user. A known test case is used for several mesh partitioning scenarios using the OpenFOAM toolkit{sup ®}[1]. The space savings obtained with classic algorithms remain constant for more than 60 Gb of floating point data. Our method is most efficient on large simulation meshes and is much better suited for compressing large scale simulation results than the regular algorithms.

Comprehensive silicon solar cell computer modeling

NASA Technical Reports Server (NTRS)

Lamorte, M. F.

1984-01-01

The development of an efficient, comprehensive Si solar cell modeling program that has the capability of simulation accuracy of 5 percent or less is examined. A general investigation of computerized simulation is provided. Computer simulation programs are subdivided into a number of major tasks: (1) analytical method used to represent the physical system; (2) phenomena submodels that comprise the simulation of the system; (3) coding of the analysis and the phenomena submodels; (4) coding scheme that results in efficient use of the CPU so that CPU costs are low; and (5) modularized simulation program with respect to structures that may be analyzed, addition and/or modification of phenomena submodels as new experimental data become available, and the addition of other photovoltaic materials.

Development of the Next Generation of Biogeochemistry Simulations Using EMSL's NWChem Molecular Modeling Software

NASA Astrophysics Data System (ADS)

Bylaska, E. J.; Kowalski, K.; Apra, E.; Govind, N.; Valiev, M.

2017-12-01

Methods of directly simulating the behavior of complex strongly interacting atomic systems (molecular dynamics, Monte Carlo) have provided important insight into the behavior of nanoparticles, biogeochemical systems, mineral/fluid systems, nanoparticles, actinide systems and geofluids. The limitation of these methods to even wider applications is the difficulty of developing accurate potential interactions in these systems at the molecular level that capture their complex chemistry. The well-developed tools of quantum chemistry and physics have been shown to approach the accuracy required. However, despite the continuous effort being put into improving their accuracy and efficiency, these tools will be of little value to condensed matter problems without continued improvements in techniques to traverse and sample the high-dimensional phase space needed to span the ˜10^12 time scale differences between molecular simulation and chemical events. In recent years, we have made considerable progress in developing electronic structure and AIMD methods tailored to treat biochemical and geochemical problems, including very efficient implementations of many-body methods, fast exact exchange methods, electron-transfer methods, excited state methods, QM/MM, and new parallel algorithms that scale to +100,000 cores. The poster will focus on the fundamentals of these methods and the realities in terms of system size, computational requirements and simulation times that are required for their application to complex biogeochemical systems.

Light extraction efficiency analysis of GaN-based light-emitting diodes with nanopatterned sapphire substrates.

PubMed

Pan, Jui-Wen; Tsai, Pei-Jung; Chang, Kao-Der; Chang, Yung-Yuan

2013-03-01

In this paper, we propose a method to analyze the light extraction efficiency (LEE) enhancement of a nanopatterned sapphire substrates (NPSS) light-emitting diode (LED) by comparing wave optics software with ray optics software. Finite-difference time-domain (FDTD) simulations represent the wave optics software and Light Tools (LTs) simulations represent the ray optics software. First, we find the trends of and an optimal solution for the LEE enhancement when the 2D-FDTD simulations are used to save on simulation time and computational memory. The rigorous coupled-wave analysis method is utilized to explain the trend we get from the 2D-FDTD algorithm. The optimal solution is then applied in 3D-FDTD and LTs simulations. The results are similar and the difference in LEE enhancement between the two simulations does not exceed 8.5% in the small LED chip area. More than 10(4) times computational memory is saved during the LTs simulation in comparison to the 3D-FDTD simulation. Moreover, LEE enhancement from the side of the LED can be obtained in the LTs simulation. An actual-size NPSS LED is simulated using the LTs. The results show a more than 307% improvement in the total LEE enhancement of the NPSS LED with the optimal solution compared to the conventional LED.

An adaptive multi-level simulation algorithm for stochastic biological systems

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

Lester, C., E-mail: lesterc@maths.ox.ac.uk; Giles, M. B.; Baker, R. E.

2015-01-14

Discrete-state, continuous-time Markov models are widely used in the modeling of biochemical reaction networks. Their complexity often precludes analytic solution, and we rely on stochastic simulation algorithms (SSA) to estimate system statistics. The Gillespie algorithm is exact, but computationally costly as it simulates every single reaction. As such, approximate stochastic simulation algorithms such as the tau-leap algorithm are often used. Potentially computationally more efficient, the system statistics generated suffer from significant bias unless tau is relatively small, in which case the computational time can be comparable to that of the Gillespie algorithm. The multi-level method [Anderson and Higham, “Multi-level Montemore » Carlo for continuous time Markov chains, with applications in biochemical kinetics,” SIAM Multiscale Model. Simul. 10(1), 146–179 (2012)] tackles this problem. A base estimator is computed using many (cheap) sample paths at low accuracy. The bias inherent in this estimator is then reduced using a number of corrections. Each correction term is estimated using a collection of paired sample paths where one path of each pair is generated at a higher accuracy compared to the other (and so more expensive). By sharing random variables between these paired paths, the variance of each correction estimator can be reduced. This renders the multi-level method very efficient as only a relatively small number of paired paths are required to calculate each correction term. In the original multi-level method, each sample path is simulated using the tau-leap algorithm with a fixed value of τ. This approach can result in poor performance when the reaction activity of a system changes substantially over the timescale of interest. By introducing a novel adaptive time-stepping approach where τ is chosen according to the stochastic behaviour of each sample path, we extend the applicability of the multi-level method to such cases. We demonstrate the efficiency of our method using a number of examples.« less

Two-way coupled SPH and particle level set fluid simulation.

PubMed

Losasso, Frank; Talton, Jerry; Kwatra, Nipun; Fedkiw, Ronald

2008-01-01

Grid-based methods have difficulty resolving features on or below the scale of the underlying grid. Although adaptive methods (e.g. RLE, octrees) can alleviate this to some degree, separate techniques are still required for simulating small-scale phenomena such as spray and foam, especially since these more diffuse materials typically behave quite differently than their denser counterparts. In this paper, we propose a two-way coupled simulation framework that uses the particle level set method to efficiently model dense liquid volumes and a smoothed particle hydrodynamics (SPH) method to simulate diffuse regions such as sprays. Our novel SPH method allows us to simulate both dense and diffuse water volumes, fully incorporates the particles that are automatically generated by the particle level set method in under-resolved regions, and allows for two way mixing between dense SPH volumes and grid-based liquid representations.

Unfitted Two-Phase Flow Simulations in Pore-Geometries with Accurate

NASA Astrophysics Data System (ADS)

Heimann, Felix; Engwer, Christian; Ippisch, Olaf; Bastian, Peter

2013-04-01

The development of better macro scale models for multi-phase flow in porous media is still impeded by the lack of suitable methods for the simulation of such flow regimes on the pore scale. The highly complicated geometry of natural porous media imposes requirements with regard to stability and computational efficiency which current numerical methods fail to meet. Therefore, current simulation environments are still unable to provide a thorough understanding of porous media in multi-phase regimes and still fail to reproduce well known effects like hysteresis or the more peculiar dynamics of the capillary fringe with satisfying accuracy. Although flow simulations in pore geometries were initially the domain of Lattice-Boltzmann and other particle methods, the development of Galerkin methods for such applications is important as they complement the range of feasible flow and parameter regimes. In the recent past, it has been shown that unfitted Galerkin methods can be applied efficiently to topologically demanding geometries. However, in the context of two-phase flows, the interface of the two immiscible fluids effectively separates the domain in two sub-domains. The exact representation of such setups with multiple independent and time depending geometries exceeds the functionality of common unfitted methods. We present a new approach to pore scale simulations with an unfitted discontinuous Galerkin (UDG) method. Utilizing a recursive sub-triangulation algorithm, we extent the UDG method to setups with multiple independent geometries. This approach allows an accurate representation of the moving contact line and the interface conditions, i.e. the pressure jump across the interface. Example simulations in two and three dimensions illustrate and verify the stability and accuracy of this approach.

LAMMPS integrated materials engine (LIME) for efficient automation of particle-based simulations: application to equation of state generation

NASA Astrophysics Data System (ADS)

Barnes, Brian C.; Leiter, Kenneth W.; Becker, Richard; Knap, Jaroslaw; Brennan, John K.

2017-07-01

We describe the development, accuracy, and efficiency of an automation package for molecular simulation, the large-scale atomic/molecular massively parallel simulator (LAMMPS) integrated materials engine (LIME). Heuristics and algorithms employed for equation of state (EOS) calculation using a particle-based model of a molecular crystal, hexahydro-1,3,5-trinitro-s-triazine (RDX), are described in detail. The simulation method for the particle-based model is energy-conserving dissipative particle dynamics, but the techniques used in LIME are generally applicable to molecular dynamics simulations with a variety of particle-based models. The newly created tool set is tested through use of its EOS data in plate impact and Taylor anvil impact continuum simulations of solid RDX. The coarse-grain model results from LIME provide an approach to bridge the scales from atomistic simulations to continuum simulations.

Some recent developments of the immersed interface method for flow simulation

NASA Astrophysics Data System (ADS)

Xu, Sheng

2017-11-01

The immersed interface method is a general methodology for solving PDEs subject to interfaces. In this talk, I will give an overview of some recent developments of the method toward the enhancement of its robustness for flow simulation. In particular, I will present with numerical results how to capture boundary conditions on immersed rigid objects, how to adopt interface triangulation in the method, and how to parallelize the method for flow with moving objects. With these developments, the immersed interface method can achieve accurate and efficient simulation of a flow involving multiple moving complex objects. Thanks to NSF for the support of this work under Grant NSF DMS 1320317.

Optimization of the design of Gas Cherenkov Detectors for ICF diagnosis

NASA Astrophysics Data System (ADS)

Liu, Bin; Hu, Huasi; Han, Hetong; Lv, Huanwen; Li, Lan

2018-07-01

A design method, which combines a genetic algorithm (GA) with Monte-Carlo simulation, is established and applied to two different types of Cherenkov detectors, namely, Gas Cherenkov Detector (GCD) and Gamma Reaction History (GRH). For accelerating the optimization program, open Message Passing Interface (MPI) is used in the Geant4 simulation. Compared with the traditional optical ray-tracing method, the performances of these detectors have been improved with the optimization method. The efficiency for GCD system, with a threshold of 6.3 MeV, is enhanced by ∼20% and time response improved by ∼7.2%. For the GRH system, with threshold of 10 MeV, the efficiency is enhanced by ∼76% in comparison with previously published results.

Efficient method to design RF pulses for parallel excitation MRI using gridding and conjugate gradient

PubMed Central

Feng, Shuo

2014-01-01

Parallel excitation (pTx) techniques with multiple transmit channels have been widely used in high field MRI imaging to shorten the RF pulse duration and/or reduce the specific absorption rate (SAR). However, the efficiency of pulse design still needs substantial improvement for practical real-time applications. In this paper, we present a detailed description of a fast pulse design method with Fourier domain gridding and a conjugate gradient method. Simulation results of the proposed method show that the proposed method can design pTx pulses at an efficiency 10 times higher than that of the conventional conjugate-gradient based method, without reducing the accuracy of the desirable excitation patterns. PMID:24834420

Efficient method to design RF pulses for parallel excitation MRI using gridding and conjugate gradient.

PubMed

Feng, Shuo; Ji, Jim

2014-04-01

Parallel excitation (pTx) techniques with multiple transmit channels have been widely used in high field MRI imaging to shorten the RF pulse duration and/or reduce the specific absorption rate (SAR). However, the efficiency of pulse design still needs substantial improvement for practical real-time applications. In this paper, we present a detailed description of a fast pulse design method with Fourier domain gridding and a conjugate gradient method. Simulation results of the proposed method show that the proposed method can design pTx pulses at an efficiency 10 times higher than that of the conventional conjugate-gradient based method, without reducing the accuracy of the desirable excitation patterns.

Simulation methods to estimate design power: an overview for applied research

PubMed Central

2011-01-01

Background Estimating the required sample size and statistical power for a study is an integral part of study design. For standard designs, power equations provide an efficient solution to the problem, but they are unavailable for many complex study designs that arise in practice. For such complex study designs, computer simulation is a useful alternative for estimating study power. Although this approach is well known among statisticians, in our experience many epidemiologists and social scientists are unfamiliar with the technique. This article aims to address this knowledge gap. Methods We review an approach to estimate study power for individual- or cluster-randomized designs using computer simulation. This flexible approach arises naturally from the model used to derive conventional power equations, but extends those methods to accommodate arbitrarily complex designs. The method is universally applicable to a broad range of designs and outcomes, and we present the material in a way that is approachable for quantitative, applied researchers. We illustrate the method using two examples (one simple, one complex) based on sanitation and nutritional interventions to improve child growth. Results We first show how simulation reproduces conventional power estimates for simple randomized designs over a broad range of sample scenarios to familiarize the reader with the approach. We then demonstrate how to extend the simulation approach to more complex designs. Finally, we discuss extensions to the examples in the article, and provide computer code to efficiently run the example simulations in both R and Stata. Conclusions Simulation methods offer a flexible option to estimate statistical power for standard and non-traditional study designs and parameters of interest. The approach we have described is universally applicable for evaluating study designs used in epidemiologic and social science research. PMID:21689447

Signal recognition efficiencies of artificial neural-network pulse-shape discrimination in HPGe -decay searches

NASA Astrophysics Data System (ADS)

Caldwell, A.; Cossavella, F.; Majorovits, B.; Palioselitis, D.; Volynets, O.

2015-07-01

A pulse-shape discrimination method based on artificial neural networks was applied to pulses simulated for different background, signal and signal-like interactions inside a germanium detector. The simulated pulses were used to investigate variations of efficiencies as a function of used training set. It is verified that neural networks are well-suited to identify background pulses in true-coaxial high-purity germanium detectors. The systematic uncertainty on the signal recognition efficiency derived using signal-like evaluation samples from calibration measurements is estimated to be 5 %. This uncertainty is due to differences between signal and calibration samples.

Eddy current simulation in thick cylinders of finite length induced by coils of arbitrary geometry.

PubMed

Sanchez Lopez, Hector; Poole, Michael; Crozier, Stuart

2010-12-01

Eddy currents are inevitably induced when time-varying magnetic field gradients interact with the metallic structures of a magnetic resonance imaging (MRI) scanner. The secondary magnetic field produced by this induced current degrades the spatial and temporal performance of the primary field generated by the gradient coils. Although this undesired effect can be minimized by using actively and/or passively shielded gradient coils and current pre-emphasis techniques, a residual eddy current still remains in the MRI scanner structure. Accurate simulation of these eddy currents is important in the successful design of gradient coils and magnet cryostat vessels. Efficient methods for simulating eddy currents are currently restricted to cylindrical-symmetry. The approach presented in this paper divides thick conducting cylinders into thin layers (thinner than the skin depth) and expresses the current density on each as a Fourier series. The coupling between each mode of the Fourier series with every other is modeled with an inductive network method. In this way, the eddy currents induced in realistic cryostat surfaces by coils of arbitrary geometry can be simulated. The new method was validated by simulating a canonical problem and comparing the results against a commercially available software package. An accurate skin depth of 2.76 mm was calculated in 6 min with the new method. The currents induced by an actively shielded x-gradient coil were simulated assuming a finite length cylindrical cryostat consisting of three different conducting materials. Details of the temporal-spatial induced current diffusion process were simulated through all cryostat layers, which could not be efficiently simulated with any other method. With this data, all quantities that depend on the current density, such as the secondary magnetic field, are simply evaluated. Copyright © 2010 Elsevier Inc. All rights reserved.

Adjoint Sensitivity Analysis for Scale-Resolving Turbulent Flow Solvers

NASA Astrophysics Data System (ADS)

Blonigan, Patrick; Garai, Anirban; Diosady, Laslo; Murman, Scott

2017-11-01

Adjoint-based sensitivity analysis methods are powerful design tools for engineers who use computational fluid dynamics. In recent years, these engineers have started to use scale-resolving simulations like large-eddy simulations (LES) and direct numerical simulations (DNS), which resolve more scales in complex flows with unsteady separation and jets than the widely-used Reynolds-averaged Navier-Stokes (RANS) methods. However, the conventional adjoint method computes large, unusable sensitivities for scale-resolving simulations, which unlike RANS simulations exhibit the chaotic dynamics inherent in turbulent flows. Sensitivity analysis based on least-squares shadowing (LSS) avoids the issues encountered by conventional adjoint methods, but has a high computational cost even for relatively small simulations. The following talk discusses a more computationally efficient formulation of LSS, ``non-intrusive'' LSS, and its application to turbulent flows simulated with a discontinuous-Galkerin spectral-element-method LES/DNS solver. Results are presented for the minimal flow unit, a turbulent channel flow with a limited streamwise and spanwise domain.

Recommender engine for continuous-time quantum Monte Carlo methods

NASA Astrophysics Data System (ADS)

Huang, Li; Yang, Yi-feng; Wang, Lei

2017-03-01

Recommender systems play an essential role in the modern business world. They recommend favorable items such as books, movies, and search queries to users based on their past preferences. Applying similar ideas and techniques to Monte Carlo simulations of physical systems boosts their efficiency without sacrificing accuracy. Exploiting the quantum to classical mapping inherent in the continuous-time quantum Monte Carlo methods, we construct a classical molecular gas model to reproduce the quantum distributions. We then utilize powerful molecular simulation techniques to propose efficient quantum Monte Carlo updates. The recommender engine approach provides a general way to speed up the quantum impurity solvers.

Towards a Highly Efficient Meshfree Simulation of Non-Newtonian Free Surface Ice Flow: Application to the Haut Glacier d'Arolla

NASA Astrophysics Data System (ADS)

Shcherbakov, V.; Ahlkrona, J.

2016-12-01

In this work we develop a highly efficient meshfree approach to ice sheet modeling. Traditionally mesh based methods such as finite element methods are employed to simulate glacier and ice sheet dynamics. These methods are mature and well developed. However, despite of numerous advantages these methods suffer from some drawbacks such as necessity to remesh the computational domain every time it changes its shape, which significantly complicates the implementation on moving domains, or a costly assembly procedure for nonlinear problems. We introduce a novel meshfree approach that frees us from all these issues. The approach is built upon a radial basis function (RBF) method that, thanks to its meshfree nature, allows for an efficient handling of moving margins and free ice surface. RBF methods are also accurate and easy to implement. Since the formulation is stated in strong form it allows for a substantial reduction of the computational cost associated with the linear system assembly inside the nonlinear solver. We implement a global RBF method that defines an approximation on the entire computational domain. This method exhibits high accuracy properties. However, it suffers from a disadvantage that the coefficient matrix is dense, and therefore the computational efficiency decreases. In order to overcome this issue we also implement a localized RBF method that rests upon a partition of unity approach to subdivide the domain into several smaller subdomains. The radial basis function partition of unity method (RBF-PUM) inherits high approximation characteristics form the global RBF method while resulting in a sparse system of equations, which essentially increases the computational efficiency. To demonstrate the usefulness of the RBF methods we model the velocity field of ice flow in the Haut Glacier d'Arolla. We assume that the flow is governed by the nonlinear Blatter-Pattyn equations. We test the methods for different basal conditions and for a free moving surface. Both RBF methods are compared with a classical finite element method in terms of accuracy and efficiency. We find that the RBF methods are more efficient than the finite element method and well suited for ice dynamics modeling, especially the partition of unity approach.

Simulation of silicon thin-film solar cells for oblique incident waves

NASA Astrophysics Data System (ADS)

Jandl, Christine; Hertel, Kai; Pflaum, Christoph; Stiebig, Helmut

2011-05-01

To optimize the quantum efficiency (QE) and short-circuit current density (JSC) of silicon thin-film solar cells, one has to study the behavior of sunlight in these solar cells. Simulations are an adequate and economic method to analyze the optical properties of light caused by absorption and reflection. To this end a simulation tool is developed to take several demands into account. These include the analysis of perpendicular and oblique incident waves under E-, H- and circularly polarized light. Furthermore, the topology of the nanotextured interfaces influences the efficiency and therefore also the short-circuit current density. It is well known that a rough transparent conductive oxide (TCO) layer increases the efficiency of solar cells. Therefore, it is indispensable that various roughness profiles at the interfaces of the solar cell layers can be modeled in such a way that atomic force microscope (AFM) scan data can be integrated. Numerical calculations of Maxwell's equations based on the finite integration technique (FIT) and Finite Difference Time Domain (FDTD) method are necessary to incorporate all these requirements. The simulations are performed in parallel on high performance computers (HPC) to meet the large computational requirements.

Improved transition path sampling methods for simulation of rare events

NASA Astrophysics Data System (ADS)

Chopra, Manan; Malshe, Rohit; Reddy, Allam S.; de Pablo, J. J.

2008-04-01

The free energy surfaces of a wide variety of systems encountered in physics, chemistry, and biology are characterized by the existence of deep minima separated by numerous barriers. One of the central aims of recent research in computational chemistry and physics has been to determine how transitions occur between deep local minima on rugged free energy landscapes, and transition path sampling (TPS) Monte-Carlo methods have emerged as an effective means for numerical investigation of such transitions. Many of the shortcomings of TPS-like approaches generally stem from their high computational demands. Two new algorithms are presented in this work that improve the efficiency of TPS simulations. The first algorithm uses biased shooting moves to render the sampling of reactive trajectories more efficient. The second algorithm is shown to substantially improve the accuracy of the transition state ensemble by introducing a subset of local transition path simulations in the transition state. The system considered in this work consists of a two-dimensional rough energy surface that is representative of numerous systems encountered in applications. When taken together, these algorithms provide gains in efficiency of over two orders of magnitude when compared to traditional TPS simulations.

A Reduced-Order Model for Efficient Simulation of Synthetic Jet Actuators

NASA Technical Reports Server (NTRS)

Yamaleev, Nail K.; Carpenter, Mark H.

2003-01-01

A new reduced-order model of multidimensional synthetic jet actuators that combines the accuracy and conservation properties of full numerical simulation methods with the efficiency of simplified zero-order models is proposed. The multidimensional actuator is simulated by solving the time-dependent compressible quasi-1-D Euler equations, while the diaphragm is modeled as a moving boundary. The governing equations are approximated with a fourth-order finite difference scheme on a moving mesh such that one of the mesh boundaries coincides with the diaphragm. The reduced-order model of the actuator has several advantages. In contrast to the 3-D models, this approach provides conservation of mass, momentum, and energy. Furthermore, the new method is computationally much more efficient than the multidimensional Navier-Stokes simulation of the actuator cavity flow, while providing practically the same accuracy in the exterior flowfield. The most distinctive feature of the present model is its ability to predict the resonance characteristics of synthetic jet actuators; this is not practical when using the 3-D models because of the computational cost involved. Numerical results demonstrating the accuracy of the new reduced-order model and its limitations are presented.

Efficiently passing messages in distributed spiking neural network simulation.

PubMed

Thibeault, Corey M; Minkovich, Kirill; O'Brien, Michael J; Harris, Frederick C; Srinivasa, Narayan

2013-01-01

Efficiently passing spiking messages in a neural model is an important aspect of high-performance simulation. As the scale of networks has increased so has the size of the computing systems required to simulate them. In addition, the information exchange of these resources has become more of an impediment to performance. In this paper we explore spike message passing using different mechanisms provided by the Message Passing Interface (MPI). A specific implementation, MVAPICH, designed for high-performance clusters with Infiniband hardware is employed. The focus is on providing information about these mechanisms for users of commodity high-performance spiking simulators. In addition, a novel hybrid method for spike exchange was implemented and benchmarked.

Need for speed: An optimized gridding approach for spatially explicit disease simulations.

PubMed

Sellman, Stefan; Tsao, Kimberly; Tildesley, Michael J; Brommesson, Peter; Webb, Colleen T; Wennergren, Uno; Keeling, Matt J; Lindström, Tom

2018-04-01

Numerical models for simulating outbreaks of infectious diseases are powerful tools for informing surveillance and control strategy decisions. However, large-scale spatially explicit models can be limited by the amount of computational resources they require, which poses a problem when multiple scenarios need to be explored to provide policy recommendations. We introduce an easily implemented method that can reduce computation time in a standard Susceptible-Exposed-Infectious-Removed (SEIR) model without introducing any further approximations or truncations. It is based on a hierarchical infection process that operates on entire groups of spatially related nodes (cells in a grid) in order to efficiently filter out large volumes of susceptible nodes that would otherwise have required expensive calculations. After the filtering of the cells, only a subset of the nodes that were originally at risk are then evaluated for actual infection. The increase in efficiency is sensitive to the exact configuration of the grid, and we describe a simple method to find an estimate of the optimal configuration of a given landscape as well as a method to partition the landscape into a grid configuration. To investigate its efficiency, we compare the introduced methods to other algorithms and evaluate computation time, focusing on simulated outbreaks of foot-and-mouth disease (FMD) on the farm population of the USA, the UK and Sweden, as well as on three randomly generated populations with varying degree of clustering. The introduced method provided up to 500 times faster calculations than pairwise computation, and consistently performed as well or better than other available methods. This enables large scale, spatially explicit simulations such as for the entire continental USA without sacrificing realism or predictive power.

Need for speed: An optimized gridding approach for spatially explicit disease simulations

PubMed Central

Tildesley, Michael J.; Brommesson, Peter; Webb, Colleen T.; Wennergren, Uno; Lindström, Tom

2018-01-01

Numerical models for simulating outbreaks of infectious diseases are powerful tools for informing surveillance and control strategy decisions. However, large-scale spatially explicit models can be limited by the amount of computational resources they require, which poses a problem when multiple scenarios need to be explored to provide policy recommendations. We introduce an easily implemented method that can reduce computation time in a standard Susceptible-Exposed-Infectious-Removed (SEIR) model without introducing any further approximations or truncations. It is based on a hierarchical infection process that operates on entire groups of spatially related nodes (cells in a grid) in order to efficiently filter out large volumes of susceptible nodes that would otherwise have required expensive calculations. After the filtering of the cells, only a subset of the nodes that were originally at risk are then evaluated for actual infection. The increase in efficiency is sensitive to the exact configuration of the grid, and we describe a simple method to find an estimate of the optimal configuration of a given landscape as well as a method to partition the landscape into a grid configuration. To investigate its efficiency, we compare the introduced methods to other algorithms and evaluate computation time, focusing on simulated outbreaks of foot-and-mouth disease (FMD) on the farm population of the USA, the UK and Sweden, as well as on three randomly generated populations with varying degree of clustering. The introduced method provided up to 500 times faster calculations than pairwise computation, and consistently performed as well or better than other available methods. This enables large scale, spatially explicit simulations such as for the entire continental USA without sacrificing realism or predictive power. PMID:29624574

Ergonomics and simulation-based approach in improving facility layout

NASA Astrophysics Data System (ADS)

Abad, Jocelyn D.

2018-02-01

The use of the simulation-based technique in facility layout has been a choice in the industry due to its convenience and efficient generation of results. Nevertheless, the solutions generated are not capable of addressing delays due to worker's health and safety which significantly impact overall operational efficiency. It is, therefore, critical to incorporate ergonomics in facility design. In this study, workstation analysis was incorporated into Promodel simulation to improve the facility layout of a garment manufacturing. To test the effectiveness of the method, existing and improved facility designs were measured using comprehensive risk level, efficiency, and productivity. Results indicated that the improved facility layout generated a decrease in comprehensive risk level and rapid upper limb assessment score; an increase of 78% in efficiency and 194% increase in productivity compared to existing design and thus proved that the approach is effective in attaining overall facility design improvement.

Evaluation of MODFLOW-LGR in connection with a synthetic regional-scale model

USGS Publications Warehouse

Vilhelmsen, T.N.; Christensen, S.; Mehl, S.W.

2012-01-01

This work studies costs and benefits of utilizing local-grid refinement (LGR) as implemented in MODFLOW-LGR to simulate groundwater flow in a buried tunnel valley interacting with a regional aquifer. Two alternative LGR methods were used: the shared-node (SN) method and the ghost-node (GN) method. To conserve flows the SN method requires correction of sources and sinks in cells at the refined/coarse-grid interface. We found that the optimal correction method is case dependent and difficult to identify in practice. However, the results showed little difference and suggest that identifying the optimal method was of minor importance in our case. The GN method does not require corrections at the models' interface, and it uses a simpler head interpolation scheme than the SN method. The simpler scheme is faster but less accurate so that more iterations may be necessary. However, the GN method solved our flow problem more efficiently than the SN method. The MODFLOW-LGR results were compared with the results obtained using a globally coarse (GC) grid. The LGR simulations required one to two orders of magnitude longer run times than the GC model. However, the improvements of the numerical resolution around the buried valley substantially increased the accuracy of simulated heads and flows compared with the GC simulation. Accuracy further increased locally around the valley flanks when improving the geological resolution using the refined grid. Finally, comparing MODFLOW-LGR simulation with a globally refined (GR) grid showed that the refinement proportion of the model should not exceed 10% to 15% in order to secure method efficiency. ?? 2011, The Author(s). Ground Water ?? 2011, National Ground Water Association.

Fast Particle Methods for Multiscale Phenomena Simulations

NASA Technical Reports Server (NTRS)

Koumoutsakos, P.; Wray, A.; Shariff, K.; Pohorille, Andrew

2000-01-01

We are developing particle methods oriented at improving computational modeling capabilities of multiscale physical phenomena in : (i) high Reynolds number unsteady vortical flows, (ii) particle laden and interfacial flows, (iii)molecular dynamics studies of nanoscale droplets and studies of the structure, functions, and evolution of the earliest living cell. The unifying computational approach involves particle methods implemented in parallel computer architectures. The inherent adaptivity, robustness and efficiency of particle methods makes them a multidisciplinary computational tool capable of bridging the gap of micro-scale and continuum flow simulations. Using efficient tree data structures, multipole expansion algorithms, and improved particle-grid interpolation, particle methods allow for simulations using millions of computational elements, making possible the resolution of a wide range of length and time scales of these important physical phenomena.The current challenges in these simulations are in : [i] the proper formulation of particle methods in the molecular and continuous level for the discretization of the governing equations [ii] the resolution of the wide range of time and length scales governing the phenomena under investigation. [iii] the minimization of numerical artifacts that may interfere with the physics of the systems under consideration. [iv] the parallelization of processes such as tree traversal and grid-particle interpolations We are conducting simulations using vortex methods, molecular dynamics and smooth particle hydrodynamics, exploiting their unifying concepts such as : the solution of the N-body problem in parallel computers, highly accurate particle-particle and grid-particle interpolations, parallel FFT's and the formulation of processes such as diffusion in the context of particle methods. This approach enables us to transcend among seemingly unrelated areas of research.

An Implicit Algorithm for the Numerical Simulation of Shape-Memory Alloys

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

Becker, R; Stolken, J; Jannetti, C

Shape-memory alloys (SMA) have the potential to be used in a variety of interesting applications due to their unique properties of pseudoelasticity and the shape-memory effect. However, in order to design SMA devices efficiently, a physics-based constitutive model is required to accurately simulate the behavior of shape-memory alloys. The scope of this work is to extend the numerical capabilities of the SMA constitutive model developed by Jannetti et. al. (2003), to handle large-scale polycrystalline simulations. The constitutive model is implemented within the finite-element software ABAQUS/Standard using a user defined material subroutine, or UMAT. To improve the efficiency of the numericalmore » simulations, so that polycrystalline specimens of shape-memory alloys can be modeled, a fully implicit algorithm has been implemented to integrate the constitutive equations. Using an implicit integration scheme increases the efficiency of the UMAT over the previously implemented explicit integration method by a factor of more than 100 for single crystal simulations.« less

A method for determining the conversion efficiency of multiple-cell photovoltaic devices

NASA Astrophysics Data System (ADS)

Glatfelter, Troy; Burdick, Joseph

A method for accurately determining the conversion efficiency of any multiple-cell photovoltaic device under any arbitrary reference spectrum is presented. This method makes it possible to obtain not only the short-circuit current, but also the fill factor, the open-circuit voltage, and hence the conversion efficiency of a multiple-cell device under any reference spectrum. Results are presented which allow a comparison of the I-V parameters of two-terminal, two- and three-cell tandem devices measured under a multiple-source simulator with the same parameters measured under different reference spectra. It is determined that the uncertainty in the conversion efficiency of a multiple-cell photovoltaic device obtained with this method is less than +/-3 percent.

Convergence Acceleration of a Navier-Stokes Solver for Efficient Static Aeroelastic Computations

NASA Technical Reports Server (NTRS)

Obayashi, Shigeru; Guruswamy, Guru P.

1995-01-01

New capabilities have been developed for a Navier-Stokes solver to perform steady-state simulations more efficiently. The flow solver for solving the Navier-Stokes equations is based on a combination of the lower-upper factored symmetric Gauss-Seidel implicit method and the modified Harten-Lax-van Leer-Einfeldt upwind scheme. A numerically stable and efficient pseudo-time-marching method is also developed for computing steady flows over flexible wings. Results are demonstrated for transonic flows over rigid and flexible wings.

Short ensembles: An Efficient Method for Discerning Climate-relevant Sensitivities in Atmospheric General Circulation Models

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

Wan, Hui; Rasch, Philip J.; Zhang, Kai

2014-09-08

This paper explores the feasibility of an experimentation strategy for investigating sensitivities in fast components of atmospheric general circulation models. The basic idea is to replace the traditional serial-in-time long-term climate integrations by representative ensembles of shorter simulations. The key advantage of the proposed method lies in its efficiency: since fewer days of simulation are needed, the computational cost is less, and because individual realizations are independent and can be integrated simultaneously, the new dimension of parallelism can dramatically reduce the turnaround time in benchmark tests, sensitivities studies, and model tuning exercises. The strategy is not appropriate for exploring sensitivitymore » of all model features, but it is very effective in many situations. Two examples are presented using the Community Atmosphere Model version 5. The first example demonstrates that the method is capable of characterizing the model cloud and precipitation sensitivity to time step length. A nudging technique is also applied to an additional set of simulations to help understand the contribution of physics-dynamics interaction to the detected time step sensitivity. In the second example, multiple empirical parameters related to cloud microphysics and aerosol lifecycle are perturbed simultaneously in order to explore which parameters have the largest impact on the simulated global mean top-of-atmosphere radiation balance. Results show that in both examples, short ensembles are able to correctly reproduce the main signals of model sensitivities revealed by traditional long-term climate simulations for fast processes in the climate system. The efficiency of the ensemble method makes it particularly useful for the development of high-resolution, costly and complex climate models.« less

A Simulation Approach to Assessing Sampling Strategies for Insect Pests: An Example with the Balsam Gall Midge

PubMed Central

Carleton, R. Drew; Heard, Stephen B.; Silk, Peter J.

2013-01-01

Estimation of pest density is a basic requirement for integrated pest management in agriculture and forestry, and efficiency in density estimation is a common goal. Sequential sampling techniques promise efficient sampling, but their application can involve cumbersome mathematics and/or intensive warm-up sampling when pests have complex within- or between-site distributions. We provide tools for assessing the efficiency of sequential sampling and of alternative, simpler sampling plans, using computer simulation with “pre-sampling” data. We illustrate our approach using data for balsam gall midge (Paradiplosis tumifex) attack in Christmas tree farms. Paradiplosis tumifex proved recalcitrant to sequential sampling techniques. Midge distributions could not be fit by a common negative binomial distribution across sites. Local parameterization, using warm-up samples to estimate the clumping parameter k for each site, performed poorly: k estimates were unreliable even for samples of n∼100 trees. These methods were further confounded by significant within-site spatial autocorrelation. Much simpler sampling schemes, involving random or belt-transect sampling to preset sample sizes, were effective and efficient for P. tumifex. Sampling via belt transects (through the longest dimension of a stand) was the most efficient, with sample means converging on true mean density for sample sizes of n∼25–40 trees. Pre-sampling and simulation techniques provide a simple method for assessing sampling strategies for estimating insect infestation. We suspect that many pests will resemble P. tumifex in challenging the assumptions of sequential sampling methods. Our software will allow practitioners to optimize sampling strategies before they are brought to real-world applications, while potentially avoiding the need for the cumbersome calculations required for sequential sampling methods. PMID:24376556

Numerical simulation of transonic compressor under circumferential inlet distortion and rotor/stator interference using harmonic balance method

NASA Astrophysics Data System (ADS)

Wang, Ziwei; Jiang, Xiong; Chen, Ti; Hao, Yan; Qiu, Min

2018-05-01

Simulating the unsteady flow of compressor under circumferential inlet distortion and rotor/stator interference would need full-annulus grid with a dual time method. This process is time consuming and needs a large amount of computational resources. Harmonic balance method simulates the unsteady flow in compressor on single passage grid with a series of steady simulations. This will largely increase the computational efficiency in comparison with the dual time method. However, most simulations with harmonic balance method are conducted on the flow under either circumferential inlet distortion or rotor/stator interference. Based on an in-house CFD code, the harmonic balance method is applied in the simulation of flow in the NASA Stage 35 under both circumferential inlet distortion and rotor/stator interference. As the unsteady flow is influenced by two different unsteady disturbances, it leads to the computational instability. The instability can be avoided by coupling the harmonic balance method with an optimizing algorithm. The computational result of harmonic balance method is compared with the result of full-annulus simulation. It denotes that, the harmonic balance method simulates the flow under circumferential inlet distortion and rotor/stator interference as precise as the full-annulus simulation with a speed-up of about 8 times.

Grand canonical ensemble Monte Carlo simulation of the dCpG/proflavine crystal hydrate.

PubMed Central

Resat, H; Mezei, M

1996-01-01

The grand canonical ensemble Monte Carlo molecular simulation method is used to investigate hydration patterns in the crystal hydrate structure of the dCpG/proflavine intercalated complex. The objective of this study is to show by example that the recently advocated grand canonical ensemble simulation is a computationally efficient method for determining the positions of the hydrating water molecules in protein and nucleic acid structures. A detailed molecular simulation convergence analysis and an analogous comparison of the theoretical results with experiments clearly show that the grand ensemble simulations can be far more advantageous than the comparable canonical ensemble simulations. Images FIGURE 5 FIGURE 7 PMID:8873992

An earth imaging camera simulation using wide-scale construction of reflectance surfaces

NASA Astrophysics Data System (ADS)

Murthy, Kiran; Chau, Alexandra H.; Amin, Minesh B.; Robinson, M. Dirk

2013-10-01

Developing and testing advanced ground-based image processing systems for earth-observing remote sensing applications presents a unique challenge that requires advanced imagery simulation capabilities. This paper presents an earth-imaging multispectral framing camera simulation system called PayloadSim (PaySim) capable of generating terabytes of photorealistic simulated imagery. PaySim leverages previous work in 3-D scene-based image simulation, adding a novel method for automatically and efficiently constructing 3-D reflectance scenes by draping tiled orthorectified imagery over a geo-registered Digital Elevation Map (DEM). PaySim's modeling chain is presented in detail, with emphasis given to the techniques used to achieve computational efficiency. These techniques as well as cluster deployment of the simulator have enabled tuning and robust testing of image processing algorithms, and production of realistic sample data for customer-driven image product development. Examples of simulated imagery of Skybox's first imaging satellite are shown.

An interior-point method-based solver for simulation of aircraft parts riveting

NASA Astrophysics Data System (ADS)

Stefanova, Maria; Yakunin, Sergey; Petukhova, Margarita; Lupuleac, Sergey; Kokkolaras, Michael

2018-05-01

The particularities of the aircraft parts riveting process simulation necessitate the solution of a large amount of contact problems. A primal-dual interior-point method-based solver is proposed for solving such problems efficiently. The proposed method features a worst case polynomial complexity bound ? on the number of iterations, where n is the dimension of the problem and ε is a threshold related to desired accuracy. In practice, the convergence is often faster than this worst case bound, which makes the method applicable to large-scale problems. The computational challenge is solving the system of linear equations because the associated matrix is ill conditioned. To that end, the authors introduce a preconditioner and a strategy for determining effective initial guesses based on the physics of the problem. Numerical results are compared with ones obtained using the Goldfarb-Idnani algorithm. The results demonstrate the efficiency of the proposed method.

Tempest - Efficient Computation of Atmospheric Flows Using High-Order Local Discretization Methods

NASA Astrophysics Data System (ADS)

Ullrich, P. A.; Guerra, J. E.

2014-12-01

The Tempest Framework composes several compact numerical methods to easily facilitate intercomparison of atmospheric flow calculations on the sphere and in rectangular domains. This framework includes the implementations of Spectral Elements, Discontinuous Galerkin, Flux Reconstruction, and Hybrid Finite Element methods with the goal of achieving optimal accuracy in the solution of atmospheric problems. Several advantages of this approach are discussed such as: improved pressure gradient calculation, numerical stability by vertical/horizontal splitting, arbitrary order of accuracy, etc. The local numerical discretization allows for high performance parallel computation and efficient inclusion of parameterizations. These techniques are used in conjunction with a non-conformal, locally refined, cubed-sphere grid for global simulations and standard Cartesian grids for simulations at the mesoscale. A complete implementation of the methods described is demonstrated in a non-hydrostatic setting.

CAD and CAE Analysis for Siphon Jet Toilet

NASA Astrophysics Data System (ADS)

Wang, Yuhua; Xiu, Guoji; Tan, Haishu

The high precision 3D laser scanner with the dual CCD technology was used to measure the original design sample of a siphon jet toilet. The digital toilet model was constructed from the cloud data measured with the curve and surface fitting technology and the CAD/CAE systems. The Realizable k - ɛ double equation model of the turbulence viscosity coefficient method and the VOF multiphase flow model were used to simulate the flushing flow in the toilet digital model. Through simulating and analyzing the distribution of the flushing flow's total pressure, the flow speed at the toilet-basin surface and the siphoning bent tube, the toilet performance can be evaluated efficiently and conveniently. The method of "establishing digital model, flushing flow simulating, performances evaluating, function shape modifying" would provide a high efficiency approach to develop new water-saving toilets.

An axisymmetric PFEM formulation for bottle forming simulation

NASA Astrophysics Data System (ADS)

Ryzhakov, Pavel B.

2017-01-01

A numerical model for bottle forming simulation is proposed. It is based upon the Particle Finite Element Method (PFEM) and is developed for the simulation of bottles characterized by rotational symmetry. The PFEM strategy is adapted to suit the problem of interest. Axisymmetric version of the formulation is developed and a modified contact algorithm is applied. This results in a method characterized by excellent computational efficiency and volume conservation characteristics. The model is validated. An example modelling the final blow process is solved. Bottle wall thickness is estimated and the mass conservation of the method is analysed.

Simulation optimization of PSA-threshold based prostate cancer screening policies

PubMed Central

Zhang, Jingyu; Denton, Brian T.; Shah, Nilay D.; Inman, Brant A.

2013-01-01

We describe a simulation optimization method to design PSA screening policies based on expected quality adjusted life years (QALYs). Our method integrates a simulation model in a genetic algorithm which uses a probabilistic method for selection of the best policy. We present computational results about the efficiency of our algorithm. The best policy generated by our algorithm is compared to previously recommended screening policies. Using the policies determined by our model, we present evidence that patients should be screened more aggressively but for a shorter length of time than previously published guidelines recommend. PMID:22302420

Binomial leap methods for simulating stochastic chemical kinetics.

PubMed

Tian, Tianhai; Burrage, Kevin

2004-12-01

This paper discusses efficient simulation methods for stochastic chemical kinetics. Based on the tau-leap and midpoint tau-leap methods of Gillespie [D. T. Gillespie, J. Chem. Phys. 115, 1716 (2001)], binomial random variables are used in these leap methods rather than Poisson random variables. The motivation for this approach is to improve the efficiency of the Poisson leap methods by using larger stepsizes. Unlike Poisson random variables whose range of sample values is from zero to infinity, binomial random variables have a finite range of sample values. This probabilistic property has been used to restrict possible reaction numbers and to avoid negative molecular numbers in stochastic simulations when larger stepsize is used. In this approach a binomial random variable is defined for a single reaction channel in order to keep the reaction number of this channel below the numbers of molecules that undergo this reaction channel. A sampling technique is also designed for the total reaction number of a reactant species that undergoes two or more reaction channels. Samples for the total reaction number are not greater than the molecular number of this species. In addition, probability properties of the binomial random variables provide stepsize conditions for restricting reaction numbers in a chosen time interval. These stepsize conditions are important properties of robust leap control strategies. Numerical results indicate that the proposed binomial leap methods can be applied to a wide range of chemical reaction systems with very good accuracy and significant improvement on efficiency over existing approaches. (c) 2004 American Institute of Physics.

The Distributed Diagonal Force Decomposition Method for Parallelizing Molecular Dynamics Simulations

PubMed Central

Boršnik, Urban; Miller, Benjamin T.; Brooks, Bernard R.; Janežič, Dušanka

2011-01-01

Parallelization is an effective way to reduce the computational time needed for molecular dynamics simulations. We describe a new parallelization method, the distributed-diagonal force decomposition method, with which we extend and improve the existing force decomposition methods. Our new method requires less data communication during molecular dynamics simulations than replicated data and current force decomposition methods, increasing the parallel efficiency. It also dynamically load-balances the processors' computational load throughout the simulation. The method is readily implemented in existing molecular dynamics codes and it has been incorporated into the CHARMM program, allowing its immediate use in conjunction with the many molecular dynamics simulation techniques that are already present in the program. We also present the design of the Force Decomposition Machine, a cluster of personal computers and networks that is tailored to running molecular dynamics simulations using the distributed diagonal force decomposition method. The design is expandable and provides various degrees of fault resilience. This approach is easily adaptable to computers with Graphics Processing Units because it is independent of the processor type being used. PMID:21793007

Automatic variance reduction for Monte Carlo simulations via the local importance function transform

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

Turner, S.A.

1996-02-01

The author derives a transformed transport problem that can be solved theoretically by analog Monte Carlo with zero variance. However, the Monte Carlo simulation of this transformed problem cannot be implemented in practice, so he develops a method for approximating it. The approximation to the zero variance method consists of replacing the continuous adjoint transport solution in the transformed transport problem by a piecewise continuous approximation containing local biasing parameters obtained from a deterministic calculation. He uses the transport and collision processes of the transformed problem to bias distance-to-collision and selection of post-collision energy groups and trajectories in a traditionalmore » Monte Carlo simulation of ``real`` particles. He refers to the resulting variance reduction method as the Local Importance Function Transform (LIFI) method. He demonstrates the efficiency of the LIFT method for several 3-D, linearly anisotropic scattering, one-group, and multigroup problems. In these problems the LIFT method is shown to be more efficient than the AVATAR scheme, which is one of the best variance reduction techniques currently available in a state-of-the-art Monte Carlo code. For most of the problems considered, the LIFT method produces higher figures of merit than AVATAR, even when the LIFT method is used as a ``black box``. There are some problems that cause trouble for most variance reduction techniques, and the LIFT method is no exception. For example, the author demonstrates that problems with voids, or low density regions, can cause a reduction in the efficiency of the LIFT method. However, the LIFT method still performs better than survival biasing and AVATAR in these difficult cases.« less

Efficient kinetic Monte Carlo method for reaction-diffusion problems with spatially varying annihilation rates

NASA Astrophysics Data System (ADS)

Schwarz, Karsten; Rieger, Heiko

2013-03-01

We present an efficient Monte Carlo method to simulate reaction-diffusion processes with spatially varying particle annihilation or transformation rates as it occurs for instance in the context of motor-driven intracellular transport. Like Green's function reaction dynamics and first-passage time methods, our algorithm avoids small diffusive hops by propagating sufficiently distant particles in large hops to the boundaries of protective domains. Since for spatially varying annihilation or transformation rates the single particle diffusion propagator is not known analytically, we present an algorithm that generates efficiently either particle displacements or annihilations with the correct statistics, as we prove rigorously. The numerical efficiency of the algorithm is demonstrated with an illustrative example.

Higher Order Time Integration Schemes for the Unsteady Navier-Stokes Equations on Unstructured Meshes

NASA Technical Reports Server (NTRS)

Jothiprasad, Giridhar; Mavriplis, Dimitri J.; Caughey, David A.

2002-01-01

The rapid increase in available computational power over the last decade has enabled higher resolution flow simulations and more widespread use of unstructured grid methods for complex geometries. While much of this effort has been focused on steady-state calculations in the aerodynamics community, the need to accurately predict off-design conditions, which may involve substantial amounts of flow separation, points to the need to efficiently simulate unsteady flow fields. Accurate unsteady flow simulations can easily require several orders of magnitude more computational effort than a corresponding steady-state simulation. For this reason, techniques for improving the efficiency of unsteady flow simulations are required in order to make such calculations feasible in the foreseeable future. The purpose of this work is to investigate possible reductions in computer time due to the choice of an efficient time-integration scheme from a series of schemes differing in the order of time-accuracy, and by the use of more efficient techniques to solve the nonlinear equations which arise while using implicit time-integration schemes. This investigation is carried out in the context of a two-dimensional unstructured mesh laminar Navier-Stokes solver.

STEPS: efficient simulation of stochastic reaction-diffusion models in realistic morphologies.

PubMed

Hepburn, Iain; Chen, Weiliang; Wils, Stefan; De Schutter, Erik

2012-05-10

Models of cellular molecular systems are built from components such as biochemical reactions (including interactions between ligands and membrane-bound proteins), conformational changes and active and passive transport. A discrete, stochastic description of the kinetics is often essential to capture the behavior of the system accurately. Where spatial effects play a prominent role the complex morphology of cells may have to be represented, along with aspects such as chemical localization and diffusion. This high level of detail makes efficiency a particularly important consideration for software that is designed to simulate such systems. We describe STEPS, a stochastic reaction-diffusion simulator developed with an emphasis on simulating biochemical signaling pathways accurately and efficiently. STEPS supports all the above-mentioned features, and well-validated support for SBML allows many existing biochemical models to be imported reliably. Complex boundaries can be represented accurately in externally generated 3D tetrahedral meshes imported by STEPS. The powerful Python interface facilitates model construction and simulation control. STEPS implements the composition and rejection method, a variation of the Gillespie SSA, supporting diffusion between tetrahedral elements within an efficient search and update engine. Additional support for well-mixed conditions and for deterministic model solution is implemented. Solver accuracy is confirmed with an original and extensive validation set consisting of isolated reaction, diffusion and reaction-diffusion systems. Accuracy imposes upper and lower limits on tetrahedron sizes, which are described in detail. By comparing to Smoldyn, we show how the voxel-based approach in STEPS is often faster than particle-based methods, with increasing advantage in larger systems, and by comparing to MesoRD we show the efficiency of the STEPS implementation. STEPS simulates models of cellular reaction-diffusion systems with complex boundaries with high accuracy and high performance in C/C++, controlled by a powerful and user-friendly Python interface. STEPS is free for use and is available at http://steps.sourceforge.net/

STEPS: efficient simulation of stochastic reaction–diffusion models in realistic morphologies

PubMed Central

2012-01-01

Background Models of cellular molecular systems are built from components such as biochemical reactions (including interactions between ligands and membrane-bound proteins), conformational changes and active and passive transport. A discrete, stochastic description of the kinetics is often essential to capture the behavior of the system accurately. Where spatial effects play a prominent role the complex morphology of cells may have to be represented, along with aspects such as chemical localization and diffusion. This high level of detail makes efficiency a particularly important consideration for software that is designed to simulate such systems. Results We describe STEPS, a stochastic reaction–diffusion simulator developed with an emphasis on simulating biochemical signaling pathways accurately and efficiently. STEPS supports all the above-mentioned features, and well-validated support for SBML allows many existing biochemical models to be imported reliably. Complex boundaries can be represented accurately in externally generated 3D tetrahedral meshes imported by STEPS. The powerful Python interface facilitates model construction and simulation control. STEPS implements the composition and rejection method, a variation of the Gillespie SSA, supporting diffusion between tetrahedral elements within an efficient search and update engine. Additional support for well-mixed conditions and for deterministic model solution is implemented. Solver accuracy is confirmed with an original and extensive validation set consisting of isolated reaction, diffusion and reaction–diffusion systems. Accuracy imposes upper and lower limits on tetrahedron sizes, which are described in detail. By comparing to Smoldyn, we show how the voxel-based approach in STEPS is often faster than particle-based methods, with increasing advantage in larger systems, and by comparing to MesoRD we show the efficiency of the STEPS implementation. Conclusion STEPS simulates models of cellular reaction–diffusion systems with complex boundaries with high accuracy and high performance in C/C++, controlled by a powerful and user-friendly Python interface. STEPS is free for use and is available at http://steps.sourceforge.net/ PMID:22574658

Cardiorespiratory endurance evaluation using heart rate analysis during ski simulator exercise and the Harvard step test in elementary school students.

PubMed

Lee, Hyo Taek; Roh, Hyo Lyun; Kim, Yoon Sang

2016-01-01

[Purpose] Efficient management using exercise programs with various benefits should be provided by educational institutions for children in their growth phase. We analyzed the heart rates of children during ski simulator exercise and the Harvard step test to evaluate the cardiopulmonary endurance by calculating their post-exercise recovery rate. [Subjects and Methods] The subjects (n = 77) were categorized into a normal weight and an overweight/obesity group by body mass index. They performed each exercise for 3 minutes. The cardiorespiratory endurance was calculated using the Physical Efficiency Index formula. [Results] The ski simulator and Harvard step test showed that there was a significant difference in the heart rates of the 2 body mass index-based groups at each minute. The normal weight and the ski-simulator group had higher Physical Efficiency Index levels. [Conclusion] This study showed that a simulator exercise can produce a cumulative load even when performed at low intensity, and can be effectively utilized as exercise equipment since it resulted in higher Physical Efficiency Index levels than the Harvard step test. If schools can increase sport durability by stimulating students' interests, the ski simulator exercise can be used in programs designed to improve and strengthen students' physical fitness.

Self-reconfigurable ship fluid-network modeling for simulation-based design

NASA Astrophysics Data System (ADS)

Moon, Kyungjin

Our world is filled with large-scale engineering systems, which provide various services and conveniences in our daily life. A distinctive trend in the development of today's large-scale engineering systems is the extensive and aggressive adoption of automation and autonomy that enable the significant improvement of systems' robustness, efficiency, and performance, with considerably reduced manning and maintenance costs, and the U.S. Navy's DD(X), the next-generation destroyer program, is considered as an extreme example of such a trend. This thesis pursues a modeling solution for performing simulation-based analysis in the conceptual or preliminary design stage of an intelligent, self-reconfigurable ship fluid system, which is one of the concepts of DD(X) engineering plant development. Through the investigations on the Navy's approach for designing a more survivable ship system, it is found that the current naval simulation-based analysis environment is limited by the capability gaps in damage modeling, dynamic model reconfiguration, and simulation speed of the domain specific models, especially fluid network models. As enablers of filling these gaps, two essential elements were identified in the formulation of the modeling method. The first one is the graph-based topological modeling method, which will be employed for rapid model reconstruction and damage modeling, and the second one is the recurrent neural network-based, component-level surrogate modeling method, which will be used to improve the affordability and efficiency of the modeling and simulation (M&S) computations. The integration of the two methods can deliver computationally efficient, flexible, and automation-friendly M&S which will create an environment for more rigorous damage analysis and exploration of design alternatives. As a demonstration for evaluating the developed method, a simulation model of a notional ship fluid system was created, and a damage analysis was performed. Next, the models representing different design configurations of the fluid system were created, and damage analyses were performed with them in order to find an optimal design configuration for system survivability. Finally, the benefits and drawbacks of the developed method were discussed based on the result of the demonstration.

Graph theoretical analysis of EEG functional network during multi-workload flight simulation experiment in virtual reality environment.

PubMed

Shengqian Zhang; Yuan Zhang; Yu Sun; Thakor, Nitish; Bezerianos, Anastasios

2017-07-01

The research field of mental workload has attracted abundant researchers as mental workload plays a crucial role in real-life performance and safety. While previous studies have examined the neural correlates of mental workload in 2D scenarios (i.e., presenting stimuli on a computer screen (CS) environment using univariate methods (e.g., EEG channel power), it is still unclear of the findings of one that uses multivariate approach using graphical theory and the effects of a 3D environment (i.e., presenting stimuli on a Virtual Reality (VR)). In this study, twenty subjects undergo flight simulation in both CS and VR environment with three stages each. After preprocessing, the Electroencephalogram (EEG) signals were a connectivity matrix based on Phase Lag Index (PLI) will be constructed. Graph theory analysis then will be applied based on their global efficiency, local efficiency and nodal efficiency on both alpha and theta band. For global efficiency and local efficiency, VR values are generally lower than CS in both bands. For nodal efficiency, the regions that show at least marginally significant decreases are very different for CS and VR. These findings suggest that 3D simulation effects a higher mental workload than 2D simulation and that they each involved a different brain region.

Chapter 15: Commercial New Construction Evaluation Protocol. The Uniform Methods Project: Methods for Determining Energy Efficiency Savings for Specific Measures

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

Kurnik, Charles W.; Keates, Steven

This protocol is intended to describe the recommended method when evaluating the whole-building performance of new construction projects in the commercial sector. The protocol focuses on energy conservation measures (ECMs) or packages of measures where evaluators can analyze impacts using building simulation. These ECMs typically require the use of calibrated building simulations under Option D of the International Performance Measurement and Verification Protocol (IPMVP).

Optical efficiency of solar concentrators by a reverse optical path method.

PubMed

Parretta, A; Antonini, A; Milan, E; Stefancich, M; Martinelli, G; Armani, M

2008-09-15

A method for the optical characterization of a solar concentrator, based on the reverse illumination by a Lambertian source and measurement of intensity of light projected on a far screen, has been developed. It is shown that the projected light intensity is simply correlated to the angle-resolved efficiency of a concentrator, conventionally obtained by a direct illumination procedure. The method has been applied by simulating simple reflective nonimaging and Fresnel lens concentrators.

Multi-level Monte Carlo Methods for Efficient Simulation of Coulomb Collisions

NASA Astrophysics Data System (ADS)

Ricketson, Lee

2013-10-01

We discuss the use of multi-level Monte Carlo (MLMC) schemes--originally introduced by Giles for financial applications--for the efficient simulation of Coulomb collisions in the Fokker-Planck limit. The scheme is based on a Langevin treatment of collisions, and reduces the computational cost of achieving a RMS error scaling as ɛ from O (ɛ-3) --for standard Langevin methods and binary collision algorithms--to the theoretically optimal scaling O (ɛ-2) for the Milstein discretization, and to O (ɛ-2 (logɛ)2) with the simpler Euler-Maruyama discretization. In practice, this speeds up simulation by factors up to 100. We summarize standard MLMC schemes, describe some tricks for achieving the optimal scaling, present results from a test problem, and discuss the method's range of applicability. This work was performed under the auspices of the U.S. DOE by the University of California, Los Angeles, under grant DE-FG02-05ER25710, and by LLNL under contract DE-AC52-07NA27344.

Large-Eddy/Lattice Boltzmann Simulations of Micro-blowing Strategies for Subsonic and Supersonic Drag Control

NASA Technical Reports Server (NTRS)

Menon, Suresh

2003-01-01

This report summarizes the progress made in the first 8 to 9 months of this research. The Lattice Boltzmann Equation (LBE) methodology for Large-eddy Simulations (LES) of microblowing has been validated using a jet-in-crossflow test configuration. In this study, the flow intake is also simulated to allow the interaction to occur naturally. The Lattice Boltzmann Equation Large-eddy Simulations (LBELES) approach is capable of capturing not only the flow features associated with the flow, such as hairpin vortices and recirculation behind the jet, but also is able to show better agreement with experiments when compared to previous RANS predictions. The LBELES is shown to be computationally very efficient and therefore, a viable method for simulating the injection process. Two strategies have been developed to simulate multi-hole injection process as in the experiment. In order to allow natural interaction between the injected fluid and the primary stream, the flow intakes for all the holes have to be simulated. The LBE method is computationally efficient but is still 3D in nature and therefore, there may be some computational penalty. In order to study a large number or holes, a new 1D subgrid model has been developed that will simulate a reduced form of the Navier-Stokes equation in these holes.

Generalized image charge solvation model for electrostatic interactions in molecular dynamics simulations of aqueous solutions

PubMed Central

Deng, Shaozhong; Xue, Changfeng; Baumketner, Andriy; Jacobs, Donald; Cai, Wei

2013-01-01

This paper extends the image charge solvation model (ICSM) [J. Chem. Phys. 131, 154103 (2009)], a hybrid explicit/implicit method to treat electrostatic interactions in computer simulations of biomolecules formulated for spherical cavities, to prolate spheroidal and triaxial ellipsoidal cavities, designed to better accommodate non-spherical solutes in molecular dynamics (MD) simulations. In addition to the utilization of a general truncated octahedron as the MD simulation box, central to the proposed extension is an image approximation method to compute the reaction field for a point charge placed inside such a non-spherical cavity by using a single image charge located outside the cavity. The resulting generalized image charge solvation model (GICSM) is tested in simulations of liquid water, and the results are analyzed in comparison with those obtained from the ICSM simulations as a reference. We find that, for improved computational efficiency due to smaller simulation cells and consequently a less number of explicit solvent molecules, the generalized model can still faithfully reproduce known static and dynamic properties of liquid water at least for systems considered in the present paper, indicating its great potential to become an accurate but more efficient alternative to the ICSM when bio-macromolecules of irregular shapes are to be simulated. PMID:23913979

Sci-Thur PM – Brachytherapy 01: Fast brachytherapy dose calculations: Characterization of egs-brachy features to enhance simulation efficiency

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

Chamberland, Marc; Taylor, Randle E.P.; Rogers, Da

2016-08-15

Purpose: egs-brachy is a fast, new EGSnrc user-code for brachytherapy applications. This study characterizes egs-brachy features that enhance simulation efficiency. Methods: Calculations are performed to characterize efficiency gains from various features. Simulations include radionuclide and miniature x-ray tube sources in water phantoms and idealized prostate, breast, and eye plaque treatments. Features characterized include voxel indexing of sources to reduce boundary checks during radiation transport, scoring collision kerma via tracklength estimator, recycling photons emitted from sources, and using phase space data to initiate simulations. Bremsstrahlung cross section enhancement (BCSE), uniform bremsstrahlung splitting (UBS), and Russian Roulette (RR) are considered for electronicmore » brachytherapy. Results: Efficiency is enhanced by a factor of up to 300 using tracklength versus interaction scoring of collision kerma and by up to 2.7 and 2.6 using phase space sources and particle recycling respectively compared to simulations in which particles are initiated within sources. On a single 2.5 GHz Intel Xeon E5-2680 processor cor, simulations approximating prostate and breast permanent implant ((2 mm){sup 3} voxels) and eye plaque ((1 mm){sup 3}) treatments take as little as 9 s (prostate, eye) and up to 31 s (breast) to achieve 2% statistical uncertainty on doses within the PTV. For electronic brachytherapy, BCSE, UBS, and RR enhance efficiency by a factor >2000 compared to a factor of >10{sup 4} using a phase space source. Conclusion: egs-brachy features provide substantial efficiency gains, resulting in calculation times sufficiently fast for full Monte Carlo simulations for routine brachytherapy treatment planning.« less

Simulation methods to estimate design power: an overview for applied research.

PubMed

Arnold, Benjamin F; Hogan, Daniel R; Colford, John M; Hubbard, Alan E

2011-06-20

Estimating the required sample size and statistical power for a study is an integral part of study design. For standard designs, power equations provide an efficient solution to the problem, but they are unavailable for many complex study designs that arise in practice. For such complex study designs, computer simulation is a useful alternative for estimating study power. Although this approach is well known among statisticians, in our experience many epidemiologists and social scientists are unfamiliar with the technique. This article aims to address this knowledge gap. We review an approach to estimate study power for individual- or cluster-randomized designs using computer simulation. This flexible approach arises naturally from the model used to derive conventional power equations, but extends those methods to accommodate arbitrarily complex designs. The method is universally applicable to a broad range of designs and outcomes, and we present the material in a way that is approachable for quantitative, applied researchers. We illustrate the method using two examples (one simple, one complex) based on sanitation and nutritional interventions to improve child growth. We first show how simulation reproduces conventional power estimates for simple randomized designs over a broad range of sample scenarios to familiarize the reader with the approach. We then demonstrate how to extend the simulation approach to more complex designs. Finally, we discuss extensions to the examples in the article, and provide computer code to efficiently run the example simulations in both R and Stata. Simulation methods offer a flexible option to estimate statistical power for standard and non-traditional study designs and parameters of interest. The approach we have described is universally applicable for evaluating study designs used in epidemiologic and social science research.

An adaptive discontinuous Galerkin solver for aerodynamic flows

NASA Astrophysics Data System (ADS)

Burgess, Nicholas K.

This work considers the accuracy, efficiency, and robustness of an unstructured high-order accurate discontinuous Galerkin (DG) solver for computational fluid dynamics (CFD). Recently, there has been a drive to reduce the discretization error of CFD simulations using high-order methods on unstructured grids. However, high-order methods are often criticized for lacking robustness and having high computational cost. The goal of this work is to investigate methods that enhance the robustness of high-order discontinuous Galerkin (DG) methods on unstructured meshes, while maintaining low computational cost and high accuracy of the numerical solutions. This work investigates robustness enhancement of high-order methods by examining effective non-linear solvers, shock capturing methods, turbulence model discretizations and adaptive refinement techniques. The goal is to develop an all encompassing solver that can simulate a large range of physical phenomena, where all aspects of the solver work together to achieve a robust, efficient and accurate solution strategy. The components and framework for a robust high-order accurate solver that is capable of solving viscous, Reynolds Averaged Navier-Stokes (RANS) and shocked flows is presented. In particular, this work discusses robust discretizations of the turbulence model equation used to close the RANS equations, as well as stable shock capturing strategies that are applicable across a wide range of discretization orders and applicable to very strong shock waves. Furthermore, refinement techniques are considered as both efficiency and robustness enhancement strategies. Additionally, efficient non-linear solvers based on multigrid and Krylov subspace methods are presented. The accuracy, efficiency, and robustness of the solver is demonstrated using a variety of challenging aerodynamic test problems, which include turbulent high-lift and viscous hypersonic flows. Adaptive mesh refinement was found to play a critical role in obtaining a robust and efficient high-order accurate flow solver. A goal-oriented error estimation technique has been developed to estimate the discretization error of simulation outputs. For high-order discretizations, it is shown that functional output error super-convergence can be obtained, provided the discretization satisfies a property known as dual consistency. The dual consistency of the DG methods developed in this work is shown via mathematical analysis and numerical experimentation. Goal-oriented error estimation is also used to drive an hp-adaptive mesh refinement strategy, where a combination of mesh or h-refinement, and order or p-enrichment, is employed based on the smoothness of the solution. The results demonstrate that the combination of goal-oriented error estimation and hp-adaptation yield superior accuracy, as well as enhanced robustness and efficiency for a variety of aerodynamic flows including flows with strong shock waves. This work demonstrates that DG discretizations can be the basis of an accurate, efficient, and robust CFD solver. Furthermore, enhancing the robustness of DG methods does not adversely impact the accuracy or efficiency of the solver for challenging and complex flow problems. In particular, when considering the computation of shocked flows, this work demonstrates that the available shock capturing techniques are sufficiently accurate and robust, particularly when used in conjunction with adaptive mesh refinement . This work also demonstrates that robust solutions of the Reynolds Averaged Navier-Stokes (RANS) and turbulence model equations can be obtained for complex and challenging aerodynamic flows. In this context, the most robust strategy was determined to be a low-order turbulence model discretization coupled to a high-order discretization of the RANS equations. Although RANS solutions using high-order accurate discretizations of the turbulence model were obtained, the behavior of current-day RANS turbulence models discretized to high-order was found to be problematic, leading to solver robustness issues. This suggests that future work is warranted in the area of turbulence model formulation for use with high-order discretizations. Alternately, the use of Large-Eddy Simulation (LES) subgrid scale models with high-order DG methods offers the potential to leverage the high accuracy of these methods for very high fidelity turbulent simulations. This thesis has developed the algorithmic improvements that will lay the foundation for the development of a three-dimensional high-order flow solution strategy that can be used as the basis for future LES simulations.

ANNarchy: a code generation approach to neural simulations on parallel hardware

PubMed Central

Vitay, Julien; Dinkelbach, Helge Ü.; Hamker, Fred H.

2015-01-01

Many modern neural simulators focus on the simulation of networks of spiking neurons on parallel hardware. Another important framework in computational neuroscience, rate-coded neural networks, is mostly difficult or impossible to implement using these simulators. We present here the ANNarchy (Artificial Neural Networks architect) neural simulator, which allows to easily define and simulate rate-coded and spiking networks, as well as combinations of both. The interface in Python has been designed to be close to the PyNN interface, while the definition of neuron and synapse models can be specified using an equation-oriented mathematical description similar to the Brian neural simulator. This information is used to generate C++ code that will efficiently perform the simulation on the chosen parallel hardware (multi-core system or graphical processing unit). Several numerical methods are available to transform ordinary differential equations into an efficient C++code. We compare the parallel performance of the simulator to existing solutions. PMID:26283957

STOCHSIMGPU: parallel stochastic simulation for the Systems Biology Toolbox 2 for MATLAB.

PubMed

Klingbeil, Guido; Erban, Radek; Giles, Mike; Maini, Philip K

2011-04-15

The importance of stochasticity in biological systems is becoming increasingly recognized and the computational cost of biologically realistic stochastic simulations urgently requires development of efficient software. We present a new software tool STOCHSIMGPU that exploits graphics processing units (GPUs) for parallel stochastic simulations of biological/chemical reaction systems and show that significant gains in efficiency can be made. It is integrated into MATLAB and works with the Systems Biology Toolbox 2 (SBTOOLBOX2) for MATLAB. The GPU-based parallel implementation of the Gillespie stochastic simulation algorithm (SSA), the logarithmic direct method (LDM) and the next reaction method (NRM) is approximately 85 times faster than the sequential implementation of the NRM on a central processing unit (CPU). Using our software does not require any changes to the user's models, since it acts as a direct replacement of the stochastic simulation software of the SBTOOLBOX2. The software is open source under the GPL v3 and available at http://www.maths.ox.ac.uk/cmb/STOCHSIMGPU. The web site also contains supplementary information. klingbeil@maths.ox.ac.uk Supplementary data are available at Bioinformatics online.

A derivation and scalable implementation of the synchronous parallel kinetic Monte Carlo method for simulating long-time dynamics

NASA Astrophysics Data System (ADS)

Byun, Hye Suk; El-Naggar, Mohamed Y.; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya

2017-10-01

Kinetic Monte Carlo (KMC) simulations are used to study long-time dynamics of a wide variety of systems. Unfortunately, the conventional KMC algorithm is not scalable to larger systems, since its time scale is inversely proportional to the simulated system size. A promising approach to resolving this issue is the synchronous parallel KMC (SPKMC) algorithm, which makes the time scale size-independent. This paper introduces a formal derivation of the SPKMC algorithm based on local transition-state and time-dependent Hartree approximations, as well as its scalable parallel implementation based on a dual linked-list cell method. The resulting algorithm has achieved a weak-scaling parallel efficiency of 0.935 on 1024 Intel Xeon processors for simulating biological electron transfer dynamics in a 4.2 billion-heme system, as well as decent strong-scaling parallel efficiency. The parallel code has been used to simulate a lattice of cytochrome complexes on a bacterial-membrane nanowire, and it is broadly applicable to other problems such as computational synthesis of new materials.

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.

FAST SIMULATION OF SOLID TUMORS THERMAL ABLATION TREATMENTS WITH A 3D REACTION DIFFUSION MODEL *

PubMed Central

BERTACCINI, DANIELE; CALVETTI, DANIELA

2007-01-01

An efficient computational method for near real-time simulation of thermal ablation of tumors via radio frequencies is proposed. Model simulations of the temperature field in a 3D portion of tissue containing the tumoral mass for different patterns of source heating can be used to design the ablation procedure. The availability of a very efficient computational scheme makes it possible update the predicted outcome of the procedure in real time. In the algorithms proposed here a discretization in space of the governing equations is followed by an adaptive time integration based on implicit multistep formulas. A modification of the ode15s MATLAB function which uses Krylov space iterative methods for the solution of for the linear systems arising at each integration step makes it possible to perform the simulations on standard desktop for much finer grids than using the built-in ode15s. The proposed algorithm can be applied to a wide class of nonlinear parabolic differential equations. PMID:17173888

A note on the kappa statistic for clustered dichotomous data.

PubMed

Zhou, Ming; Yang, Zhao

2014-06-30

The kappa statistic is widely used to assess the agreement between two raters. Motivated by a simulation-based cluster bootstrap method to calculate the variance of the kappa statistic for clustered physician-patients dichotomous data, we investigate its special correlation structure and develop a new simple and efficient data generation algorithm. For the clustered physician-patients dichotomous data, based on the delta method and its special covariance structure, we propose a semi-parametric variance estimator for the kappa statistic. An extensive Monte Carlo simulation study is performed to evaluate the performance of the new proposal and five existing methods with respect to the empirical coverage probability, root-mean-square error, and average width of the 95% confidence interval for the kappa statistic. The variance estimator ignoring the dependence within a cluster is generally inappropriate, and the variance estimators from the new proposal, bootstrap-based methods, and the sampling-based delta method perform reasonably well for at least a moderately large number of clusters (e.g., the number of clusters K ⩾50). The new proposal and sampling-based delta method provide convenient tools for efficient computations and non-simulation-based alternatives to the existing bootstrap-based methods. Moreover, the new proposal has acceptable performance even when the number of clusters is as small as K = 25. To illustrate the practical application of all the methods, one psychiatric research data and two simulated clustered physician-patients dichotomous data are analyzed. Copyright © 2014 John Wiley & Sons, Ltd.

Using the entire history in the analysis of nested case cohort samples.

PubMed

Rivera, C L; Lumley, T

2016-08-15

Countermatching designs can provide more efficient estimates than simple matching or case-cohort designs in certain situations such as when good surrogate variables for an exposure of interest are available. We extend pseudolikelihood estimation for the Cox model under countermatching designs to models where time-varying covariates are considered. We also implement pseudolikelihood with calibrated weights to improve efficiency in nested case-control designs in the presence of time-varying variables. A simulation study is carried out, which considers four different scenarios including a binary time-dependent variable, a continuous time-dependent variable, and the case including interactions in each. Simulation results show that pseudolikelihood with calibrated weights under countermatching offers large gains in efficiency if compared to case-cohort. Pseudolikelihood with calibrated weights yielded more efficient estimators than pseudolikelihood estimators. Additionally, estimators were more efficient under countermatching than under case-cohort for the situations considered. The methods are illustrated using the Colorado Plateau uranium miners cohort. Furthermore, we present a general method to generate survival times with time-varying covariates. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

Feeding of swimming Paramecium with fore-aft asymmetry in viscous fluid

NASA Astrophysics Data System (ADS)

Zhang, Peng; Jana, Saikat; Giarra, Matthew; Vlachos, Pavlos; Jung, Sunghwan

2013-11-01

Swimming behaviours and feeding efficiencies of Paramecium Multimicronucleatum with fore-aft asymmetric body shapes are studied experimentally and numerically. Among various possible swimming ways, ciliates typically exhibit only one preferred swimming directions in favorable conditions. Ciliates, like Paramecia, with fore-aft asymmetric shapes preferably swim towards the slender anterior while feeding fluid to the oral groove located at the center of the body. Since both feeding and swimming efficiencies are influenced by fluid motions around the body, it is important to reveal the fluid mechanics around a moving object. Experimentally, μ-PIV methods are employed to characterize the source-dipole streamline patterns and fluid motions around Paramecium. Numerical simulations by boundary element methods are also used to evaluate surface stresses and velocities, which give insights into the efficiencies of swimming and feeding depending on body asymmetry. It is concluded that a slender anterior and fat posterior increases the combined efficiency of swimming and feeding, which matches well with actual shapes of Paramecium. Discrepancies between experiments and simulations are also discussed.

Multiscale Modeling of Plasmon-Enhanced Power Conversion Efficiency in Nanostructured Solar Cells.

PubMed

Meng, Lingyi; Yam, ChiYung; Zhang, Yu; Wang, Rulin; Chen, GuanHua

2015-11-05

The unique optical properties of nanometallic structures can be exploited to confine light at subwavelength scales. This excellent light trapping is critical to improve light absorption efficiency in nanoscale photovoltaic devices. Here, we apply a multiscale quantum mechanics/electromagnetics (QM/EM) method to model the current-voltage characteristics and optical properties of plasmonic nanowire-based solar cells. The QM/EM method features a combination of first-principles quantum mechanical treatment of the photoactive component and classical description of electromagnetic environment. The coupled optical-electrical QM/EM simulations demonstrate a dramatic enhancement for power conversion efficiency of nanowire solar cells due to the surface plasmon effect of nanometallic structures. The improvement is attributed to the enhanced scattering of light into the photoactive layer. We further investigate the optimal configuration of the nanostructured solar cell. Our QM/EM simulation result demonstrates that a further increase of internal quantum efficiency can be achieved by scattering light into the n-doped region of the device.

A reduced-order integral formulation to account for the finite size effect of isotropic square panels using the transfer matrix method.

PubMed

Bonfiglio, Paolo; Pompoli, Francesco; Lionti, Riccardo

2016-04-01

The transfer matrix method is a well-established prediction tool for the simulation of sound transmission loss and the sound absorption coefficient of flat multilayer systems. Much research has been dedicated to enhancing the accuracy of the method by introducing a finite size effect of the structure to be simulated. The aim of this paper is to present a reduced-order integral formulation to predict radiation efficiency and radiation impedance for a panel with equal lateral dimensions. The results are presented and discussed for different materials in terms of radiation efficiency, sound transmission loss, and the sound absorption coefficient. Finally, the application of the proposed methodology for rectangular multilayer systems is also investigated and validated against experimental data.

Bypassing the malfunction junction in warm dense matter simulations

NASA Astrophysics Data System (ADS)

Cangi, Attila; Pribram-Jones, Aurora

2015-03-01

Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature and high-density conditions. The state-of-the-art approach to model electrons and ions under those conditions is density functional theory molecular dynamics, but this method's computational cost skyrockets as temperatures and densities increase. We propose finite-temperature potential functional theory as an in-principle-exact alternative that suffers no such drawback. In analogy to the zero-temperature theory developed previously, we derive an orbital-free free energy approximation through a coupling-constant formalism. Our density approximation and its associated free energy approximation demonstrate the method's accuracy and efficiency. A.C. has been partially supported by NSF Grant CHE-1112442. A.P.J. is supported by DOE Grant DE-FG02-97ER25308.

An indirect approach to the extensive calculation of relationship coefficients

PubMed Central

Colleau, Jean-Jacques

2002-01-01

A method was described for calculating population statistics on relationship coefficients without using corresponding individual data. It relied on the structure of the inverse of the numerator relationship matrix between individuals under investigation and ancestors. Computation times were observed on simulated populations and were compared to those incurred with a conventional direct approach. The indirect approach turned out to be very efficient for multiplying the relationship matrix corresponding to planned matings (full design) by any vector. Efficiency was generally still good or very good for calculating statistics on these simulated populations. An extreme implementation of the method is the calculation of inbreeding coefficients themselves. Relative performances of the indirect method were good except when many full-sibs during many generations existed in the population. PMID:12270102

GPU-based Efficient Realistic Techniques for Bleeding and Smoke Generation in Surgical Simulators

PubMed Central

Halic, Tansel; Sankaranarayanan, Ganesh; De, Suvranu

2010-01-01

Background In actual surgery, smoke and bleeding due to cautery processes, provide important visual cues to the surgeon which have been proposed as factors in surgical skill assessment. While several virtual reality (VR)-based surgical simulators have incorporated effects of bleeding and smoke generation, they are not realistic due to the requirement of real time performance. To be interactive, visual update must be performed at least 30 Hz and haptic (touch) information must be refreshed at 1 kHz. Simulation of smoke and bleeding is, therefore, either ignored or simulated using highly simplified techniques since other computationally intensive processes compete for the available CPU resources. Methods In this work, we develop a novel low-cost method to generate realistic bleeding and smoke in VR-based surgical simulators which outsources the computations to the graphical processing unit (GPU), thus freeing up the CPU for other time-critical tasks. This method is independent of the complexity of the organ models in the virtual environment. User studies were performed using 20 subjects to determine the visual quality of the simulations compared to real surgical videos. Results The smoke and bleeding simulation were implemented as part of a Laparoscopic Adjustable Gastric Banding (LAGB) simulator. For the bleeding simulation, the original implementation using the shader did not incur in noticeable overhead. However, for smoke generation, an I/O (Input/Output) bottleneck was observed and two different methods were developed to overcome this limitation. Based on our benchmark results, a buffered approach performed better than a pipelined approach and could support up to 15 video streams in real time. Human subject studies showed that the visual realism of the simulations were as good as in real surgery (median rating of 4 on a 5-point Likert scale). Conclusions Based on the performance results and subject study, both bleeding and smoke simulations were concluded to be efficient, highly realistic and well suited in VR-based surgical simulators. PMID:20878651

Simulation and experimental design of a new advanced variable step size Incremental Conductance MPPT algorithm for PV systems.

PubMed

Loukriz, Abdelhamid; Haddadi, Mourad; Messalti, Sabir

2016-05-01

Improvement of the efficiency of photovoltaic system based on new maximum power point tracking (MPPT) algorithms is the most promising solution due to its low cost and its easy implementation without equipment updating. Many MPPT methods with fixed step size have been developed. However, when atmospheric conditions change rapidly , the performance of conventional algorithms is reduced. In this paper, a new variable step size Incremental Conductance IC MPPT algorithm has been proposed. Modeling and simulation of different operational conditions of conventional Incremental Conductance IC and proposed methods are presented. The proposed method was developed and tested successfully on a photovoltaic system based on Flyback converter and control circuit using dsPIC30F4011. Both, simulation and experimental design are provided in several aspects. A comparative study between the proposed variable step size and fixed step size IC MPPT method under similar operating conditions is presented. The obtained results demonstrate the efficiency of the proposed MPPT algorithm in terms of speed in MPP tracking and accuracy. Copyright © 2015 ISA. Published by Elsevier Ltd. All rights reserved.

GPUs, a New Tool of Acceleration in CFD: Efficiency and Reliability on Smoothed Particle Hydrodynamics Methods

PubMed Central

Crespo, Alejandro C.; Dominguez, Jose M.; Barreiro, Anxo; Gómez-Gesteira, Moncho; Rogers, Benedict D.

2011-01-01

Smoothed Particle Hydrodynamics (SPH) is a numerical method commonly used in Computational Fluid Dynamics (CFD) to simulate complex free-surface flows. Simulations with this mesh-free particle method far exceed the capacity of a single processor. In this paper, as part of a dual-functioning code for either central processing units (CPUs) or Graphics Processor Units (GPUs), a parallelisation using GPUs is presented. The GPU parallelisation technique uses the Compute Unified Device Architecture (CUDA) of nVidia devices. Simulations with more than one million particles on a single GPU card exhibit speedups of up to two orders of magnitude over using a single-core CPU. It is demonstrated that the code achieves different speedups with different CUDA-enabled GPUs. The numerical behaviour of the SPH code is validated with a standard benchmark test case of dam break flow impacting on an obstacle where good agreement with the experimental results is observed. Both the achieved speed-ups and the quantitative agreement with experiments suggest that CUDA-based GPU programming can be used in SPH methods with efficiency and reliability. PMID:21695185

Single-shot T2 mapping using overlapping-echo detachment planar imaging and a deep convolutional neural network.

PubMed

Cai, Congbo; Wang, Chao; Zeng, Yiqing; Cai, Shuhui; Liang, Dong; Wu, Yawen; Chen, Zhong; Ding, Xinghao; Zhong, Jianhui

2018-04-24

An end-to-end deep convolutional neural network (CNN) based on deep residual network (ResNet) was proposed to efficiently reconstruct reliable T 2 mapping from single-shot overlapping-echo detachment (OLED) planar imaging. The training dataset was obtained from simulations that were carried out on SPROM (Simulation with PRoduct Operator Matrix) software developed by our group. The relationship between the original OLED image containing two echo signals and the corresponding T 2 mapping was learned by ResNet training. After the ResNet was trained, it was applied to reconstruct the T 2 mapping from simulation and in vivo human brain data. Although the ResNet was trained entirely on simulated data, the trained network was generalized well to real human brain data. The results from simulation and in vivo human brain experiments show that the proposed method significantly outperforms the echo-detachment-based method. Reliable T 2 mapping with higher accuracy is achieved within 30 ms after the network has been trained, while the echo-detachment-based OLED reconstruction method took approximately 2 min. The proposed method will facilitate real-time dynamic and quantitative MR imaging via OLED sequence, and deep convolutional neural network has the potential to reconstruct maps from complex MRI sequences efficiently. © 2018 International Society for Magnetic Resonance in Medicine.

Determination of light extinction efficiency of diesel soot from smoke opacity measurements

NASA Astrophysics Data System (ADS)

Lapuerta, Magín; Martos, Francisco J.; Cárdenas, M. Dolores

2005-10-01

An experimental method for the indirect determination of the light extinction efficiency of the exhaust gas emitted by diesel engines is proposed in this paper, based on the simultaneous measurement of spot opacity and continuous opacity, together with the double modelling of the associated soot concentration. The first model simulates the projection of a differently sized soot particle population enclosed in an exhaust gas sample on the filter of a spot opacimeter. The second one simulates the light extinction caused by the soot particles flowing in the exhaust gas stream in an online continuous opacimeter, on the basis of the Beer-Lambert law. This method is an alternative to other theoretical or semi-empirical complex methods which have proved to be inadequate in the case of soot agglomerates. The application of this method to a set of experimental smoke measurements from a commercial light-duty DI diesel engine typical of vehicle road transportation permitted us to draw conclusions about the effect of different engine conditions on the mean light extinction efficiency of the soot particles flowing in the raw exhaust gas stream.

Nested sparse grid collocation method with delay and transformation for subsurface flow and transport problems

NASA Astrophysics Data System (ADS)

Liao, Qinzhuo; Zhang, Dongxiao; Tchelepi, Hamdi

2017-06-01

In numerical modeling of subsurface flow and transport problems, formation properties may not be deterministically characterized, which leads to uncertainty in simulation results. In this study, we propose a sparse grid collocation method, which adopts nested quadrature rules with delay and transformation to quantify the uncertainty of model solutions. We show that the nested Kronrod-Patterson-Hermite quadrature is more efficient than the unnested Gauss-Hermite quadrature. We compare the convergence rates of various quadrature rules including the domain truncation and domain mapping approaches. To further improve accuracy and efficiency, we present a delayed process in selecting quadrature nodes and a transformed process for approximating unsmooth or discontinuous solutions. The proposed method is tested by an analytical function and in one-dimensional single-phase and two-phase flow problems with different spatial variances and correlation lengths. An additional example is given to demonstrate its applicability to three-dimensional black-oil models. It is found from these examples that the proposed method provides a promising approach for obtaining satisfactory estimation of the solution statistics and is much more efficient than the Monte-Carlo simulations.

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.

Transport of Cryptosporidium parvum Oocysts in Charge Heterogeneous Porous Media: Microfluidics Experiment and Numerical Simulation

NASA Astrophysics Data System (ADS)

Liu, Y.; Meng, X.; Guo, Z.; Zhang, C.; Nguyen, T. H.; Hu, D.; Ji, J.; Yang, X.

2017-12-01

Colloidal attachment on charge heterogeneous grains has significant environmental implications for transport of hazardous colloids, such as pathogens, in the aquifer, where iron, manganese, and aluminium oxide minerals are the major source of surface charge heterogeneity of the aquifer grains. A patchwise surface charge model is often used to describe the surface charge heterogeneity of the grains. In the patchwise model, the colloidal attachment efficiency is linearly correlated with the fraction of the favorable patches (θ=λ(θf - θu)+θu). However, our previous microfluidic study showed that the attachment efficiency of oocysts of Cryptosporidium parvum, a waterborne protozoan parasite, was not linear correlated with the fraction of the favorable patches (λ). In this study, we developed a pore scale model to simulate colloidal transport and attachment on charge heterogeneous grains. The flow field was simulated using the LBM method and colloidal transport and attachment were simulated using the Lagrange particle tracking method. The pore scale model was calibrated with experimental results of colloidal and oocyst transport in microfluidic devices and was then used to simulate oocyst transport in charge heterogeneous porous media under a variety of environmental relative conditions, i.e. the fraction of favorable patchwise, ionic strength, and pH. The results of the pore scale simulations were used to evaluate the effect of surface charge heterogeneity on upscaling of oocyst transport from pore to continuum scale and to develop an applicable correlation between colloidal attachment efficiency and the fraction of the favorable patches.

An efficient soil water balance model based on hybrid numerical and statistical methods

NASA Astrophysics Data System (ADS)

Mao, Wei; Yang, Jinzhong; Zhu, Yan; Ye, Ming; Liu, Zhao; Wu, Jingwei

2018-04-01

Most soil water balance models only consider downward soil water movement driven by gravitational potential, and thus cannot simulate upward soil water movement driven by evapotranspiration especially in agricultural areas. In addition, the models cannot be used for simulating soil water movement in heterogeneous soils, and usually require many empirical parameters. To resolve these problems, this study derives a new one-dimensional water balance model for simulating both downward and upward soil water movement in heterogeneous unsaturated zones. The new model is based on a hybrid of numerical and statistical methods, and only requires four physical parameters. The model uses three governing equations to consider three terms that impact soil water movement, including the advective term driven by gravitational potential, the source/sink term driven by external forces (e.g., evapotranspiration), and the diffusive term driven by matric potential. The three governing equations are solved separately by using the hybrid numerical and statistical methods (e.g., linear regression method) that consider soil heterogeneity. The four soil hydraulic parameters required by the new models are as follows: saturated hydraulic conductivity, saturated water content, field capacity, and residual water content. The strength and weakness of the new model are evaluated by using two published studies, three hypothetical examples and a real-world application. The evaluation is performed by comparing the simulation results of the new model with corresponding results presented in the published studies, obtained using HYDRUS-1D and observation data. The evaluation indicates that the new model is accurate and efficient for simulating upward soil water flow in heterogeneous soils with complex boundary conditions. The new model is used for evaluating different drainage functions, and the square drainage function and the power drainage function are recommended. Computational efficiency of the new model makes it particularly suitable for large-scale simulation of soil water movement, because the new model can be used with coarse discretization in space and time.

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.

Adjoint-Based Aerodynamic Design of Complex Aerospace Configurations

NASA Technical Reports Server (NTRS)

Nielsen, Eric J.

2016-01-01

An overview of twenty years of adjoint-based aerodynamic design research at NASA Langley Research Center is presented. Adjoint-based algorithms provide a powerful tool for efficient sensitivity analysis of complex large-scale computational fluid dynamics (CFD) simulations. Unlike alternative approaches for which computational expense generally scales with the number of design parameters, adjoint techniques yield sensitivity derivatives of a simulation output with respect to all input parameters at the cost of a single additional simulation. With modern large-scale CFD applications often requiring millions of compute hours for a single analysis, the efficiency afforded by adjoint methods is critical in realizing a computationally tractable design optimization capability for such applications.

Distributed Relaxation Multigrid and Defect Correction Applied to the Compressible Navier-Stokes Equations

NASA Technical Reports Server (NTRS)

Thomas, J. L.; Diskin, B.; Brandt, A.

1999-01-01

The distributed-relaxation multigrid and defect- correction methods are applied to the two- dimensional compressible Navier-Stokes equations. The formulation is intended for high Reynolds number applications and several applications are made at a laminar Reynolds number of 10,000. A staggered- grid arrangement of variables is used; the coupled pressure and internal energy equations are solved together with multigrid, requiring a block 2x2 matrix solution. Textbook multigrid efficiencies are attained for incompressible and slightly compressible simulations of the boundary layer on a flat plate. Textbook efficiencies are obtained for compressible simulations up to Mach numbers of 0.7 for a viscous wake simulation.

Efficient direct yaw moment control: tyre slip power loss minimisation for four-independent wheel drive vehicle

NASA Astrophysics Data System (ADS)

Kobayashi, Takao; Katsuyama, Etsuo; Sugiura, Hideki; Ono, Eiichi; Yamamoto, Masaki

2018-05-01

This paper proposes an efficient direct yaw moment control (DYC) capable of minimising tyre slip power loss on contact patches for a four-independent wheel drive vehicle. Simulations identified a significant power loss reduction with a direct yaw moment due to a change in steer characteristics during acceleration or deceleration while turning. Simultaneously, the vehicle motion can be stabilised. As a result, the proposed control method can ensure compatibility between vehicle dynamics performance and energy efficiency. This paper also describes the results of a full-vehicle simulation that was conducted to examine the effectiveness of the proposed DYC.

Robust large-scale parallel nonlinear solvers for simulations.

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

Bader, Brett William; Pawlowski, Roger Patrick; Kolda, Tamara Gibson

2005-11-01

This report documents research to develop robust and efficient solution techniques for solving large-scale systems of nonlinear equations. The most widely used method for solving systems of nonlinear equations is Newton's method. While much research has been devoted to augmenting Newton-based solvers (usually with globalization techniques), little has been devoted to exploring the application of different models. Our research has been directed at evaluating techniques using different models than Newton's method: a lower order model, Broyden's method, and a higher order model, the tensor method. We have developed large-scale versions of each of these models and have demonstrated their usemore » in important applications at Sandia. Broyden's method replaces the Jacobian with an approximation, allowing codes that cannot evaluate a Jacobian or have an inaccurate Jacobian to converge to a solution. Limited-memory methods, which have been successful in optimization, allow us to extend this approach to large-scale problems. We compare the robustness and efficiency of Newton's method, modified Newton's method, Jacobian-free Newton-Krylov method, and our limited-memory Broyden method. Comparisons are carried out for large-scale applications of fluid flow simulations and electronic circuit simulations. Results show that, in cases where the Jacobian was inaccurate or could not be computed, Broyden's method converged in some cases where Newton's method failed to converge. We identify conditions where Broyden's method can be more efficient than Newton's method. We also present modifications to a large-scale tensor method, originally proposed by Bouaricha, for greater efficiency, better robustness, and wider applicability. Tensor methods are an alternative to Newton-based methods and are based on computing a step based on a local quadratic model rather than a linear model. The advantage of Bouaricha's method is that it can use any existing linear solver, which makes it simple to write and easily portable. However, the method usually takes twice as long to solve as Newton-GMRES on general problems because it solves two linear systems at each iteration. In this paper, we discuss modifications to Bouaricha's method for a practical implementation, including a special globalization technique and other modifications for greater efficiency. We present numerical results showing computational advantages over Newton-GMRES on some realistic problems. We further discuss a new approach for dealing with singular (or ill-conditioned) matrices. In particular, we modify an algorithm for identifying a turning point so that an increasingly ill-conditioned Jacobian does not prevent convergence.« less

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.

Method for Evaluating Energy Use of Dishwashers, Clothes Washers, and Clothes Dryers: Preprint

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

Eastment, M.; Hendron, R.

Building America teams are researching opportunities to improve energy efficiency for some of the more challenging end-uses, such as lighting (both fixed and occupant-provided), appliances (clothes washer, dishwasher, clothes dryer, refrigerator, and range), and miscellaneous electric loads, which are all heavily dependent on occupant behavior and product choices. These end-uses have grown to be a much more significant fraction of total household energy use (as much as 50% for very efficient homes) as energy efficient homes have become more commonplace through programs such as ENERGY STAR and Building America. As modern appliances become more sophisticated the residential energy analyst ismore » faced with a daunting task in trying to calculate the energy savings of high efficiency appliances. Unfortunately, most whole-building simulation tools do not allow the input of detailed appliance specifications. Using DOE test procedures the method outlined in this paper presents a reasonable way to generate inputs for whole-building energy-simulation tools. The information necessary to generate these inputs is available on Energy-Guide labels, the ENERGY-STAR website, California Energy Commission's Appliance website and manufacturer's literature. Building America has developed a standard method for analyzing the effect of high efficiency appliances on whole-building energy consumption when compared to the Building America's Research Benchmark building.« less

Arm retraction dynamics of entangled star polymers: A forward flux sampling method study

NASA Astrophysics Data System (ADS)

Zhu, Jian; Likhtman, Alexei E.; Wang, Zuowei

2017-07-01

The study of dynamics and rheology of well-entangled branched polymers remains a challenge for computer simulations due to the exponentially growing terminal relaxation times of these polymers with increasing molecular weights. We present an efficient simulation algorithm for studying the arm retraction dynamics of entangled star polymers by combining the coarse-grained slip-spring (SS) model with the forward flux sampling (FFS) method. This algorithm is first applied to simulate symmetric star polymers in the absence of constraint release (CR). The reaction coordinate for the FFS method is determined by finding good agreement of the simulation results on the terminal relaxation times of mildly entangled stars with those obtained from direct shooting SS model simulations with the relative difference between them less than 5%. The FFS simulations are then carried out for strongly entangled stars with arm lengths up to 16 entanglements that are far beyond the accessibility of brute force simulations in the non-CR condition. Apart from the terminal relaxation times, the same method can also be applied to generate the relaxation spectra of all entanglements along the arms which are desired for the development of quantitative theories of entangled branched polymers. Furthermore, we propose a numerical route to construct the experimentally measurable relaxation correlation functions by effectively linking the data stored at each interface during the FFS runs. The obtained star arm end-to-end vector relaxation functions Φ (t ) and the stress relaxation function G(t) are found to be in reasonably good agreement with standard SS simulation results in the terminal regime. Finally, we demonstrate that this simulation method can be conveniently extended to study the arm-retraction problem in entangled star polymer melts with CR by modifying the definition of the reaction coordinate, while the computational efficiency will depend on the particular slip-spring or slip-link model employed.

New Distributed Multipole Methods for Accurate Electrostatics for Large-Scale Biomolecular Simultations

NASA Astrophysics Data System (ADS)

Sagui, Celeste

2006-03-01

An accurate and numerically efficient treatment of electrostatics is essential for biomolecular simulations, as this stabilizes much of the delicate 3-d structure associated with biomolecules. Currently, force fields such as AMBER and CHARMM assign ``partial charges'' to every atom in a simulation in order to model the interatomic electrostatic forces, so that the calculation of the electrostatics rapidly becomes the computational bottleneck in large-scale simulations. There are two main issues associated with the current treatment of classical electrostatics: (i) how does one eliminate the artifacts associated with the point-charges (e.g., the underdetermined nature of the current RESP fitting procedure for large, flexible molecules) used in the force fields in a physically meaningful way? (ii) how does one efficiently simulate the very costly long-range electrostatic interactions? Recently, we have dealt with both of these challenges as follows. In order to improve the description of the molecular electrostatic potentials (MEPs), a new distributed multipole analysis based on localized functions -- Wannier, Boys, and Edminston-Ruedenberg -- was introduced, which allows for a first principles calculation of the partial charges and multipoles. Through a suitable generalization of the particle mesh Ewald (PME) and multigrid method, one can treat electrostatic multipoles all the way to hexadecapoles all without prohibitive extra costs. The importance of these methods for large-scale simulations will be discussed, and examplified by simulations from polarizable DNA models.

A General Simulation Method for Multiple Bodies in Proximate Flight

NASA Technical Reports Server (NTRS)

Meakin, Robert L.

2003-01-01

Methods of unsteady aerodynamic simulation for an arbitrary number of independent bodies flying in close proximity are considered. A novel method to efficiently detect collision contact points is described. A method to compute body trajectories in response to aerodynamic loads, applied loads, and inter-body collisions is also given. The physical correctness of the methods are verified by comparison to a set of analytic solutions. The methods, combined with a Navier-Stokes solver, are used to demonstrate the possibility of predicting the unsteady aerodynamics and flight trajectories of moving bodies that involve rigid-body collisions.

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.

Single-step reinitialization and extending algorithms for level-set based multi-phase flow simulations

NASA Astrophysics Data System (ADS)

Fu, Lin; Hu, Xiangyu Y.; Adams, Nikolaus A.

2017-12-01

We propose efficient single-step formulations for reinitialization and extending algorithms, which are critical components of level-set based interface-tracking methods. The level-set field is reinitialized with a single-step (non iterative) "forward tracing" algorithm. A minimum set of cells is defined that describes the interface, and reinitialization employs only data from these cells. Fluid states are extrapolated or extended across the interface by a single-step "backward tracing" algorithm. Both algorithms, which are motivated by analogy to ray-tracing, avoid multiple block-boundary data exchanges that are inevitable for iterative reinitialization and extending approaches within a parallel-computing environment. The single-step algorithms are combined with a multi-resolution conservative sharp-interface method and validated by a wide range of benchmark test cases. We demonstrate that the proposed reinitialization method achieves second-order accuracy in conserving the volume of each phase. The interface location is invariant to reapplication of the single-step reinitialization. Generally, we observe smaller absolute errors than for standard iterative reinitialization on the same grid. The computational efficiency is higher than for the standard and typical high-order iterative reinitialization methods. We observe a 2- to 6-times efficiency improvement over the standard method for serial execution. The proposed single-step extending algorithm, which is commonly employed for assigning data to ghost cells with ghost-fluid or conservative interface interaction methods, shows about 10-times efficiency improvement over the standard method while maintaining same accuracy. Despite their simplicity, the proposed algorithms offer an efficient and robust alternative to iterative reinitialization and extending methods for level-set based multi-phase simulations.

Parallel implementation of the particle simulation method with dynamic load balancing: Toward realistic geodynamical simulation

NASA Astrophysics Data System (ADS)

Furuichi, M.; Nishiura, D.

2015-12-01

Fully Lagrangian methods such as Smoothed Particle Hydrodynamics (SPH) and Discrete Element Method (DEM) have been widely used to solve the continuum and particles motions in the computational geodynamics field. These mesh-free methods are suitable for the problems with the complex geometry and boundary. In addition, their Lagrangian nature allows non-diffusive advection useful for tracking history dependent properties (e.g. rheology) of the material. These potential advantages over the mesh-based methods offer effective numerical applications to the geophysical flow and tectonic processes, which are for example, tsunami with free surface and floating body, magma intrusion with fracture of rock, and shear zone pattern generation of granular deformation. In order to investigate such geodynamical problems with the particle based methods, over millions to billion particles are required for the realistic simulation. Parallel computing is therefore important for handling such huge computational cost. An efficient parallel implementation of SPH and DEM methods is however known to be difficult especially for the distributed-memory architecture. Lagrangian methods inherently show workload imbalance problem for parallelization with the fixed domain in space, because particles move around and workloads change during the simulation. Therefore dynamic load balance is key technique to perform the large scale SPH and DEM simulation. In this work, we present the parallel implementation technique of SPH and DEM method utilizing dynamic load balancing algorithms toward the high resolution simulation over large domain using the massively parallel super computer system. Our method utilizes the imbalances of the executed time of each MPI process as the nonlinear term of parallel domain decomposition and minimizes them with the Newton like iteration method. In order to perform flexible domain decomposition in space, the slice-grid algorithm is used. Numerical tests show that our approach is suitable for solving the particles with different calculation costs (e.g. boundary particles) as well as the heterogeneous computer architecture. We analyze the parallel efficiency and scalability on the super computer systems (K-computer, Earth simulator 3, etc.).

Derek Vigil-Fowler | NREL

Science.gov Websites

simulation methods for materials physics and chemistry, with particular expertise in post-DFT, high accuracy methods such as the GW approximation for electronic structure and random phase approximation (RPA) total the art in computational methods, including efficient methods for including the effects of substrates

A comparison of numerical methods for the prediction of two-dimensional heat transfer in an electrothermal deicer pad. M.S. Thesis. Final Contractor Report

NASA Technical Reports Server (NTRS)

Wright, William B.

1988-01-01

Transient, numerical simulations of the deicing of composite aircraft components by electrothermal heating have been performed in a 2-D rectangular geometry. Seven numerical schemes and four solution methods were used to find the most efficient numerical procedure for this problem. The phase change in the ice was simulated using the Enthalpy method along with the Method for Assumed States. Numerical solutions illustrating deicer performance for various conditions are presented. Comparisons are made with previous numerical models and with experimental data. The simulation can also be used to solve a variety of other heat conduction problems involving composite bodies.

Innovative and Advanced Coupled Neutron Transport and Thermal Hydraulic Method (Tool) for the Design, Analysis and Optimization of VHTR/NGNP Prismatic Reactors

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

Rahnema, Farzad; Garimeela, Srinivas; Ougouag, Abderrafi

2013-11-29

This project will develop a 3D, advanced coarse mesh transport method (COMET-Hex) for steady- state and transient analyses in advanced very high-temperature reactors (VHTRs). The project will lead to a coupled neutronics and thermal hydraulic (T/H) core simulation tool with fuel depletion capability. The computational tool will be developed in hexagonal geometry, based solely on transport theory without (spatial) homogenization in complicated 3D geometries. In addition to the hexagonal geometry extension, collaborators will concurrently develop three additional capabilities to increase the code’s versatility as an advanced and robust core simulator for VHTRs. First, the project team will develop and implementmore » a depletion method within the core simulator. Second, the team will develop an elementary (proof-of-concept) 1D time-dependent transport method for efficient transient analyses. The third capability will be a thermal hydraulic method coupled to the neutronics transport module for VHTRs. Current advancements in reactor core design are pushing VHTRs toward greater core and fuel heterogeneity to pursue higher burn-ups, efficiently transmute used fuel, maximize energy production, and improve plant economics and safety. As a result, an accurate and efficient neutron transport, with capabilities to treat heterogeneous burnable poison effects, is highly desirable for predicting VHTR neutronics performance. This research project’s primary objective is to advance the state of the art for reactor analysis.« less

Taming Log Files from Game/Simulation-Based Assessments: Data Models and Data Analysis Tools. Research Report. ETS RR-16-10

ERIC Educational Resources Information Center

Hao, Jiangang; Smith, Lawrence; Mislevy, Robert; von Davier, Alina; Bauer, Malcolm

2016-01-01

Extracting information efficiently from game/simulation-based assessment (G/SBA) logs requires two things: a well-structured log file and a set of analysis methods. In this report, we propose a generic data model specified as an extensible markup language (XML) schema for the log files of G/SBAs. We also propose a set of analysis methods for…

Tensor-product preconditioners for a space-time discontinuous Galerkin method

NASA Astrophysics Data System (ADS)

Diosady, Laslo T.; Murman, Scott M.

2014-10-01

A space-time discontinuous Galerkin spectral element discretization is presented for direct numerical simulation of the compressible Navier-Stokes equations. An efficient solution technique based on a matrix-free Newton-Krylov method is presented. A diagonalized alternating direction implicit preconditioner is extended to a space-time formulation using entropy variables. The effectiveness of this technique is demonstrated for the direct numerical simulation of turbulent flow in a channel.

Loading relativistic Maxwell distributions in particle simulations

NASA Astrophysics Data System (ADS)

Zenitani, Seiji

2015-04-01

Numerical algorithms to load relativistic Maxwell distributions in particle-in-cell (PIC) and Monte-Carlo simulations are presented. For stationary relativistic Maxwellian, the inverse transform method and the Sobol algorithm are reviewed. To boost particles to obtain relativistic shifted-Maxwellian, two rejection methods are proposed in a physically transparent manner. Their acceptance efficiencies are ≈50 % for generic cases and 100% for symmetric distributions. They can be combined with arbitrary base algorithms.

In silico concurrent multisite pH titration in proteins.

PubMed

Hu, Hao; Shen, Lin

2014-07-30

The concurrent proton binding at multiple sites in macromolecules such as proteins and nucleic acids is an important yet challenging problem in biochemistry. We develop an efficient generalized Hamiltonian approach to attack this issue. Based on the previously developed generalized-ensemble methods, an effective potential energy is constructed which combines the contributions of all (relevant) protonation states of the molecule. The effective potential preserves important phase regions of all states and, thus, allows efficient sampling of these regions in one simulation. The need for intermediate states in alchemical free energy simulations is greatly reduced. Free energy differences between different protonation states can be determined accurately and enable one to construct the grand canonical partition function. Therefore, the complicated concurrent multisite proton titration process of protein molecules can be satisfactorily simulated. Application of this method to the simulation of the pKa of Glu49, Asp50, and C-terminus of bovine pancreatic trypsin inhibitor shows reasonably good agreement with published experimental work. This method provides an unprecedented vivid picture of how different protonation states change their relative population upon pH titration. We believe that the method will be very useful in deciphering the molecular mechanism of pH-dependent biomolecular processes in terms of a detailed atomistic description. Copyright © 2014 Wiley Periodicals, Inc.

Cosolvent-Based Molecular Dynamics for Ensemble Docking: Practical Method for Generating Druggable Protein Conformations.

PubMed

Uehara, Shota; Tanaka, Shigenori

2017-04-24

Protein flexibility is a major hurdle in current structure-based virtual screening (VS). In spite of the recent advances in high-performance computing, protein-ligand docking methods still demand tremendous computational cost to take into account the full degree of protein flexibility. In this context, ensemble docking has proven its utility and efficiency for VS studies, but it still needs a rational and efficient method to select and/or generate multiple protein conformations. Molecular dynamics (MD) simulations are useful to produce distinct protein conformations without abundant experimental structures. In this study, we present a novel strategy that makes use of cosolvent-based molecular dynamics (CMD) simulations for ensemble docking. By mixing small organic molecules into a solvent, CMD can stimulate dynamic protein motions and induce partial conformational changes of binding pocket residues appropriate for the binding of diverse ligands. The present method has been applied to six diverse target proteins and assessed by VS experiments using many actives and decoys of DEKOIS 2.0. The simulation results have revealed that the CMD is beneficial for ensemble docking. Utilizing cosolvent simulation allows the generation of druggable protein conformations, improving the VS performance compared with the use of a single experimental structure or ensemble docking by standard MD with pure water as the solvent.

Bond breaking in epoxy systems: A combined QM/MM approach

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

Barr, Stephen A.; Ecker, Allison M.; Berry, Rajiv J., E-mail: Rajiv.Berry@us.af.mil

2016-06-28

A novel method to combine quantum mechanics (QM) and molecular mechanics has been developed to accurately and efficiently account for covalent bond breaking in polymer systems under high strain without the use of predetermined break locations. Use of this method will provide a better fundamental understanding of the mechano-chemical origins of fracture in thermosets. Since classical force fields cannot accurately account for bond breaking, and QM is too demanding to simulate large systems, a hybrid approach is required. In the method presented here, strain is applied to the system using a classical force field, and all bond lengths are monitored.more » When a bond is stretched past a threshold value, a zone surrounding the bond is used in a QM energy minimization to determine which, if any, bonds break. The QM results are then used to reconstitute the system to continue the classical simulation at progressively larger strain until another QM calculation is triggered. In this way, a QM calculation is only computed when and where needed, allowing for efficient simulations. A robust QM method for energy minimization has been determined, as well as appropriate values for the QM zone size and the threshold bond length. Compute times do not differ dramatically from classical molecular mechanical simulations.« less

Molecular dynamics simulations in hybrid particle-continuum schemes: Pitfalls and caveats

NASA Astrophysics Data System (ADS)

Stalter, S.; Yelash, L.; Emamy, N.; Statt, A.; Hanke, M.; Lukáčová-Medvid'ová, M.; Virnau, P.

2018-03-01

Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations typically pose a computational bottleneck, which we investigate in detail in this study. We find that it is preferable to simulate many small systems as opposed to a few large systems, and that a choice of a simple isokinetic thermostat is typically sufficient while thermostats such as Lowe-Andersen allow for simulations at elevated viscosity. We discuss suitable choices for time steps and finite-size effects which arise in the limit of very small simulation boxes. We also argue that if colloidal systems are considered as opposed to atomistic systems, the gap between microscopic and macroscopic simulations regarding time and length scales is significantly smaller. We propose a novel reduced-order technique for the coupling to the macroscopic solver, which allows us to approximate a non-linear stress-strain relation efficiently and thus further reduce computational effort of microscopic simulations.

Efficiently sampling conformations and pathways using the concurrent adaptive sampling (CAS) algorithm

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

Ahn, Surl-Hee; Grate, Jay W.; Darve, Eric F.

Molecular dynamics (MD) simulations are useful in obtaining thermodynamic and kinetic properties of bio-molecules but are limited by the timescale barrier, i.e., we may be unable to efficiently obtain properties because we need to run microseconds or longer simulations using femtoseconds time steps. While there are several existing methods to overcome this timescale barrier and efficiently sample thermodynamic and/or kinetic properties, problems remain in regard to being able to sample un- known systems, deal with high-dimensional space of collective variables, and focus the computational effort on slow timescales. Hence, a new sampling method, called the “Concurrent Adaptive Sampling (CAS) algorithm,”more » has been developed to tackle these three issues and efficiently obtain conformations and pathways. The method is not constrained to use only one or two collective variables, unlike most reaction coordinate-dependent methods. Instead, it can use a large number of collective vari- ables and uses macrostates (a partition of the collective variable space) to enhance the sampling. The exploration is done by running a large number of short simula- tions, and a clustering technique is used to accelerate the sampling. In this paper, we introduce the new methodology and show results from two-dimensional models and bio-molecules, such as penta-alanine and triazine polymer« less

Hybrid stochastic simulation of reaction-diffusion systems with slow and fast dynamics.

PubMed

Strehl, Robert; Ilie, Silvana

2015-12-21

In this paper, we present a novel hybrid method to simulate discrete stochastic reaction-diffusion models arising in biochemical signaling pathways. We study moderately stiff systems, for which we can partition each reaction or diffusion channel into either a slow or fast subset, based on its propensity. Numerical approaches missing this distinction are often limited with respect to computational run time or approximation quality. We design an approximate scheme that remedies these pitfalls by using a new blending strategy of the well-established inhomogeneous stochastic simulation algorithm and the tau-leaping simulation method. The advantages of our hybrid simulation algorithm are demonstrated on three benchmarking systems, with special focus on approximation accuracy and efficiency.

Non-adiabatic molecular dynamics by accelerated semiclassical Monte Carlo

DOE PAGES

White, Alexander J.; Gorshkov, Vyacheslav N.; Tretiak, Sergei; ...

2015-07-07

Non-adiabatic dynamics, where systems non-radiatively transition between electronic states, plays a crucial role in many photo-physical processes, such as fluorescence, phosphorescence, and photoisomerization. Methods for the simulation of non-adiabatic dynamics are typically either numerically impractical, highly complex, or based on approximations which can result in failure for even simple systems. Recently, the Semiclassical Monte Carlo (SCMC) approach was developed in an attempt to combine the accuracy of rigorous semiclassical methods with the efficiency and simplicity of widely used surface hopping methods. However, while SCMC was found to be more efficient than other semiclassical methods, it is not yet as efficientmore » as is needed to be used for large molecular systems. Here, we have developed two new methods: the accelerated-SCMC and the accelerated-SCMC with re-Gaussianization, which reduce the cost of the SCMC algorithm up to two orders of magnitude for certain systems. In many cases shown here, the new procedures are nearly as efficient as the commonly used surface hopping schemes, with little to no loss of accuracy. This implies that these modified SCMC algorithms will be of practical numerical solutions for simulating non-adiabatic dynamics in realistic molecular systems.« less

A sequential coalescent algorithm for chromosomal inversions

PubMed Central

Peischl, S; Koch, E; Guerrero, R F; Kirkpatrick, M

2013-01-01

Chromosomal inversions are common in natural populations and are believed to be involved in many important evolutionary phenomena, including speciation, the evolution of sex chromosomes and local adaptation. While recent advances in sequencing and genotyping methods are leading to rapidly increasing amounts of genome-wide sequence data that reveal interesting patterns of genetic variation within inverted regions, efficient simulation methods to study these patterns are largely missing. In this work, we extend the sequential Markovian coalescent, an approximation to the coalescent with recombination, to include the effects of polymorphic inversions on patterns of recombination. Results show that our algorithm is fast, memory-efficient and accurate, making it feasible to simulate large inversions in large populations for the first time. The SMC algorithm enables studies of patterns of genetic variation (for example, linkage disequilibria) and tests of hypotheses (using simulation-based approaches) that were previously intractable. PMID:23632894

Estimation of the lower and upper bounds on the probability of failure using subset simulation and random set theory

NASA Astrophysics Data System (ADS)

Alvarez, Diego A.; Uribe, Felipe; Hurtado, Jorge E.

2018-02-01

Random set theory is a general framework which comprises uncertainty in the form of probability boxes, possibility distributions, cumulative distribution functions, Dempster-Shafer structures or intervals; in addition, the dependence between the input variables can be expressed using copulas. In this paper, the lower and upper bounds on the probability of failure are calculated by means of random set theory. In order to accelerate the calculation, a well-known and efficient probability-based reliability method known as subset simulation is employed. This method is especially useful for finding small failure probabilities in both low- and high-dimensional spaces, disjoint failure domains and nonlinear limit state functions. The proposed methodology represents a drastic reduction of the computational labor implied by plain Monte Carlo simulation for problems defined with a mixture of representations for the input variables, while delivering similar results. Numerical examples illustrate the efficiency of the proposed approach.

Accelerated Enveloping Distribution Sampling: Enabling Sampling of Multiple End States while Preserving Local Energy Minima.

PubMed

Perthold, Jan Walther; Oostenbrink, Chris

2018-05-17

Enveloping distribution sampling (EDS) is an efficient approach to calculate multiple free-energy differences from a single molecular dynamics (MD) simulation. However, the construction of an appropriate reference-state Hamiltonian that samples all states efficiently is not straightforward. We propose a novel approach for the construction of the EDS reference-state Hamiltonian, related to a previously described procedure to smoothen energy landscapes. In contrast to previously suggested EDS approaches, our reference-state Hamiltonian preserves local energy minima of the combined end-states. Moreover, we propose an intuitive, robust and efficient parameter optimization scheme to tune EDS Hamiltonian parameters. We demonstrate the proposed method with established and novel test systems and conclude that our approach allows for the automated calculation of multiple free-energy differences from a single simulation. Accelerated EDS promises to be a robust and user-friendly method to compute free-energy differences based on solid statistical mechanics.

Efficient high-quality volume rendering of SPH data.

PubMed

Fraedrich, Roland; Auer, Stefan; Westermann, Rüdiger

2010-01-01

High quality volume rendering of SPH data requires a complex order-dependent resampling of particle quantities along the view rays. In this paper we present an efficient approach to perform this task using a novel view-space discretization of the simulation domain. Our method draws upon recent work on GPU-based particle voxelization for the efficient resampling of particles into uniform grids. We propose a new technique that leverages a perspective grid to adaptively discretize the view-volume, giving rise to a continuous level-of-detail sampling structure and reducing memory requirements compared to a uniform grid. In combination with a level-of-detail representation of the particle set, the perspective grid allows effectively reducing the amount of primitives to be processed at run-time. We demonstrate the quality and performance of our method for the rendering of fluid and gas dynamics SPH simulations consisting of many millions of particles.

A hybrid parallel architecture for electrostatic interactions in the simulation of dissipative particle dynamics

NASA Astrophysics Data System (ADS)

Yang, Sheng-Chun; Lu, Zhong-Yuan; Qian, Hu-Jun; Wang, Yong-Lei; Han, Jie-Ping

2017-11-01

In this work, we upgraded the electrostatic interaction method of CU-ENUF (Yang, et al., 2016) which first applied CUNFFT (nonequispaced Fourier transforms based on CUDA) to the reciprocal-space electrostatic computation and made the computation of electrostatic interaction done thoroughly in GPU. The upgraded edition of CU-ENUF runs concurrently in a hybrid parallel way that enables the computation parallelizing on multiple computer nodes firstly, then further on the installed GPU in each computer. By this parallel strategy, the size of simulation system will be never restricted to the throughput of a single CPU or GPU. The most critical technical problem is how to parallelize a CUNFFT in the parallel strategy, which is conquered effectively by deep-seated research of basic principles and some algorithm skills. Furthermore, the upgraded method is capable of computing electrostatic interactions for both the atomistic molecular dynamics (MD) and the dissipative particle dynamics (DPD). Finally, the benchmarks conducted for validation and performance indicate that the upgraded method is able to not only present a good precision when setting suitable parameters, but also give an efficient way to compute electrostatic interactions for huge simulation systems. Program Files doi:http://dx.doi.org/10.17632/zncf24fhpv.1 Licensing provisions: GNU General Public License 3 (GPL) Programming language: C, C++, and CUDA C Supplementary material: The program is designed for effective electrostatic interactions of large-scale simulation systems, which runs on particular computers equipped with NVIDIA GPUs. It has been tested on (a) single computer node with Intel(R) Core(TM) i7-3770@ 3.40 GHz (CPU) and GTX 980 Ti (GPU), and (b) MPI parallel computer nodes with the same configurations. Nature of problem: For molecular dynamics simulation, the electrostatic interaction is the most time-consuming computation because of its long-range feature and slow convergence in simulation space, which approximately take up most of the total simulation time. Although the parallel method CU-ENUF (Yang et al., 2016) based on GPU has achieved a qualitative leap compared with previous methods in electrostatic interactions computation, the computation capability is limited to the throughput capacity of a single GPU for super-scale simulation system. Therefore, we should look for an effective method to handle the calculation of electrostatic interactions efficiently for a simulation system with super-scale size. Solution method: We constructed a hybrid parallel architecture, in which CPU and GPU are combined to accelerate the electrostatic computation effectively. Firstly, the simulation system is divided into many subtasks via domain-decomposition method. Then MPI (Message Passing Interface) is used to implement the CPU-parallel computation with each computer node corresponding to a particular subtask, and furthermore each subtask in one computer node will be executed in GPU in parallel efficiently. In this hybrid parallel method, the most critical technical problem is how to parallelize a CUNFFT (nonequispaced fast Fourier transform based on CUDA) in the parallel strategy, which is conquered effectively by deep-seated research of basic principles and some algorithm skills. Restrictions: The HP-ENUF is mainly oriented to super-scale system simulations, in which the performance superiority is shown adequately. However, for a small simulation system containing less than 106 particles, the mode of multiple computer nodes has no apparent efficiency advantage or even lower efficiency due to the serious network delay among computer nodes, than the mode of single computer node. References: (1) S.-C. Yang, H.-J. Qian, Z.-Y. Lu, Appl. Comput. Harmon. Anal. 2016, http://dx.doi.org/10.1016/j.acha.2016.04.009. (2) S.-C. Yang, Y.-L. Wang, G.-S. Jiao, H.-J. Qian, Z.-Y. Lu, J. Comput. Chem. 37 (2016) 378. (3) S.-C. Yang, Y.-L. Zhu, H.-J. Qian, Z.-Y. Lu, Appl. Chem. Res. Chin. Univ., 2017, http://dx.doi.org/10.1007/s40242-016-6354-5. (4) Y.-L. Zhu, H. Liu, Z.-W. Li, H.-J. Qian, G. Milano, Z.-Y. Lu, J. Comput. Chem. 34 (2013) 2197.

[Simulation technologies in anesthesiology, resuscitation and intensive care: state of the problem].

PubMed

Pasechnik, I N; Skobelev, E I; Volkova, N N; Sal'nikov, P S

2014-01-01

The foundation of simulation technologies application in educational process is presented in the article. It is described difficulties during anesthesiologists-resuscitators training and education of physicians of not intensive care specialty in intensive care methods. It was emphasized that new innovative educational stage is formed at present time. It is simulation stage between preclinical and clinical stages. Theoretical foundation and practical evidence of efficiency of simulation training are expressed in detail.

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.

FastMag: Fast micromagnetic simulator for complex magnetic structures (invited)

NASA Astrophysics Data System (ADS)

Chang, R.; Li, S.; Lubarda, M. V.; Livshitz, B.; Lomakin, V.

2011-04-01

A fast micromagnetic simulator (FastMag) for general problems is presented. FastMag solves the Landau-Lifshitz-Gilbert equation and can handle multiscale problems with a high computational efficiency. The simulator derives its high performance from efficient methods for evaluating the effective field and from implementations on massively parallel graphics processing unit (GPU) architectures. FastMag discretizes the computational domain into tetrahedral elements and therefore is highly flexible for general problems. The magnetostatic field is computed via the superposition principle for both volume and surface parts of the computational domain. This is accomplished by implementing efficient quadrature rules and analytical integration for overlapping elements in which the integral kernel is singular. Thus, discretized superposition integrals are computed using a nonuniform grid interpolation method, which evaluates the field from N sources at N collocated observers in O(N) operations. This approach allows handling objects of arbitrary shape, allows easily calculating of the field outside the magnetized domains, does not require solving a linear system of equations, and requires little memory. FastMag is implemented on GPUs with ?> GPU-central processing unit speed-ups of 2 orders of magnitude. Simulations are shown of a large array of magnetic dots and a recording head fully discretized down to the exchange length, with over a hundred million tetrahedral elements on an inexpensive desktop computer.

Comparisons between tokamak fueling of gas puffing and supersonic molecular beam injection in 2D simulations

DOE PAGES

Zhou, Y. L.; Wang, Z. H.; Xu, X. Q.; ...

2015-01-09

Plasma fueling with high efficiency and deep injection is very important to enable fusion power performance requirements. It is a powerful and efficient way to study neutral transport dynamics and find methods of improving the fueling performance by doing large scale simulations. Furthermore, two basic fueling methods, gas puffing (GP) and supersonic molecular beam injection (SMBI), are simulated and compared in realistic divertor geometry of the HL-2A tokamak with a newly developed module, named trans-neut, within the framework of BOUT++ boundary plasma turbulence code [Z. H. Wang et al., Nucl. Fusion 54, 043019 (2014)]. The physical model includes plasma density,more » heat and momentum transport equations along with neutral density, and momentum transport equations. In transport dynamics and profile evolutions of both plasma and neutrals are simulated and compared between GP and SMBI in both poloidal and radial directions, which are quite different from one and the other. It finds that the neutrals can penetrate about four centimeters inside the last closed (magnetic) flux surface during SMBI, while they are all deposited outside of the LCF during GP. Moreover, it is the radial convection and larger inflowing flux which lead to the deeper penetration depth of SMBI and higher fueling efficiency compared to GP.« less

Comparisons between tokamak fueling of gas puffing and supersonic molecular beam injection in 2D simulations

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

Zhou, Y. L.; Wang, Z. H.; Xu, X. Q.

Plasma fueling with high efficiency and deep injection is very important to enable fusion power performance requirements. It is a powerful and efficient way to study neutral transport dynamics and find methods of improving the fueling performance by doing large scale simulations. Furthermore, two basic fueling methods, gas puffing (GP) and supersonic molecular beam injection (SMBI), are simulated and compared in realistic divertor geometry of the HL-2A tokamak with a newly developed module, named trans-neut, within the framework of BOUT++ boundary plasma turbulence code [Z. H. Wang et al., Nucl. Fusion 54, 043019 (2014)]. The physical model includes plasma density,more » heat and momentum transport equations along with neutral density, and momentum transport equations. In transport dynamics and profile evolutions of both plasma and neutrals are simulated and compared between GP and SMBI in both poloidal and radial directions, which are quite different from one and the other. It finds that the neutrals can penetrate about four centimeters inside the last closed (magnetic) flux surface during SMBI, while they are all deposited outside of the LCF during GP. Moreover, it is the radial convection and larger inflowing flux which lead to the deeper penetration depth of SMBI and higher fueling efficiency compared to GP.« less

Comparisons between tokamak fueling of gas puffing and supersonic molecular beam injection in 2D simulations

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

Zhou, Y. L.; Southwestern Institute of Physics, Chengdu 610041; Wang, Z. H., E-mail: zhwang@swip.ac.cn

Plasma fueling with high efficiency and deep injection is very important to enable fusion power performance requirements. It is a powerful and efficient way to study neutral transport dynamics and find methods of improving the fueling performance by doing large scale simulations. Two basic fueling methods, gas puffing (GP) and supersonic molecular beam injection (SMBI), are simulated and compared in realistic divertor geometry of the HL-2A tokamak with a newly developed module, named trans-neut, within the framework of BOUT++ boundary plasma turbulence code [Z. H. Wang et al., Nucl. Fusion 54, 043019 (2014)]. The physical model includes plasma density, heatmore » and momentum transport equations along with neutral density, and momentum transport equations. Transport dynamics and profile evolutions of both plasma and neutrals are simulated and compared between GP and SMBI in both poloidal and radial directions, which are quite different from one and the other. It finds that the neutrals can penetrate about four centimeters inside the last closed (magnetic) flux surface during SMBI, while they are all deposited outside of the LCF during GP. It is the radial convection and larger inflowing flux which lead to the deeper penetration depth of SMBI and higher fueling efficiency compared to GP.« less

An FMM-FFT Accelerated SIE Simulator for Analyzing EM Wave Propagation in Mine Environments Loaded With Conductors

PubMed Central

Sheng, Weitian; Zhou, Chenming; Liu, Yang; Bagci, Hakan; Michielssen, Eric

2018-01-01

A fast and memory efficient three-dimensional full-wave simulator for analyzing electromagnetic (EM) wave propagation in electrically large and realistic mine tunnels/galleries loaded with conductors is proposed. The simulator relies on Muller and combined field surface integral equations (SIEs) to account for scattering from mine walls and conductors, respectively. During the iterative solution of the system of SIEs, the simulator uses a fast multipole method-fast Fourier transform (FMM-FFT) scheme to reduce CPU and memory requirements. The memory requirement is further reduced by compressing large data structures via singular value and Tucker decompositions. The efficiency, accuracy, and real-world applicability of the simulator are demonstrated through characterization of EM wave propagation in electrically large mine tunnels/galleries loaded with conducting cables and mine carts. PMID:29726545

A hybrid hydrostatic and non-hydrostatic numerical model for shallow flow simulations

NASA Astrophysics Data System (ADS)

Zhang, Jingxin; Liang, Dongfang; Liu, Hua

2018-05-01

Hydrodynamics of geophysical flows in oceanic shelves, estuaries, and rivers, are often studied by solving shallow water model equations. Although hydrostatic models are accurate and cost efficient for many natural flows, there are situations where the hydrostatic assumption is invalid, whereby a fully hydrodynamic model is necessary to increase simulation accuracy. There is a growing concern about the decrease of the computational cost of non-hydrostatic pressure models to improve the range of their applications in large-scale flows with complex geometries. This study describes a hybrid hydrostatic and non-hydrostatic model to increase the efficiency of simulating shallow water flows. The basic numerical model is a three-dimensional hydrostatic model solved by the finite volume method (FVM) applied to unstructured grids. Herein, a second-order total variation diminishing (TVD) scheme is adopted. Using a predictor-corrector method to calculate the non-hydrostatic pressure, we extended the hydrostatic model to a fully hydrodynamic model. By localising the computational domain in the corrector step for non-hydrostatic pressure calculations, a hybrid model was developed. There was no prior special treatment on mode switching, and the developed numerical codes were highly efficient and robust. The hybrid model is applicable to the simulation of shallow flows when non-hydrostatic pressure is predominant only in the local domain. Beyond the non-hydrostatic domain, the hydrostatic model is still accurate. The applicability of the hybrid method was validated using several study cases.

Design and simulation of permanent magnet synchronous motor control system

NASA Astrophysics Data System (ADS)

Li, Li; Liu, Yongqiu

2018-06-01

In recent years, with the development of power electronics, microelectronics, new motor control theory and rare earth permanent magnet materials, permanent magnet synchronous motors have been rapidly applied. Permanent magnet synchronous motors have the advantages of small size, low loss and high efficiency. Today, energy conservation and environmental protection are increasingly valued. It is very necessary to study them. Permanent magnet synchronous motor control system has a wide range of application prospects in the fields of electric vehicles, ships and other transportation. Using the simulation function of MATLAB/SIMULINK, a modular design structure was used to simulate the whole system model of speed loop adjustment, current PI modulation, SVPWM (Space Vector Pulse Width Module) wave generation and double closed loop. The results show that this control method has good robustness, and this method can improve the design efficiency and shorten the system design time. In this article, the analysis of the control principle of modern permanent magnet synchronous motor and the various processes of MATLAB simulation application will be analyzed in detail. The basic theory, basic method and application technology of the permanent magnet synchronous motor control system are systematically introduced.

A proposed simulation method for directed self-assembly of nanographene

NASA Astrophysics Data System (ADS)

Geraets, J. A.; Baldwin, J. P. C.; Twarock, R.; Hancock, Y.

2017-09-01

A methodology for predictive kinetic self-assembly modeling of bottom-up chemical synthesis of nanographene is proposed. The method maintains physical transparency in using a novel array format to efficiently store molecule information and by using array operations to determine reaction possibilities. Within a minimal model approach, the parameter space for the bond activation energies (i.e. molecule functionalization) at fixed reaction temperature and initial molecule concentrations is explored. Directed self-assembly of nanographene from functionalized tetrabenzanthracene and benzene is studied with regions in the activation energy phase-space showing length-to-width ratio tunability. The degree of defects and reaction reproducibility in the simulations is also determined, with the rate of functionalized benzene addition providing additional control of the dimension and quality of the nanographene. Comparison of the reaction energetics to available density functional theory data suggests the synthesis may be experimentally tenable using aryl-halide cross-coupling and noble metal surface-assisted catalysis. With full access to the intermediate reaction network and with dynamic coupling to density functional theory-informed tight-binding simulation, the method is proposed as a computationally efficient means towards detailed simulation-driven design of new nanographene systems.

Application of particle splitting method for both hydrostatic and hydrodynamic cases in SPH

NASA Astrophysics Data System (ADS)

Liu, W. T.; Sun, P. N.; Ming, F. R.; Zhang, A. M.

2018-01-01

Smoothed particle hydrodynamics (SPH) method with numerical diffusive terms shows satisfactory stability and accuracy in some violent fluid-solid interaction problems. However, in most simulations, uniform particle distributions are used and the multi-resolution, which can obviously improve the local accuracy and the overall computational efficiency, has seldom been applied. In this paper, a dynamic particle splitting method is applied and it allows for the simulation of both hydrostatic and hydrodynamic problems. The splitting algorithm is that, when a coarse (mother) particle enters the splitting region, it will be split into four daughter particles, which inherit the physical parameters of the mother particle. In the particle splitting process, conservations of mass, momentum and energy are ensured. Based on the error analysis, the splitting technique is designed to allow the optimal accuracy at the interface between the coarse and refined particles and this is particularly important in the simulation of hydrostatic cases. Finally, the scheme is validated by five basic cases, which demonstrate that the present SPH model with a particle splitting technique is of high accuracy and efficiency and is capable for the simulation of a wide range of hydrodynamic problems.

Equilibrium sampling by reweighting nonequilibrium simulation trajectories

NASA Astrophysics Data System (ADS)

Yang, Cheng; Wan, Biao; Xu, Shun; Wang, Yanting; Zhou, Xin

2016-03-01

Based on equilibrium molecular simulations, it is usually difficult to efficiently visit the whole conformational space of complex systems, which are separated into some metastable regions by high free energy barriers. Nonequilibrium simulations could enhance transitions among these metastable regions and then be applied to sample equilibrium distributions in complex systems, since the associated nonequilibrium effects can be removed by employing the Jarzynski equality (JE). Here we present such a systematical method, named reweighted nonequilibrium ensemble dynamics (RNED), to efficiently sample equilibrium conformations. The RNED is a combination of the JE and our previous reweighted ensemble dynamics (RED) method. The original JE reproduces equilibrium from lots of nonequilibrium trajectories but requires that the initial distribution of these trajectories is equilibrium. The RED reweights many equilibrium trajectories from an arbitrary initial distribution to get the equilibrium distribution, whereas the RNED has both advantages of the two methods, reproducing equilibrium from lots of nonequilibrium simulation trajectories with an arbitrary initial conformational distribution. We illustrated the application of the RNED in a toy model and in a Lennard-Jones fluid to detect its liquid-solid phase coexistence. The results indicate that the RNED sufficiently extends the application of both the original JE and the RED in equilibrium sampling of complex systems.

Equilibrium sampling by reweighting nonequilibrium simulation trajectories.

PubMed

Yang, Cheng; Wan, Biao; Xu, Shun; Wang, Yanting; Zhou, Xin

2016-03-01

Based on equilibrium molecular simulations, it is usually difficult to efficiently visit the whole conformational space of complex systems, which are separated into some metastable regions by high free energy barriers. Nonequilibrium simulations could enhance transitions among these metastable regions and then be applied to sample equilibrium distributions in complex systems, since the associated nonequilibrium effects can be removed by employing the Jarzynski equality (JE). Here we present such a systematical method, named reweighted nonequilibrium ensemble dynamics (RNED), to efficiently sample equilibrium conformations. The RNED is a combination of the JE and our previous reweighted ensemble dynamics (RED) method. The original JE reproduces equilibrium from lots of nonequilibrium trajectories but requires that the initial distribution of these trajectories is equilibrium. The RED reweights many equilibrium trajectories from an arbitrary initial distribution to get the equilibrium distribution, whereas the RNED has both advantages of the two methods, reproducing equilibrium from lots of nonequilibrium simulation trajectories with an arbitrary initial conformational distribution. We illustrated the application of the RNED in a toy model and in a Lennard-Jones fluid to detect its liquid-solid phase coexistence. The results indicate that the RNED sufficiently extends the application of both the original JE and the RED in equilibrium sampling of complex systems.

An efficient distribution method for nonlinear transport problems in highly heterogeneous stochastic porous media

NASA Astrophysics Data System (ADS)

Ibrahima, Fayadhoi; Meyer, Daniel; Tchelepi, Hamdi

2016-04-01

Because geophysical data are inexorably sparse and incomplete, stochastic treatments of simulated responses are crucial to explore possible scenarios and assess risks in subsurface problems. In particular, nonlinear two-phase flows in porous media are essential, yet challenging, in reservoir simulation and hydrology. Adding highly heterogeneous and uncertain input, such as the permeability and porosity fields, transforms the estimation of the flow response into a tough stochastic problem for which computationally expensive Monte Carlo (MC) simulations remain the preferred option.We propose an alternative approach to evaluate the probability distribution of the (water) saturation for the stochastic Buckley-Leverett problem when the probability distributions of the permeability and porosity fields are available. We give a computationally efficient and numerically accurate method to estimate the one-point probability density (PDF) and cumulative distribution functions (CDF) of the (water) saturation. The distribution method draws inspiration from a Lagrangian approach of the stochastic transport problem and expresses the saturation PDF and CDF essentially in terms of a deterministic mapping and the distribution and statistics of scalar random fields. In a large class of applications these random fields can be estimated at low computational costs (few MC runs), thus making the distribution method attractive. Even though the method relies on a key assumption of fixed streamlines, we show that it performs well for high input variances, which is the case of interest. Once the saturation distribution is determined, any one-point statistics thereof can be obtained, especially the saturation average and standard deviation. Moreover, the probability of rare events and saturation quantiles (e.g. P10, P50 and P90) can be efficiently derived from the distribution method. These statistics can then be used for risk assessment, as well as data assimilation and uncertainty reduction in the prior knowledge of input distributions. We provide various examples and comparisons with MC simulations to illustrate the performance of the method.

Analysis about modeling MEC7000 excitation system of nuclear power unit

NASA Astrophysics Data System (ADS)

Liu, Guangshi; Sun, Zhiyuan; Dou, Qian; Liu, Mosi; Zhang, Yihui; Wang, Xiaoming

2018-02-01

Aiming at the importance of accurate modeling excitation system in stability calculation of nuclear power plant inland and lack of research in modeling MEC7000 excitation system,this paper summarize a general method to modeling and simulate MEC7000 excitation system. Among this method also solve the key issues of computing method of IO interface parameter and the conversion process of excitation system measured model to BPA simulation model. At last complete the simulation modeling of MEC7000 excitation system first time in domestic. By used No-load small disturbance check, demonstrates that the proposed model and algorithm is corrective and efficient.

3D Parallel Multigrid Methods for Real-Time Fluid Simulation

NASA Astrophysics Data System (ADS)

Wan, Feifei; Yin, Yong; Zhang, Suiyu

2018-03-01

The multigrid method is widely used in fluid simulation because of its strong convergence. In addition to operating accuracy, operational efficiency is also an important factor to consider in order to enable real-time fluid simulation in computer graphics. For this problem, we compared the performance of the Algebraic Multigrid and the Geometric Multigrid in the V-Cycle and Full-Cycle schemes respectively, and analyze the convergence and speed of different methods. All the calculations are done on the parallel computing of GPU in this paper. Finally, we experiment with the 3D-grid for each scale, and give the exact experimental results.

Global Flowfield About the V-22 Tiltrotor Aircraft

NASA Technical Reports Server (NTRS)

Meakin, Robert L.

1996-01-01

This final report includes five publications that resulted from the studies of the global flowfield about the V-22 Tiltrotor Aircraft. The first of the five is 'The Chimera Method of Simulation for Unsteady Three-Dimensional Viscous Flow', as presented in 'Computational Fluid Dynamics Review 1995.' The remaining papers, all presented at AIAA conferences, are 'Unsteady Simulation of the Viscous Flow About a V-22 Rotor and Wing in Hover', 'An Efficient Means of Adaptive Refinement Within Systems of Overset Grids', 'On the Spatial and Temporal Accuracy of Overset Grid Methods for MOving Body Problems', and 'Moving Body Overset Grid Methods for Complete Aircraft Tiltrotor Simulations.'

Proteus: a direct forcing method in the simulations of particulate flows

NASA Astrophysics Data System (ADS)

Feng, Zhi-Gang; Michaelides, Efstathios E.

2005-01-01

A new and efficient direct numerical method for the simulation of particulate flows is introduced. The method combines desired elements of the immersed boundary method, the direct forcing method and the lattice Boltzmann method. Adding a forcing term in the momentum equation enforces the no-slip condition on the boundary of a moving particle. By applying the direct forcing scheme, Proteus eliminates the need for the determination of free parameters, such as the stiffness coefficient in the penalty scheme or the two relaxation parameters in the adaptive-forcing scheme. The method presents a significant improvement over the previously introduced immersed-boundary-lattice-Boltzmann method (IB-LBM) where the forcing term was computed using a penalty method and a user-defined parameter. The method allows the enforcement of the rigid body motion of a particle in a more efficient way. Compared to the "bounce-back" scheme used in the conventional LBM, the direct-forcing method provides a smoother computational boundary for particles and is capable of achieving results at higher Reynolds number flows. By using a set of Lagrangian points to track the boundary of a particle, Proteus eliminates any need for the determination of the boundary nodes that are prescribed by the "bounce-back" scheme at every time step. It also makes computations for particles of irregular shapes simpler and more efficient. Proteus has been developed in two- as well as three-dimensions. This new method has been validated by comparing its results with those from experimental measurements for a single sphere settling in an enclosure under gravity. As a demonstration of the efficiency and capabilities of the present method, the settling of a large number (1232) of spherical particles is simulated in a narrow box under two different boundary conditions. It is found that when the no-slip boundary condition is imposed at the front and rear sides of the box the particles motion is significantly hindered. Under the periodic boundary conditions, the particles move faster. The simulations show that the sedimentation characteristics in a box with periodic boundary conditions at the two sides are very close to those found in the sedimentation of two-dimensional circular particles. In the Greek mythology Proteus is a hero, the son of Poseidon. In addition to his ability to change shapes and take different forms at will, Zeus granted him the power to make correct predictions for the future. One cannot expect better attributes from a numerical code.

F--Ray: A new algorithm for efficient transport of ionizing radiation

NASA Astrophysics Data System (ADS)

Mao, Yi; Zhang, J.; Wandelt, B. D.; Shapiro, P. R.; Iliev, I. T.

2014-04-01

We present a new algorithm for the 3D transport of ionizing radiation, called F2-Ray (Fast Fourier Ray-tracing method). The transfer of ionizing radiation with long mean free path in diffuse intergalactic gas poses a special challenge to standard numerical methods which transport the radiation in position space. Standard methods usually trace each individual ray until it is fully absorbed by the intervening gas. If the mean free path is long, the computational cost and memory load are likely to be prohibitive. We have developed an algorithm that overcomes these limitations and is, therefore, significantly more efficient. The method calculates the transfer of radiation collectively, using the Fast Fourier Transform to convert radiation between position and Fourier spaces, so the computational cost will not increase with the number of ionizing sources. The method also automatically combines parallel rays with the same frequency at the same grid cell, thereby minimizing the memory requirement. The method is explicitly photon-conserving, i.e. the depletion of ionizing photons is guaranteed to equal the photoionizations they caused, and explicitly obeys the periodic boundary condition, i.e. the escape of ionizing photons from one side of a simulation volume is guaranteed to be compensated by emitting the same amount of photons into the volume through the opposite side. Together, these features make it possible to numerically simulate the transfer of ionizing photons more efficiently than previous methods. Since ionizing radiation such as the X-ray is responsible for heating the intergalactic gas when first stars and quasars form at high redshifts, our method can be applied to simulate thermal distribution, in addition to cosmic reionization, in three-dimensional inhomogeneous cosmological density field.

77 FR 59998 - Self-Regulatory Organizations; The Options Clearing Corporation; Advance Notice Relating to the...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-10-01

... System for Theoretical Analysis and Numerical Simulations (``STANS''). STANS calculates margin with...'' simulations designed to measure the additional asset value required in any portfolio to eliminate an... Commission process and review your comments more efficiently, please use only one method. The Commission will...

Efficient parameter estimation in longitudinal data analysis using a hybrid GEE method.

PubMed

Leung, Denis H Y; Wang, You-Gan; Zhu, Min

2009-07-01

The method of generalized estimating equations (GEEs) provides consistent estimates of the regression parameters in a marginal regression model for longitudinal data, even when the working correlation model is misspecified (Liang and Zeger, 1986). However, the efficiency of a GEE estimate can be seriously affected by the choice of the working correlation model. This study addresses this problem by proposing a hybrid method that combines multiple GEEs based on different working correlation models, using the empirical likelihood method (Qin and Lawless, 1994). Analyses show that this hybrid method is more efficient than a GEE using a misspecified working correlation model. Furthermore, if one of the working correlation structures correctly models the within-subject correlations, then this hybrid method provides the most efficient parameter estimates. In simulations, the hybrid method's finite-sample performance is superior to a GEE under any of the commonly used working correlation models and is almost fully efficient in all scenarios studied. The hybrid method is illustrated using data from a longitudinal study of the respiratory infection rates in 275 Indonesian children.

Efficient simulation of voxelized phantom in GATE with embedded SimSET multiple photon history generator.

PubMed

Lin, Hsin-Hon; Chuang, Keh-Shih; Lin, Yi-Hsing; Ni, Yu-Ching; Wu, Jay; Jan, Meei-Ling

2014-10-21

GEANT4 Application for Tomographic Emission (GATE) is a powerful Monte Carlo simulator that combines the advantages of the general-purpose GEANT4 simulation code and the specific software tool implementations dedicated to emission tomography. However, the detailed physical modelling of GEANT4 is highly computationally demanding, especially when tracking particles through voxelized phantoms. To circumvent the relatively slow simulation of voxelized phantoms in GATE, another efficient Monte Carlo code can be used to simulate photon interactions and transport inside a voxelized phantom. The simulation system for emission tomography (SimSET), a dedicated Monte Carlo code for PET/SPECT systems, is well-known for its efficiency in simulation of voxel-based objects. An efficient Monte Carlo workflow integrating GATE and SimSET for simulating pinhole SPECT has been proposed to improve voxelized phantom simulation. Although the workflow achieves a desirable increase in speed, it sacrifices the ability to simulate decaying radioactive sources such as non-pure positron emitters or multiple emission isotopes with complex decay schemes and lacks the modelling of time-dependent processes due to the inherent limitations of the SimSET photon history generator (PHG). Moreover, a large volume of disk storage is needed to store the huge temporal photon history file produced by SimSET that must be transported to GATE. In this work, we developed a multiple photon emission history generator (MPHG) based on SimSET/PHG to support a majority of the medically important positron emitters. We incorporated the new generator codes inside GATE to improve the simulation efficiency of voxelized phantoms in GATE, while eliminating the need for the temporal photon history file. The validation of this new code based on a MicroPET R4 system was conducted for (124)I and (18)F with mouse-like and rat-like phantoms. Comparison of GATE/MPHG with GATE/GEANT4 indicated there is a slight difference in energy spectra for energy below 50 keV due to the lack of x-ray simulation from (124)I decay in the new code. The spatial resolution, scatter fraction and count rate performance are in good agreement between the two codes. For the case studies of (18)F-NaF ((124)I-IAZG) using MOBY phantom with 1  ×  1 × 1 mm(3) voxel sizes, the results show that GATE/MPHG can achieve acceleration factors of approximately 3.1 × (4.5 ×), 6.5 × (10.7 ×) and 9.5 × (31.0 ×) compared with GATE using the regular navigation method, the compressed voxel method and the parameterized tracking technique, respectively. In conclusion, the implementation of MPHG in GATE allows for improved efficiency of voxelized phantom simulations and is suitable for studying clinical and preclinical imaging.

Efficient Brownian Dynamics of rigid colloids in linear flow fields based on the grand mobility matrix

NASA Astrophysics Data System (ADS)

Palanisamy, Duraivelan; den Otter, Wouter K.

2018-05-01

We present an efficient general method to simulate in the Stokesian limit the coupled translational and rotational dynamics of arbitrarily shaped colloids subject to external potential forces and torques, linear flow fields, and Brownian motion. The colloid's surface is represented by a collection of spherical primary particles. The hydrodynamic interactions between these particles, here approximated at the Rotne-Prager-Yamakawa level, are evaluated only once to generate the body's (11 × 11) grand mobility matrix. The constancy of this matrix in the body frame, combined with the convenient properties of quaternions in rotational Brownian Dynamics, enables an efficient simulation of the body's motion. Simulations in quiescent fluids yield correct translational and rotational diffusion behaviour and sample Boltzmann's equilibrium distribution. Simulations of ellipsoids and spherical caps under shear, in the absence of thermal fluctuations, yield periodic orbits in excellent agreement with the theories by Jeffery and Dorrepaal. The time-varying stress tensors provide the Einstein coefficient and viscosity of dilute suspensions of these bodies.

Modelling and analysis of solar cell efficiency distributions

NASA Astrophysics Data System (ADS)

Wasmer, Sven; Greulich, Johannes

2017-08-01

We present an approach to model the distribution of solar cell efficiencies achieved in production lines based on numerical simulations, metamodeling and Monte Carlo simulations. We validate our methodology using the example of an industrial feasible p-type multicrystalline silicon “passivated emitter and rear cell” process. Applying the metamodel, we investigate the impact of each input parameter on the distribution of cell efficiencies in a variance-based sensitivity analysis, identifying the parameters and processes that need to be improved and controlled most accurately. We show that if these could be optimized, the mean cell efficiencies of our examined cell process would increase from 17.62% ± 0.41% to 18.48% ± 0.09%. As the method relies on advanced characterization and simulation techniques, we furthermore introduce a simplification that enhances applicability by only requiring two common measurements of finished cells. The presented approaches can be especially helpful for ramping-up production, but can also be applied to enhance established manufacturing.

Efficient Raman sideband cooling of trapped ions to their motional ground state

NASA Astrophysics Data System (ADS)

Che, H.; Deng, K.; Xu, Z. T.; Yuan, W. H.; Zhang, J.; Lu, Z. H.

2017-07-01

Efficient cooling of trapped ions is a prerequisite for various applications of the ions in precision spectroscopy, quantum information, and coherence control. Raman sideband cooling is an effective method to cool the ions to their motional ground state. We investigate both numerically and experimentally the optimization of Raman sideband cooling strategies and propose an efficient one, which can simplify the experimental setup as well as reduce the number of cooling pulses. Several cooling schemes are tested and compared through numerical simulations. The simulation result shows that the fixed-width pulses and varied-width pulses have almost the same efficiency for both the first-order and the second-order Raman sideband cooling. The optimized strategy is verified experimentally. A single 25Mg+ ion is trapped in a linear Paul trap and Raman sideband cooled, and the achieved average vibrational quantum numbers under different cooling strategies are evaluated. A good agreement between the experimental result and the simulation result is obtained.

A new ChainMail approach for real-time soft tissue simulation.

PubMed

Zhang, Jinao; Zhong, Yongmin; Smith, Julian; Gu, Chengfan

2016-07-03

This paper presents a new ChainMail method for real-time soft tissue simulation. This method enables the use of different material properties for chain elements to accommodate various materials. Based on the ChainMail bounding region, a new time-saving scheme is developed to improve computational efficiency for isotropic materials. The proposed method also conserves volume and strain energy. Experimental results demonstrate that the proposed ChainMail method can not only accommodate isotropic, anisotropic and heterogeneous materials but also model incompressibility and relaxation behaviors of soft tissues. Further, the proposed method can achieve real-time computational performance.

Workflow for Integrating Mesoscale Heterogeneities in Materials Structure with Process Simulation of Titanium Alloys (Postprint)

DTIC Science & Technology

2014-10-01

offer a practical solution to calculating the grain -scale hetero- geneity present in the deformation field. Consequently, crystal plasticity models...process/performance simulation codes (e.g., crystal plasticity finite element method). 15. SUBJECT TERMS ICME; microstructure informatics; higher...iii) protocols for direct and efficient linking of materials models/databases into process/performance simulation codes (e.g., crystal plasticity

Efficient Computation Of Manipulator Inertia Matrix

NASA Technical Reports Server (NTRS)

Fijany, Amir; Bejczy, Antal K.

1991-01-01

Improved method for computation of manipulator inertia matrix developed, based on concept of spatial inertia of composite rigid body. Required for implementation of advanced dynamic-control schemes as well as dynamic simulation of manipulator motion. Motivated by increasing demand for fast algorithms to provide real-time control and simulation capability and, particularly, need for faster-than-real-time simulation capability, required in many anticipated space teleoperation applications.

Variable cross-section windings for efficiency improvement of electric machines

NASA Astrophysics Data System (ADS)

Grachev, P. Yu; Bazarov, A. A.; Tabachinskiy, A. S.

2018-02-01

Implementation of energy-saving technologies in industry is impossible without efficiency improvement of electric machines. The article considers the ways of efficiency improvement and mass and dimensions reduction of electric machines with electronic control. Features of compact winding design for stators and armatures are described. Influence of compact winding on thermal and electrical process is given. Finite element method was used in computer simulation.

Technique for Very High Order Nonlinear Simulation and Validation

NASA Technical Reports Server (NTRS)

Dyson, Rodger W.

2001-01-01

Finding the sources of sound in large nonlinear fields via direct simulation currently requires excessive computational cost. This paper describes a simple technique for efficiently solving the multidimensional nonlinear Euler equations that significantly reduces this cost and demonstrates a useful approach for validating high order nonlinear methods. Up to 15th order accuracy in space and time methods were compared and it is shown that an algorithm with a fixed design accuracy approaches its maximal utility and then its usefulness exponentially decays unless higher accuracy is used. It is concluded that at least a 7th order method is required to efficiently propagate a harmonic wave using the nonlinear Euler equations to a distance of 5 wavelengths while maintaining an overall error tolerance that is low enough to capture both the mean flow and the acoustics.

Photocatalytic treatment of RDX wastewater with nano-sized titanium dioxide.

PubMed

Liu, Zongkuan; He, Yanling; Li, Feng; Liu, Yonghong

2006-09-01

The polynitramines, hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), are important military explosives and regulated toxic hazardous compounds. Production, testing and use of the compounds has resulted in numerous acres of contaminated soils and groundwater near many munitions facilities. Economical and efficient methods for treatment of wastewater and cleanup of soils or groundwater containing RDX and HMX are needed. This study focuses on the photocatalytic treatment of RDX wastewater with nano-sized titanium dioxide (nano-TiO2) under simulated sunlight, whose intensity and wavelength are similar to that of the real sunlight in Xi'an at noon. The objective is to determine the potential for RDX destruction with nano-TiO2 in aqueous solution. An activated carbon fiber (ACF) cloth-loaded with nano-TiO2 was put into the RDX containing solution, and the concentration of RDX was measured (by HPLC-UV) at regular time intervals under simulated sunlight. The RDX degradation percentage of the photocatalytic process is higher than that of Fenton oxidation before 80 min, equivalent after 80 min, and it reaches 95% or above after 120 min. The nano-TiO2 catalyst can be used repeatedly. The photocatalytic degradation kinetics of RDX under simulated sunlight can be described by a first-order reaction kinetics equation. The possible degradation mechanism of RDX was presented and the degradation performance was compared with that of biological method. It was demonstrated that the degradation of RDX wastewater is very effective with nano-TiO2 as the photocatalytic catalyst under simulated sunlight. The efficiency of the nano-TiO2 catalyst for RDX degradation under simulated sunlight is nearly identical to that of Fenton oxidation. To date, a number of catalysts show poor absorption and utilization of sunlight, and still need ultraviolet light irradiation during wastewater degradation. The nano-TiO2 used in the described experiments features very good degradation of RDX under simulated sunlight, and the manufacturing costs are rather low (around 10 Euro/m2). Moreover, the degradation efficiency is higher compared to that of the biological method. This method exhibits great potential for practical applications owing to its easiness and low cost. If it can be applied extensively, the efficiency of wastewater treatment will be enhanced greatly.

Efficient Integration of Coupled Electrical-Chemical Systems in Multiscale Neuronal Simulations

PubMed Central

Brocke, Ekaterina; Bhalla, Upinder S.; Djurfeldt, Mikael; Hellgren Kotaleski, Jeanette; Hanke, Michael

2016-01-01

Multiscale modeling and simulations in neuroscience is gaining scientific attention due to its growing importance and unexplored capabilities. For instance, it can help to acquire better understanding of biological phenomena that have important features at multiple scales of time and space. This includes synaptic plasticity, memory formation and modulation, homeostasis. There are several ways to organize multiscale simulations depending on the scientific problem and the system to be modeled. One of the possibilities is to simulate different components of a multiscale system simultaneously and exchange data when required. The latter may become a challenging task for several reasons. First, the components of a multiscale system usually span different spatial and temporal scales, such that rigorous analysis of possible coupling solutions is required. Then, the components can be defined by different mathematical formalisms. For certain classes of problems a number of coupling mechanisms have been proposed and successfully used. However, a strict mathematical theory is missing in many cases. Recent work in the field has not so far investigated artifacts that may arise during coupled integration of different approximation methods. Moreover, in neuroscience, the coupling of widely used numerical fixed step size solvers may lead to unexpected inefficiency. In this paper we address the question of possible numerical artifacts that can arise during the integration of a coupled system. We develop an efficient strategy to couple the components comprising a multiscale test problem in neuroscience. We introduce an efficient coupling method based on the second-order backward differentiation formula (BDF2) numerical approximation. The method uses an adaptive step size integration with an error estimation proposed by Skelboe (2000). The method shows a significant advantage over conventional fixed step size solvers used in neuroscience for similar problems. We explore different coupling strategies that define the organization of computations between system components. We study the importance of an appropriate approximation of exchanged variables during the simulation. The analysis shows a substantial impact of these aspects on the solution accuracy in the application to our multiscale neuroscientific test problem. We believe that the ideas presented in the paper may essentially contribute to the development of a robust and efficient framework for multiscale brain modeling and simulations in neuroscience. PMID:27672364

Efficient Integration of Coupled Electrical-Chemical Systems in Multiscale Neuronal Simulations.

PubMed

Brocke, Ekaterina; Bhalla, Upinder S; Djurfeldt, Mikael; Hellgren Kotaleski, Jeanette; Hanke, Michael

2016-01-01

Multiscale modeling and simulations in neuroscience is gaining scientific attention due to its growing importance and unexplored capabilities. For instance, it can help to acquire better understanding of biological phenomena that have important features at multiple scales of time and space. This includes synaptic plasticity, memory formation and modulation, homeostasis. There are several ways to organize multiscale simulations depending on the scientific problem and the system to be modeled. One of the possibilities is to simulate different components of a multiscale system simultaneously and exchange data when required. The latter may become a challenging task for several reasons. First, the components of a multiscale system usually span different spatial and temporal scales, such that rigorous analysis of possible coupling solutions is required. Then, the components can be defined by different mathematical formalisms. For certain classes of problems a number of coupling mechanisms have been proposed and successfully used. However, a strict mathematical theory is missing in many cases. Recent work in the field has not so far investigated artifacts that may arise during coupled integration of different approximation methods. Moreover, in neuroscience, the coupling of widely used numerical fixed step size solvers may lead to unexpected inefficiency. In this paper we address the question of possible numerical artifacts that can arise during the integration of a coupled system. We develop an efficient strategy to couple the components comprising a multiscale test problem in neuroscience. We introduce an efficient coupling method based on the second-order backward differentiation formula (BDF2) numerical approximation. The method uses an adaptive step size integration with an error estimation proposed by Skelboe (2000). The method shows a significant advantage over conventional fixed step size solvers used in neuroscience for similar problems. We explore different coupling strategies that define the organization of computations between system components. We study the importance of an appropriate approximation of exchanged variables during the simulation. The analysis shows a substantial impact of these aspects on the solution accuracy in the application to our multiscale neuroscientific test problem. We believe that the ideas presented in the paper may essentially contribute to the development of a robust and efficient framework for multiscale brain modeling and simulations in neuroscience.

A methodology towards virtualisation-based high performance simulation platform supporting multidisciplinary design of complex products

NASA Astrophysics Data System (ADS)

Ren, Lei; Zhang, Lin; Tao, Fei; (Luke) Zhang, Xiaolong; Luo, Yongliang; Zhang, Yabin

2012-08-01

Multidisciplinary design of complex products leads to an increasing demand for high performance simulation (HPS) platforms. One great challenge is how to achieve high efficient utilisation of large-scale simulation resources in distributed and heterogeneous environments. This article reports a virtualisation-based methodology to realise a HPS platform. This research is driven by the issues concerning large-scale simulation resources deployment and complex simulation environment construction, efficient and transparent utilisation of fine-grained simulation resources and high reliable simulation with fault tolerance. A framework of virtualisation-based simulation platform (VSIM) is first proposed. Then the article investigates and discusses key approaches in VSIM, including simulation resources modelling, a method to automatically deploying simulation resources for dynamic construction of system environment, and a live migration mechanism in case of faults in run-time simulation. Furthermore, the proposed methodology is applied to a multidisciplinary design system for aircraft virtual prototyping and some experiments are conducted. The experimental results show that the proposed methodology can (1) significantly improve the utilisation of fine-grained simulation resources, (2) result in a great reduction in deployment time and an increased flexibility for simulation environment construction and (3)achieve fault tolerant simulation.

Combined Monte Carlo and path-integral method for simulated library of time-resolved reflectance curves from layered tissue models

NASA Astrophysics Data System (ADS)

Wilson, Robert H.; Vishwanath, Karthik; Mycek, Mary-Ann

2009-02-01

Monte Carlo (MC) simulations are considered the "gold standard" for mathematical description of photon transport in tissue, but they can require large computation times. Therefore, it is important to develop simple and efficient methods for accelerating MC simulations, especially when a large "library" of related simulations is needed. A semi-analytical method involving MC simulations and a path-integral (PI) based scaling technique generated time-resolved reflectance curves from layered tissue models. First, a zero-absorption MC simulation was run for a tissue model with fixed scattering properties in each layer. Then, a closed-form expression for the average classical path of a photon in tissue was used to determine the percentage of time that the photon spent in each layer, to create a weighted Beer-Lambert factor to scale the time-resolved reflectance of the simulated zero-absorption tissue model. This method is a unique alternative to other scaling techniques in that it does not require the path length or number of collisions of each photon to be stored during the initial simulation. Effects of various layer thicknesses and absorption and scattering coefficients on the accuracy of the method will be discussed.

TU-H-CAMPUS-IeP1-01: Bias and Computational Efficiency of Variance Reduction Methods for the Monte Carlo Simulation of Imaging Detectors

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

Sharma, D; Badano, A; Sempau, J

Purpose: Variance reduction techniques (VRTs) are employed in Monte Carlo simulations to obtain estimates with reduced statistical uncertainty for a given simulation time. In this work, we study the bias and efficiency of a VRT for estimating the response of imaging detectors. Methods: We implemented Directed Sampling (DS), preferentially directing a fraction of emitted optical photons directly towards the detector by altering the isotropic model. The weight of each optical photon is appropriately modified to maintain simulation estimates unbiased. We use a Monte Carlo tool called fastDETECT2 (part of the hybridMANTIS open-source package) for optical transport, modified for VRT. Themore » weight of each photon is calculated as the ratio of original probability (no VRT) and the new probability for a particular direction. For our analysis of bias and efficiency, we use pulse height spectra, point response functions, and Swank factors. We obtain results for a variety of cases including analog (no VRT, isotropic distribution), and DS with 0.2 and 0.8 optical photons directed towards the sensor plane. We used 10,000, 25-keV primaries. Results: The Swank factor for all cases in our simplified model converged fast (within the first 100 primaries) to a stable value of 0.9. The root mean square error per pixel for DS VRT for the point response function between analog and VRT cases was approximately 5e-4. Conclusion: Our preliminary results suggest that DS VRT does not affect the estimate of the mean for the Swank factor. Our findings indicate that it may be possible to design VRTs for imaging detector simulations to increase computational efficiency without introducing bias.« less

Efficient Control Law Simulation for Multiple Mobile Robots

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

Driessen, B.J.; Feddema, J.T.; Kotulski, J.D.

1998-10-06

In this paper we consider the problem of simulating simple control laws involving large numbers of mobile robots. Such simulation can be computationally prohibitive if the number of robots is large enough, say 1 million, due to the 0(N2 ) cost of each time step. This work therefore uses hierarchical tree-based methods for calculating the control law. These tree-based approaches have O(NlogN) cost per time step, thus allowing for efficient simulation involving a large number of robots. For concreteness, a decentralized control law which involves only the distance and bearing to the closest neighbor robot will be considered. The timemore » to calculate the control law for each robot at each time step is demonstrated to be O(logN).« less

Framework for Architecture Trade Study Using MBSE and Performance Simulation

NASA Technical Reports Server (NTRS)

Ryan, Jessica; Sarkani, Shahram; Mazzuchim, Thomas

2012-01-01

Increasing complexity in modern systems as well as cost and schedule constraints require a new paradigm of system engineering to fulfill stakeholder needs. Challenges facing efficient trade studies include poor tool interoperability, lack of simulation coordination (design parameters) and requirements flowdown. A recent trend toward Model Based System Engineering (MBSE) includes flexible architecture definition, program documentation, requirements traceability and system engineering reuse. As a new domain MBSE still lacks governing standards and commonly accepted frameworks. This paper proposes a framework for efficient architecture definition using MBSE in conjunction with Domain Specific simulation to evaluate trade studies. A general framework is provided followed with a specific example including a method for designing a trade study, defining candidate architectures, planning simulations to fulfill requirements and finally a weighted decision analysis to optimize system objectives.

DETECTORS AND EXPERIMENTAL METHODS: Measurement of the response function and the detection efficiency of an organic liquid scintillator for neutrons between 1 and 30 MeV

NASA Astrophysics Data System (ADS)

Huang, Han-Xiong; Ruan, Xi-Chao; Chen, Guo-Chang; Zhou, Zu-Ying; Li, Xia; Bao, Jie; Nie, Yang-Bo; Zhong, Qi-Ping

2009-08-01

The light output function of a varphi50.8 mm × 50.8 mm BC501A scintillation detector was measured in the neutron energy region of 1 to 30 MeV by fitting the pulse height (PH) spectra for neutrons with the simulations from the NRESP code at the edge range. Using the new light output function, the neutron detection efficiency was determined with two Monte-Carlo codes, NEFF and SCINFUL. The calculated efficiency was corrected by comparing the simulated PH spectra with the measured ones. The determined efficiency was verified at the near threshold region and normalized with a Proton-Recoil-Telescope (PRT) at the 8-14 MeV energy region.

Fast multipole methods on a cluster of GPUs for the meshless simulation of turbulence

NASA Astrophysics Data System (ADS)

Yokota, R.; Narumi, T.; Sakamaki, R.; Kameoka, S.; Obi, S.; Yasuoka, K.

2009-11-01

Recent advances in the parallelizability of fast N-body algorithms, and the programmability of graphics processing units (GPUs) have opened a new path for particle based simulations. For the simulation of turbulence, vortex methods can now be considered as an interesting alternative to finite difference and spectral methods. The present study focuses on the efficient implementation of the fast multipole method and pseudo-particle method on a cluster of NVIDIA GeForce 8800 GT GPUs, and applies this to a vortex method calculation of homogeneous isotropic turbulence. The results of the present vortex method agree quantitatively with that of the reference calculation using a spectral method. We achieved a maximum speed of 7.48 TFlops using 64 GPUs, and the cost performance was near 9.4/GFlops. The calculation of the present vortex method on 64 GPUs took 4120 s, while the spectral method on 32 CPUs took 4910 s.

Optimal design and uncertainty quantification in blood flow simulations for congenital heart disease

NASA Astrophysics Data System (ADS)

Marsden, Alison

2009-11-01

Recent work has demonstrated substantial progress in capabilities for patient-specific cardiovascular flow simulations. Recent advances include increasingly complex geometries, physiological flow conditions, and fluid structure interaction. However inputs to these simulations, including medical image data, catheter-derived pressures and material properties, can have significant uncertainties associated with them. For simulations to predict clinically useful and reliable output information, it is necessary to quantify the effects of input uncertainties on outputs of interest. In addition, blood flow simulation tools can now be efficiently coupled to shape optimization algorithms for surgery design applications, and these tools should incorporate uncertainty information. We present a unified framework to systematically and efficient account for uncertainties in simulations using adaptive stochastic collocation. In addition, we present a framework for derivative-free optimization of cardiovascular geometries, and layer these tools to perform optimization under uncertainty. These methods are demonstrated using simulations and surgery optimization to improve hemodynamics in pediatric cardiology applications.

Efficient Monte Carlo Estimation of the Expected Value of Sample Information Using Moment Matching.

PubMed

Heath, Anna; Manolopoulou, Ioanna; Baio, Gianluca

2018-02-01

The Expected Value of Sample Information (EVSI) is used to calculate the economic value of a new research strategy. Although this value would be important to both researchers and funders, there are very few practical applications of the EVSI. This is due to computational difficulties associated with calculating the EVSI in practical health economic models using nested simulations. We present an approximation method for the EVSI that is framed in a Bayesian setting and is based on estimating the distribution of the posterior mean of the incremental net benefit across all possible future samples, known as the distribution of the preposterior mean. Specifically, this distribution is estimated using moment matching coupled with simulations that are available for probabilistic sensitivity analysis, which is typically mandatory in health economic evaluations. This novel approximation method is applied to a health economic model that has previously been used to assess the performance of other EVSI estimators and accurately estimates the EVSI. The computational time for this method is competitive with other methods. We have developed a new calculation method for the EVSI which is computationally efficient and accurate. This novel method relies on some additional simulation so can be expensive in models with a large computational cost.

A Comprehensive Revision of the Logistics Planning Exercise (Log-Plan-X).

DTIC Science & Technology

1981-06-01

teaching objectives. The difference between conventional teaching methods and simulation rests in the fact that most conventional techniques focus on...Communication and Humanitie. AFIT/LSH, WPAFB OH 45433220 V&. MONITORING AGENCY NAME9 & ADORES(II different fron Ca.U.Ufind Office) is. SECURITY UNCLASSIFIED I...error systems in real life can be very costly. Simulations can be an efficient and effective alternative to such trial and error methods by allowing

Development and Validation of a Monte Carlo Simulation Tool for Multi-Pinhole SPECT

PubMed Central

Mok, Greta S. P.; Du, Yong; Wang, Yuchuan; Frey, Eric C.; Tsui, Benjamin M. W.

2011-01-01

Purpose In this work, we developed and validated a Monte Carlo simulation (MCS) tool for investigation and evaluation of multi-pinhole (MPH) SPECT imaging. Procedures This tool was based on a combination of the SimSET and MCNP codes. Photon attenuation and scatter in the object, as well as penetration and scatter through the collimator detector, are modeled in this tool. It allows accurate and efficient simulation of MPH SPECT with focused pinhole apertures and user-specified photon energy, aperture material, and imaging geometry. The MCS method was validated by comparing the point response function (PRF), detection efficiency (DE), and image profiles obtained from point sources and phantom experiments. A prototype single-pinhole collimator and focused four- and five-pinhole collimators fitted on a small animal imager were used for the experimental validations. We have also compared computational speed among various simulation tools for MPH SPECT, including SimSET-MCNP, MCNP, SimSET-GATE, and GATE for simulating projections of a hot sphere phantom. Results We found good agreement between the MCS and experimental results for PRF, DE, and image profiles, indicating the validity of the simulation method. The relative computational speeds for SimSET-MCNP, MCNP, SimSET-GATE, and GATE are 1: 2.73: 3.54: 7.34, respectively, for 120-view simulations. We also demonstrated the application of this MCS tool in small animal imaging by generating a set of low-noise MPH projection data of a 3D digital mouse whole body phantom. Conclusions The new method is useful for studying MPH collimator designs, data acquisition protocols, image reconstructions, and compensation techniques. It also has great potential to be applied for modeling the collimator-detector response with penetration and scatter effects for MPH in the quantitative reconstruction method. PMID:19779896

A Superconducting Magnet UCN Trap for Precise Neutron Lifetime Measurements.

PubMed

Picker, R; Altarev, I; Bröcker, J; Gutsmiedl, E; Hartmann, J; Müller, A; Paul, S; Schott, W; Trinks, U; Zimmer, O

2005-01-01

Finite-element methods along with Monte Carlo simulations were used to design a magnetic storage device for ultracold neutrons (UCN) to measure their lifetime. A setup was determined which should make it possible to confine UCN with negligible losses and detect the protons emerging from β-decay with high efficiency: stacked superconducting solenoids create the magnetic storage field, an electrostatic extraction field inside the storage volume assures high proton collection efficiency. Alongside with the optimization of the magnetic and electrostatic design, the properties of the trap were investigated through extensive Monte Carlo simulation.

Method for decreasing CT simulation time of complex phantoms and systems through separation of material specific projection data

NASA Astrophysics Data System (ADS)

Divel, Sarah E.; Christensen, Soren; Wintermark, Max; Lansberg, Maarten G.; Pelc, Norbert J.

2017-03-01

Computer simulation is a powerful tool in CT; however, long simulation times of complex phantoms and systems, especially when modeling many physical aspects (e.g., spectrum, finite detector and source size), hinder the ability to realistically and efficiently evaluate and optimize CT techniques. Long simulation times primarily result from the tracing of hundreds of line integrals through each of the hundreds of geometrical shapes defined within the phantom. However, when the goal is to perform dynamic simulations or test many scan protocols using a particular phantom, traditional simulation methods inefficiently and repeatedly calculate line integrals through the same set of structures although only a few parameters change in each new case. In this work, we have developed a new simulation framework that overcomes such inefficiencies by dividing the phantom into material specific regions with the same time attenuation profiles, acquiring and storing monoenergetic projections of the regions, and subsequently scaling and combining the projections to create equivalent polyenergetic sinograms. The simulation framework is especially efficient for the validation and optimization of CT perfusion which requires analysis of many stroke cases and testing hundreds of scan protocols on a realistic and complex numerical brain phantom. Using this updated framework to conduct a 31-time point simulation with 80 mm of z-coverage of a brain phantom on two 16-core Linux serves, we have reduced the simulation time from 62 hours to under 2.6 hours, a 95% reduction.

A highly efficient 3D level-set grain growth algorithm tailored for ccNUMA architecture

NASA Astrophysics Data System (ADS)

Mießen, C.; Velinov, N.; Gottstein, G.; Barrales-Mora, L. A.

2017-12-01

A highly efficient simulation model for 2D and 3D grain growth was developed based on the level-set method. The model introduces modern computational concepts to achieve excellent performance on parallel computer architectures. Strong scalability was measured on cache-coherent non-uniform memory access (ccNUMA) architectures. To achieve this, the proposed approach considers the application of local level-set functions at the grain level. Ideal and non-ideal grain growth was simulated in 3D with the objective to study the evolution of statistical representative volume elements in polycrystals. In addition, microstructure evolution in an anisotropic magnetic material affected by an external magnetic field was simulated.

A polynomial chaos approach to the analysis of vehicle dynamics under uncertainty

NASA Astrophysics Data System (ADS)

Kewlani, Gaurav; Crawford, Justin; Iagnemma, Karl

2012-05-01

The ability of ground vehicles to quickly and accurately analyse their dynamic response to a given input is critical to their safety and efficient autonomous operation. In field conditions, significant uncertainty is associated with terrain and/or vehicle parameter estimates, and this uncertainty must be considered in the analysis of vehicle motion dynamics. Here, polynomial chaos approaches that explicitly consider parametric uncertainty during modelling of vehicle dynamics are presented. They are shown to be computationally more efficient than the standard Monte Carlo scheme, and experimental results compared with the simulation results performed on ANVEL (a vehicle simulator) indicate that the method can be utilised for efficient and accurate prediction of vehicle motion in realistic scenarios.

Multibody dynamic simulation of knee contact mechanics

PubMed Central

Bei, Yanhong; Fregly, Benjamin J.

2006-01-01

Multibody dynamic musculoskeletal models capable of predicting muscle forces and joint contact pressures simultaneously would be valuable for studying clinical issues related to knee joint degeneration and restoration. Current three-dimensional multi-body knee models are either quasi-static with deformable contact or dynamic with rigid contact. This study proposes a computationally efficient methodology for combining multibody dynamic simulation methods with a deformable contact knee model. The methodology requires preparation of the articular surface geometry, development of efficient methods to calculate distances between contact surfaces, implementation of an efficient contact solver that accounts for the unique characteristics of human joints, and specification of an application programming interface for integration with any multibody dynamic simulation environment. The current implementation accommodates natural or artificial tibiofemoral joint models, small or large strain contact models, and linear or nonlinear material models. Applications are presented for static analysis (via dynamic simulation) of a natural knee model created from MRI and CT data and dynamic simulation of an artificial knee model produced from manufacturer’s CAD data. Small and large strain natural knee static analyses required 1 min of CPU time and predicted similar contact conditions except for peak pressure, which was higher for the large strain model. Linear and nonlinear artificial knee dynamic simulations required 10 min of CPU time and predicted similar contact force and torque but different contact pressures, which were lower for the nonlinear model due to increased contact area. This methodology provides an important step toward the realization of dynamic musculoskeletal models that can predict in vivo knee joint motion and loading simultaneously. PMID:15564115

Efficient massively parallel simulation of dynamic channel assignment schemes for wireless cellular communications

NASA Technical Reports Server (NTRS)

Greenberg, Albert G.; Lubachevsky, Boris D.; Nicol, David M.; Wright, Paul E.

1994-01-01

Fast, efficient parallel algorithms are presented for discrete event simulations of dynamic channel assignment schemes for wireless cellular communication networks. The driving events are call arrivals and departures, in continuous time, to cells geographically distributed across the service area. A dynamic channel assignment scheme decides which call arrivals to accept, and which channels to allocate to the accepted calls, attempting to minimize call blocking while ensuring co-channel interference is tolerably low. Specifically, the scheme ensures that the same channel is used concurrently at different cells only if the pairwise distances between those cells are sufficiently large. Much of the complexity of the system comes from ensuring this separation. The network is modeled as a system of interacting continuous time automata, each corresponding to a cell. To simulate the model, conservative methods are used; i.e., methods in which no errors occur in the course of the simulation and so no rollback or relaxation is needed. Implemented on a 16K processor MasPar MP-1, an elegant and simple technique provides speedups of about 15 times over an optimized serial simulation running on a high speed workstation. A drawback of this technique, typical of conservative methods, is that processor utilization is rather low. To overcome this, new methods were developed that exploit slackness in event dependencies over short intervals of time, thereby raising the utilization to above 50 percent and the speedup over the optimized serial code to about 120 times.

Multiscale simulations of patchy particle systems combining Molecular Dynamics, Path Sampling and Green's Function Reaction Dynamics

NASA Astrophysics Data System (ADS)

Bolhuis, Peter

Important reaction-diffusion processes, such as biochemical networks in living cells, or self-assembling soft matter, span many orders in length and time scales. In these systems, the reactants' spatial dynamics at mesoscopic length and time scales of microns and seconds is coupled to the reactions between the molecules at microscopic length and time scales of nanometers and milliseconds. This wide range of length and time scales makes these systems notoriously difficult to simulate. While mean-field rate equations cannot describe such processes, the mesoscopic Green's Function Reaction Dynamics (GFRD) method enables efficient simulation at the particle level provided the microscopic dynamics can be integrated out. Yet, many processes exhibit non-trivial microscopic dynamics that can qualitatively change the macroscopic behavior, calling for an atomistic, microscopic description. The recently developed multiscale Molecular Dynamics Green's Function Reaction Dynamics (MD-GFRD) approach combines GFRD for simulating the system at the mesocopic scale where particles are far apart, with microscopic Molecular (or Brownian) Dynamics, for simulating the system at the microscopic scale where reactants are in close proximity. The association and dissociation of particles are treated with rare event path sampling techniques. I will illustrate the efficiency of this method for patchy particle systems. Replacing the microscopic regime with a Markov State Model avoids the microscopic regime completely. The MSM is then pre-computed using advanced path-sampling techniques such as multistate transition interface sampling. I illustrate this approach on patchy particle systems that show multiple modes of binding. MD-GFRD is generic, and can be used to efficiently simulate reaction-diffusion systems at the particle level, including the orientational dynamics, opening up the possibility for large-scale simulations of e.g. protein signaling networks.

New density estimation methods for charged particle beams with applications to microbunching instability

NASA Astrophysics Data System (ADS)

Terzić, Balša; Bassi, Gabriele

2011-07-01

In this paper we discuss representations of charge particle densities in particle-in-cell simulations, analyze the sources and profiles of the intrinsic numerical noise, and present efficient methods for their removal. We devise two alternative estimation methods for charged particle distribution which represent significant improvement over the Monte Carlo cosine expansion used in the 2D code of Bassi et al. [G. Bassi, J. A. Ellison, K. Heinemann, and R. Warnock, Phys. Rev. ST Accel. Beams 12, 080704 (2009); PRABFM1098-440210.1103/PhysRevSTAB.12.080704G. Bassi and B. Terzić, in Proceedings of the 23rd Particle Accelerator Conference, Vancouver, Canada, 2009 (IEEE, Piscataway, NJ, 2009), TH5PFP043], designed to simulate coherent synchrotron radiation (CSR) in charged particle beams. The improvement is achieved by employing an alternative beam density estimation to the Monte Carlo cosine expansion. The representation is first binned onto a finite grid, after which two grid-based methods are employed to approximate particle distributions: (i) truncated fast cosine transform; and (ii) thresholded wavelet transform (TWT). We demonstrate that these alternative methods represent a staggering upgrade over the original Monte Carlo cosine expansion in terms of efficiency, while the TWT approximation also provides an appreciable improvement in accuracy. The improvement in accuracy comes from a judicious removal of the numerical noise enabled by the wavelet formulation. The TWT method is then integrated into the CSR code [G. Bassi, J. A. Ellison, K. Heinemann, and R. Warnock, Phys. Rev. ST Accel. Beams 12, 080704 (2009)PRABFM1098-440210.1103/PhysRevSTAB.12.080704], and benchmarked against the original version. We show that the new density estimation method provides a superior performance in terms of efficiency and spatial resolution, thus enabling high-fidelity simulations of CSR effects, including microbunching instability.

An abstraction layer for efficient memory management of tabulated chemistry and flamelet solutions

NASA Astrophysics Data System (ADS)

Weise, Steffen; Messig, Danny; Meyer, Bernd; Hasse, Christian

2013-06-01

A large number of methods for simulating reactive flows exist, some of them, for example, directly use detailed chemical kinetics or use precomputed and tabulated flame solutions. Both approaches couple the research fields computational fluid dynamics and chemistry tightly together using either an online or offline approach to solve the chemistry domain. The offline approach usually involves a method of generating databases or so-called Lookup-Tables (LUTs). As these LUTs are extended to not only contain material properties but interactions between chemistry and turbulent flow, the number of parameters and thus dimensions increases. Given a reasonable discretisation, file sizes can increase drastically. The main goal of this work is to provide methods that handle large database files efficiently. A Memory Abstraction Layer (MAL) has been developed that handles requested LUT entries efficiently by splitting the database file into several smaller blocks. It keeps the total memory usage at a minimum using thin allocation methods and compression to minimise filesystem operations. The MAL has been evaluated using three different test cases. The first rather generic one is a sequential reading operation on an LUT to evaluate the runtime behaviour as well as the memory consumption of the MAL. The second test case is a simulation of a non-premixed turbulent flame, the so-called HM1 flame, which is a well-known test case in the turbulent combustion community. The third test case is a simulation of a non-premixed laminar flame as described by McEnally in 1996 and Bennett in 2000. Using the previously developed solver 'flameletFoam' in conjunction with the MAL, memory consumption and the performance penalty introduced were studied. The total memory used while running a parallel simulation was reduced significantly while the CPU time overhead associated with the MAL remained low.

An novel frequent probability pattern mining algorithm based on circuit simulation method in uncertain biological networks

PubMed Central

2014-01-01

Background Motif mining has always been a hot research topic in bioinformatics. Most of current research on biological networks focuses on exact motif mining. However, due to the inevitable experimental error and noisy data, biological network data represented as the probability model could better reflect the authenticity and biological significance, therefore, it is more biological meaningful to discover probability motif in uncertain biological networks. One of the key steps in probability motif mining is frequent pattern discovery which is usually based on the possible world model having a relatively high computational complexity. Methods In this paper, we present a novel method for detecting frequent probability patterns based on circuit simulation in the uncertain biological networks. First, the partition based efficient search is applied to the non-tree like subgraph mining where the probability of occurrence in random networks is small. Then, an algorithm of probability isomorphic based on circuit simulation is proposed. The probability isomorphic combines the analysis of circuit topology structure with related physical properties of voltage in order to evaluate the probability isomorphism between probability subgraphs. The circuit simulation based probability isomorphic can avoid using traditional possible world model. Finally, based on the algorithm of probability subgraph isomorphism, two-step hierarchical clustering method is used to cluster subgraphs, and discover frequent probability patterns from the clusters. Results The experiment results on data sets of the Protein-Protein Interaction (PPI) networks and the transcriptional regulatory networks of E. coli and S. cerevisiae show that the proposed method can efficiently discover the frequent probability subgraphs. The discovered subgraphs in our study contain all probability motifs reported in the experiments published in other related papers. Conclusions The algorithm of probability graph isomorphism evaluation based on circuit simulation method excludes most of subgraphs which are not probability isomorphism and reduces the search space of the probability isomorphism subgraphs using the mismatch values in the node voltage set. It is an innovative way to find the frequent probability patterns, which can be efficiently applied to probability motif discovery problems in the further studies. PMID:25350277

Data-driven train set crash dynamics simulation

NASA Astrophysics Data System (ADS)

Tang, Zhao; Zhu, Yunrui; Nie, Yinyu; Guo, Shihui; Liu, Fengjia; Chang, Jian; Zhang, Jianjun

2017-02-01

Traditional finite element (FE) methods are arguably expensive in computation/simulation of the train crash. High computational cost limits their direct applications in investigating dynamic behaviours of an entire train set for crashworthiness design and structural optimisation. On the contrary, multi-body modelling is widely used because of its low computational cost with the trade-off in accuracy. In this study, a data-driven train crash modelling method is proposed to improve the performance of a multi-body dynamics simulation of train set crash without increasing the computational burden. This is achieved by the parallel random forest algorithm, which is a machine learning approach that extracts useful patterns of force-displacement curves and predicts a force-displacement relation in a given collision condition from a collection of offline FE simulation data on various collision conditions, namely different crash velocities in our analysis. Using the FE simulation results as a benchmark, we compared our method with traditional multi-body modelling methods and the result shows that our data-driven method improves the accuracy over traditional multi-body models in train crash simulation and runs at the same level of efficiency.

III-V/Si Tandem Cells Utilizing Interdigitated Back Contact Si Cells and Varying Terminal Configurations: Preprint

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

Schnabel, Manuel; Klein, Talysa R.; Jain, Nikhil

Solar cells made from bulk crystalline silicon (c-Si) dominate the market, but laboratory efficiencies have stagnated because the current record efficiency of 26.3% is already very close to the theoretical limit of 29.4% for a single-junction c-Si cell. In order to substantially boost the efficiency of Si solar cells we have been developing stacked III-V/Si tandem cells, recently attaining efficiencies above 32% in four-terminal configuration. In this contribution, we use state-of-the-art III-V cells coupled with equivalent circuit simulations to compare four-terminal (4T) to three- and two-terminal (3T, 2T) operation. Equivalent circuit simulations are used to show that tandem cells canmore » be operated just as efficiently using three terminals as with four terminals. However, care must be taken not to overestimate 3T efficiency, as the two circuits used to extract current interact, and a method is described to accurately determine this efficiency. Experimentally, a 4T GaInP/Si tandem cell utilizing an interdigitated back contact cell is shown, exhibiting a 4T efficiency of 31.5% and a 2T efficiency of 28.1%. In 3T configuration, it is used to verify the finding from simulation that 3T efficiency is overestimated when interactions between the two circuits are neglected. Considering these, a 3T efficiency approaching the 4T efficiency is found, showing that 3T operation is efficient, and an outlook on fully integrated high-efficiency 3T and 2T tandem cells is given.« less

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.

Nonequilibrium hypersonic flows simulations with asymptotic-preserving Monte Carlo methods

NASA Astrophysics Data System (ADS)

Ren, Wei; Liu, Hong; Jin, Shi

2014-12-01

In the rarefied gas dynamics, the DSMC method is one of the most popular numerical tools. It performs satisfactorily in simulating hypersonic flows surrounding re-entry vehicles and micro-/nano- flows. However, the computational cost is expensive, especially when Kn → 0. Even for flows in the near-continuum regime, pure DSMC simulations require a number of computational efforts for most cases. Albeit several DSMC/NS hybrid methods are proposed to deal with this, those methods still suffer from the boundary treatment, which may cause nonphysical solutions. Filbet and Jin [1] proposed a framework of new numerical methods of Boltzmann equation, called asymptotic preserving schemes, whose computational costs are affordable as Kn → 0. Recently, Ren et al. [2] realized the AP schemes with Monte Carlo methods (AP-DSMC), which have better performance than counterpart methods. In this paper, AP-DSMC is applied in simulating nonequilibrium hypersonic flows. Several numerical results are computed and analyzed to study the efficiency and capability of capturing complicated flow characteristics.

Time-dependent quantum transport: An efficient method based on Liouville-von-Neumann equation for single-electron density matrix

NASA Astrophysics Data System (ADS)

Xie, Hang; Jiang, Feng; Tian, Heng; Zheng, Xiao; Kwok, Yanho; Chen, Shuguang; Yam, ChiYung; Yan, YiJing; Chen, Guanhua

2012-07-01

Basing on our hierarchical equations of motion for time-dependent quantum transport [X. Zheng, G. H. Chen, Y. Mo, S. K. Koo, H. Tian, C. Y. Yam, and Y. J. Yan, J. Chem. Phys. 133, 114101 (2010), 10.1063/1.3475566], we develop an efficient and accurate numerical algorithm to solve the Liouville-von-Neumann equation. We solve the real-time evolution of the reduced single-electron density matrix at the tight-binding level. Calculations are carried out to simulate the transient current through a linear chain of atoms, with each represented by a single orbital. The self-energy matrix is expanded in terms of multiple Lorentzian functions, and the Fermi distribution function is evaluated via the Padè spectrum decomposition. This Lorentzian-Padè decomposition scheme is employed to simulate the transient current. With sufficient Lorentzian functions used to fit the self-energy matrices, we show that the lead spectral function and the dynamics response can be treated accurately. Compared to the conventional master equation approaches, our method is much more efficient as the computational time scales cubically with the system size and linearly with the simulation time. As a result, the simulations of the transient currents through systems containing up to one hundred of atoms have been carried out. As density functional theory is also an effective one-particle theory, the Lorentzian-Padè decomposition scheme developed here can be generalized for first-principles simulation of realistic systems.

Radial-based tail methods for Monte Carlo simulations of cylindrical interfaces

NASA Astrophysics Data System (ADS)

Goujon, Florent; Bêche, Bruno; Malfreyt, Patrice; Ghoufi, Aziz

2018-03-01

In this work, we implement for the first time the radial-based tail methods for Monte Carlo simulations of cylindrical interfaces. The efficiency of this method is then evaluated through the calculation of surface tension and coexisting properties. We show that the inclusion of tail corrections during the course of the Monte Carlo simulation impacts the coexisting and the interfacial properties. We establish that the long range corrections to the surface tension are the same order of magnitude as those obtained from planar interface. We show that the slab-based tail method does not amend the localization of the Gibbs equimolar dividing surface. Additionally, a non-monotonic behavior of surface tension is exhibited as a function of the radius of the equimolar dividing surface.

Dynamic Deployment Simulations of Inflatable Space Structures

NASA Technical Reports Server (NTRS)

Wang, John T.

2005-01-01

The feasibility of using Control Volume (CV) method and the Arbitrary Lagrangian Eulerian (ALE) method in LSDYNA to simulate the dynamic deployment of inflatable space structures is investigated. The CV and ALE methods were used to predict the inflation deployments of three folded tube configurations. The CV method was found to be a simple and computationally efficient method that may be adequate for modeling slow inflation deployment sine the inertia of the inflation gas can be neglected. The ALE method was found to be very computationally intensive since it involves the solving of three conservative equations of fluid as well as dealing with complex fluid structure interactions.

Trajectory errors of different numerical integration schemes diagnosed with the MPTRAC advection module driven by ECMWF operational analyses

NASA Astrophysics Data System (ADS)

Rößler, Thomas; Stein, Olaf; Heng, Yi; Baumeister, Paul; Hoffmann, Lars

2018-02-01

The accuracy of trajectory calculations performed by Lagrangian particle dispersion models (LPDMs) depends on various factors. The optimization of numerical integration schemes used to solve the trajectory equation helps to maximize the computational efficiency of large-scale LPDM simulations. We analyzed global truncation errors of six explicit integration schemes of the Runge-Kutta family, which we implemented in the Massive-Parallel Trajectory Calculations (MPTRAC) advection module. The simulations were driven by wind fields from operational analysis and forecasts of the European Centre for Medium-Range Weather Forecasts (ECMWF) at T1279L137 spatial resolution and 3 h temporal sampling. We defined separate test cases for 15 distinct regions of the atmosphere, covering the polar regions, the midlatitudes, and the tropics in the free troposphere, in the upper troposphere and lower stratosphere (UT/LS) region, and in the middle stratosphere. In total, more than 5000 different transport simulations were performed, covering the months of January, April, July, and October for the years 2014 and 2015. We quantified the accuracy of the trajectories by calculating transport deviations with respect to reference simulations using a fourth-order Runge-Kutta integration scheme with a sufficiently fine time step. Transport deviations were assessed with respect to error limits based on turbulent diffusion. Independent of the numerical scheme, the global truncation errors vary significantly between the different regions. Horizontal transport deviations in the stratosphere are typically an order of magnitude smaller compared with the free troposphere. We found that the truncation errors of the six numerical schemes fall into three distinct groups, which mostly depend on the numerical order of the scheme. Schemes of the same order differ little in accuracy, but some methods need less computational time, which gives them an advantage in efficiency. The selection of the integration scheme and the appropriate time step should possibly take into account the typical altitude ranges as well as the total length of the simulations to achieve the most efficient simulations. However, trying to summarize, we recommend the third-order Runge-Kutta method with a time step of 170 s or the midpoint scheme with a time step of 100 s for efficient simulations of up to 10 days of simulation time for the specific ECMWF high-resolution data set considered in this study. Purely stratospheric simulations can use significantly larger time steps of 800 and 1100 s for the midpoint scheme and the third-order Runge-Kutta method, respectively.

A Semi-implicit Method for Time Accurate Simulation of Compressible Flow

NASA Astrophysics Data System (ADS)

Wall, Clifton; Pierce, Charles D.; Moin, Parviz

2001-11-01

A semi-implicit method for time accurate simulation of compressible flow is presented. The method avoids the acoustic CFL limitation, allowing a time step restricted only by the convective velocity. Centered discretization in both time and space allows the method to achieve zero artificial attenuation of acoustic waves. The method is an extension of the standard low Mach number pressure correction method to the compressible Navier-Stokes equations, and the main feature of the method is the solution of a Helmholtz type pressure correction equation similar to that of Demirdžić et al. (Int. J. Num. Meth. Fluids, Vol. 16, pp. 1029-1050, 1993). The method is attractive for simulation of acoustic combustion instabilities in practical combustors. In these flows, the Mach number is low; therefore the time step allowed by the convective CFL limitation is significantly larger than that allowed by the acoustic CFL limitation, resulting in significant efficiency gains. Also, the method's property of zero artificial attenuation of acoustic waves is important for accurate simulation of the interaction between acoustic waves and the combustion process. The method has been implemented in a large eddy simulation code, and results from several test cases will be presented.

Advanced time integration algorithms for dislocation dynamics simulations of work hardening

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

Sills, Ryan B.; Aghaei, Amin; Cai, Wei

Efficient time integration is a necessity for dislocation dynamics simulations of work hardening to achieve experimentally relevant strains. In this work, an efficient time integration scheme using a high order explicit method with time step subcycling and a newly-developed collision detection algorithm are evaluated. First, time integrator performance is examined for an annihilating Frank–Read source, showing the effects of dislocation line collision. The integrator with subcycling is found to significantly out-perform other integration schemes. The performance of the time integration and collision detection algorithms is then tested in a work hardening simulation. The new algorithms show a 100-fold speed-up relativemore » to traditional schemes. As a result, subcycling is shown to improve efficiency significantly while maintaining an accurate solution, and the new collision algorithm allows an arbitrarily large time step size without missing collisions.« less

Advanced time integration algorithms for dislocation dynamics simulations of work hardening

DOE PAGES

Sills, Ryan B.; Aghaei, Amin; Cai, Wei

2016-04-25

Efficient time integration is a necessity for dislocation dynamics simulations of work hardening to achieve experimentally relevant strains. In this work, an efficient time integration scheme using a high order explicit method with time step subcycling and a newly-developed collision detection algorithm are evaluated. First, time integrator performance is examined for an annihilating Frank–Read source, showing the effects of dislocation line collision. The integrator with subcycling is found to significantly out-perform other integration schemes. The performance of the time integration and collision detection algorithms is then tested in a work hardening simulation. The new algorithms show a 100-fold speed-up relativemore » to traditional schemes. As a result, subcycling is shown to improve efficiency significantly while maintaining an accurate solution, and the new collision algorithm allows an arbitrarily large time step size without missing collisions.« less

Efficient Simulation Budget Allocation for Selecting an Optimal Subset

NASA Technical Reports Server (NTRS)

Chen, Chun-Hung; He, Donghai; Fu, Michael; Lee, Loo Hay

2008-01-01

We consider a class of the subset selection problem in ranking and selection. The objective is to identify the top m out of k designs based on simulated output. Traditional procedures are conservative and inefficient. Using the optimal computing budget allocation framework, we formulate the problem as that of maximizing the probability of correc tly selecting all of the top-m designs subject to a constraint on the total number of samples available. For an approximation of this corre ct selection probability, we derive an asymptotically optimal allocat ion and propose an easy-to-implement heuristic sequential allocation procedure. Numerical experiments indicate that the resulting allocatio ns are superior to other methods in the literature that we tested, and the relative efficiency increases for larger problems. In addition, preliminary numerical results indicate that the proposed new procedur e has the potential to enhance computational efficiency for simulation optimization.

Adaptive temporal refinement in injection molding

NASA Astrophysics Data System (ADS)

Karyofylli, Violeta; Schmitz, Mauritius; Hopmann, Christian; Behr, Marek

2018-05-01

Mold filling is an injection molding stage of great significance, because many defects of the plastic components (e.g. weld lines, burrs or insufficient filling) can occur during this process step. Therefore, it plays an important role in determining the quality of the produced parts. Our goal is the temporal refinement in the vicinity of the evolving melt front, in the context of 4D simplex-type space-time grids [1, 2]. This novel discretization method has an inherent flexibility to employ completely unstructured meshes with varying levels of resolution both in spatial dimensions and in the time dimension, thus allowing the use of local time-stepping during the simulations. This can lead to a higher simulation precision, while preserving calculation efficiency. A 3D benchmark case, which concerns the filling of a plate-shaped geometry, is used for verifying our numerical approach [3]. The simulation results obtained with the fully unstructured space-time discretization are compared to those obtained with the standard space-time method and to Moldflow simulation results. This example also serves for providing reliable timing measurements and the efficiency aspects of the filling simulation of complex 3D molds while applying adaptive temporal refinement.

Hybrid stochastic simulation of reaction-diffusion systems with slow and fast dynamics

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

Strehl, Robert; Ilie, Silvana, E-mail: silvana@ryerson.ca

2015-12-21

In this paper, we present a novel hybrid method to simulate discrete stochastic reaction-diffusion models arising in biochemical signaling pathways. We study moderately stiff systems, for which we can partition each reaction or diffusion channel into either a slow or fast subset, based on its propensity. Numerical approaches missing this distinction are often limited with respect to computational run time or approximation quality. We design an approximate scheme that remedies these pitfalls by using a new blending strategy of the well-established inhomogeneous stochastic simulation algorithm and the tau-leaping simulation method. The advantages of our hybrid simulation algorithm are demonstrated onmore » three benchmarking systems, with special focus on approximation accuracy and efficiency.« less

An Optimized 2.4GHz RF Power Amplifier Performance for WLAN System

NASA Astrophysics Data System (ADS)

Ali, Mohammed H.; Chakrabarty, C. K.; Abdalla, Ahmed N.; Hock, Goh C.

2013-06-01

Recently, the design of RF power amplifiers (PAs) for modern wireless systems are faced with a difficult tradeoff for example, cellphone; battery lifetime is largely determined by the power efficiency of the PA and high spectral efficiency which have ability to transmit data at the highest possible rate for a given channel bandwidth. This paper presents the design a multi stage class AB power Amplifier with high power added efficiency (PAE) and acceptable linearity for the WLAN applications. The open-circuited third harmonic control circuit enhances the efficiency of the PA without deteriorating the linearity of class-AB mode of the PA. The voltage and current waveforms are simulated to evaluate the appropriate operation for the modes. The effectiveness of the proposed controller has been verified by comparing proposed method with another methods using simulation study under a variety of conditions. The proposed circuit operation for a WLAN signals delivers a power-added efficiency (PAE) of 37.6% is measured at 31.6-dBm output power while dissipating 34.61 mA from a 1.8V supply. Finally, the proposed PA is show a good and acceptable result for the WLAN system.

A propagation method with adaptive mesh grid based on wave characteristics for wave optics simulation

NASA Astrophysics Data System (ADS)

Tang, Qiuyan; Wang, Jing; Lv, Pin; Sun, Quan

2015-10-01

Propagation simulation method and choosing mesh grid are both very important to get the correct propagation results in wave optics simulation. A new angular spectrum propagation method with alterable mesh grid based on the traditional angular spectrum method and the direct FFT method is introduced. With this method, the sampling space after propagation is not limited to propagation methods no more, but freely alterable. However, choosing mesh grid on target board influences the validity of simulation results directly. So an adaptive mesh choosing method based on wave characteristics is proposed with the introduced propagation method. We can calculate appropriate mesh grids on target board to get satisfying results. And for complex initial wave field or propagation through inhomogeneous media, we can also calculate and set the mesh grid rationally according to above method. Finally, though comparing with theoretical results, it's shown that the simulation result with the proposed method coinciding with theory. And by comparing with the traditional angular spectrum method and the direct FFT method, it's known that the proposed method is able to adapt to a wider range of Fresnel number conditions. That is to say, the method can simulate propagation results efficiently and correctly with propagation distance of almost zero to infinity. So it can provide better support for more wave propagation applications such as atmospheric optics, laser propagation and so on.

Crystallographic Lattice Boltzmann Method

PubMed Central

Namburi, Manjusha; Krithivasan, Siddharth; Ansumali, Santosh

2016-01-01

Current approaches to Direct Numerical Simulation (DNS) are computationally quite expensive for most realistic scientific and engineering applications of Fluid Dynamics such as automobiles or atmospheric flows. The Lattice Boltzmann Method (LBM), with its simplified kinetic descriptions, has emerged as an important tool for simulating hydrodynamics. In a heterogeneous computing environment, it is often preferred due to its flexibility and better parallel scaling. However, direct simulation of realistic applications, without the use of turbulence models, remains a distant dream even with highly efficient methods such as LBM. In LBM, a fictitious lattice with suitable isotropy in the velocity space is considered to recover Navier-Stokes hydrodynamics in macroscopic limit. The same lattice is mapped onto a cartesian grid for spatial discretization of the kinetic equation. In this paper, we present an inverted argument of the LBM, by making spatial discretization as the central theme. We argue that the optimal spatial discretization for LBM is a Body Centered Cubic (BCC) arrangement of grid points. We illustrate an order-of-magnitude gain in efficiency for LBM and thus a significant progress towards feasibility of DNS for realistic flows. PMID:27251098

Hybrid RANS-LES using high order numerical methods

NASA Astrophysics Data System (ADS)

Henry de Frahan, Marc; Yellapantula, Shashank; Vijayakumar, Ganesh; Knaus, Robert; Sprague, Michael

2017-11-01

Understanding the impact of wind turbine wake dynamics on downstream turbines is particularly important for the design of efficient wind farms. Due to their tractable computational cost, hybrid RANS/LES models are an attractive framework for simulating separation flows such as the wake dynamics behind a wind turbine. High-order numerical methods can be computationally efficient and provide increased accuracy in simulating complex flows. In the context of LES, high-order numerical methods have shown some success in predictions of turbulent flows. However, the specifics of hybrid RANS-LES models, including the transition region between both modeling frameworks, pose unique challenges for high-order numerical methods. In this work, we study the effect of increasing the order of accuracy of the numerical scheme in simulations of canonical turbulent flows using RANS, LES, and hybrid RANS-LES models. We describe the interactions between filtering, model transition, and order of accuracy and their effect on turbulence quantities such as kinetic energy spectra, boundary layer evolution, and dissipation rate. This work was funded by the U.S. Department of Energy, Exascale Computing Project, under Contract No. DE-AC36-08-GO28308 with the National Renewable Energy Laboratory.

The Elastic Behaviour of Sintered Metallic Fibre Networks: A Finite Element Study by Beam Theory

PubMed Central

Bosbach, Wolfram A.

2015-01-01

Background The finite element method has complimented research in the field of network mechanics in the past years in numerous studies about various materials. Numerical predictions and the planning efficiency of experimental procedures are two of the motivational aspects for these numerical studies. The widespread availability of high performance computing facilities has been the enabler for the simulation of sufficiently large systems. Objectives and Motivation In the present study, finite element models were built for sintered, metallic fibre networks and validated by previously published experimental stiffness measurements. The validated models were the basis for predictions about so far unknown properties. Materials and Methods The finite element models were built by transferring previously published skeletons of fibre networks into finite element models. Beam theory was applied as simplification method. Results and Conclusions The obtained material stiffness isn’t a constant but rather a function of variables such as sample size and boundary conditions. Beam theory offers an efficient finite element method for the simulated fibre networks. The experimental results can be approximated by the simulated systems. Two worthwhile aspects for future work will be the influence of size and shape and the mechanical interaction with matrix materials. PMID:26569603

Integration of scheduling and discrete event simulation systems to improve production flow planning

NASA Astrophysics Data System (ADS)

Krenczyk, D.; Paprocka, I.; Kempa, W. M.; Grabowik, C.; Kalinowski, K.

2016-08-01

The increased availability of data and computer-aided technologies such as MRPI/II, ERP and MES system, allowing producers to be more adaptive to market dynamics and to improve production scheduling. Integration of production scheduling and computer modelling, simulation and visualization systems can be useful in the analysis of production system constraints related to the efficiency of manufacturing systems. A integration methodology based on semi-automatic model generation method for eliminating problems associated with complexity of the model and labour-intensive and time-consuming process of simulation model creation is proposed. Data mapping and data transformation techniques for the proposed method have been applied. This approach has been illustrated through examples of practical implementation of the proposed method using KbRS scheduling system and Enterprise Dynamics simulation system.

First-principles simulations of heat transport

NASA Astrophysics Data System (ADS)

Puligheddu, Marcello; Gygi, Francois; Galli, Giulia

2017-11-01

Advances in understanding heat transport in solids were recently reported by both experiment and theory. However an efficient and predictive quantum simulation framework to investigate thermal properties of solids, with the same complexity as classical simulations, has not yet been developed. Here we present a method to compute the thermal conductivity of solids by performing ab initio molecular dynamics at close to equilibrium conditions, which only requires calculations of first-principles trajectories and atomic forces, thus avoiding direct computation of heat currents and energy densities. In addition the method requires much shorter sequential simulation times than ordinary molecular dynamics techniques, making it applicable within density functional theory. We discuss results for a representative oxide, MgO, at different temperatures and for ordered and nanostructured morphologies, showing the performance of the method in different conditions.

Efficient gradient-based Monte Carlo simulation of materials: Applications to amorphous Si and Fe and Ni clusters

NASA Astrophysics Data System (ADS)

Limbu, Dil; Biswas, Parthapratim

We present a simple and efficient Monte-Carlo (MC) simulation of Iron (Fe) and Nickel (Ni) clusters with N =5-100 and amorphous Silicon (a-Si) starting from a random configuration. Using Sutton-Chen and Finnis-Sinclair potentials for Ni (in fcc lattice) and Fe (in bcc lattice), and Stillinger-Weber potential for a-Si, respectively, the total energy of the system is optimized by employing MC moves that include both the stochastic nature of MC simulations and the gradient of the potential function. For both iron and nickel clusters, the energy of the configurations is found to be very close to the values listed in the Cambridge Cluster Database, whereas the maximum force on each cluster is found to be much lower than the corresponding value obtained from the optimized structural configurations reported in the database. An extension of the method to model the amorphous state of Si is presented and the results are compared with experimental data and those obtained from other simulation methods. The work is partially supported by the NSF under Grant Number DMR 1507166.

Turbocharged molecular discovery of OLED emitters: from high-throughput quantum simulation to highly efficient TADF devices

NASA Astrophysics Data System (ADS)

Gómez-Bombarelli, Rafael; Aguilera-Iparraguirre, Jorge; Hirzel, Timothy D.; Ha, Dong-Gwang; Einzinger, Markus; Wu, Tony; Baldo, Marc A.; Aspuru-Guzik, Alán.

2016-09-01

Discovering new OLED emitters requires many experiments to synthesize candidates and test performance in devices. Large scale computer simulation can greatly speed this search process but the problem remains challenging enough that brute force application of massive computing power is not enough to successfully identify novel structures. We report a successful High Throughput Virtual Screening study that leveraged a range of methods to optimize the search process. The generation of candidate structures was constrained to contain combinatorial explosion. Simulations were tuned to the specific problem and calibrated with experimental results. Experimentalists and theorists actively collaborated such that experimental feedback was regularly utilized to update and shape the computational search. Supervised machine learning methods prioritized candidate structures prior to quantum chemistry simulation to prevent wasting compute on likely poor performers. With this combination of techniques, each multiplying the strength of the search, this effort managed to navigate an area of molecular space and identify hundreds of promising OLED candidate structures. An experimentally validated selection of this set shows emitters with external quantum efficiencies as high as 22%.

Acceleration and sensitivity analysis of lattice kinetic Monte Carlo simulations using parallel processing and rate constant rescaling

NASA Astrophysics Data System (ADS)

Núñez, M.; Robie, T.; Vlachos, D. G.

2017-10-01

Kinetic Monte Carlo (KMC) simulation provides insights into catalytic reactions unobtainable with either experiments or mean-field microkinetic models. Sensitivity analysis of KMC models assesses the robustness of the predictions to parametric perturbations and identifies rate determining steps in a chemical reaction network. Stiffness in the chemical reaction network, a ubiquitous feature, demands lengthy run times for KMC models and renders efficient sensitivity analysis based on the likelihood ratio method unusable. We address the challenge of efficiently conducting KMC simulations and performing accurate sensitivity analysis in systems with unknown time scales by employing two acceleration techniques: rate constant rescaling and parallel processing. We develop statistical criteria that ensure sufficient sampling of non-equilibrium steady state conditions. Our approach provides the twofold benefit of accelerating the simulation itself and enabling likelihood ratio sensitivity analysis, which provides further speedup relative to finite difference sensitivity analysis. As a result, the likelihood ratio method can be applied to real chemistry. We apply our methodology to the water-gas shift reaction on Pt(111).

Partition method and experimental validation for impact dynamics of flexible multibody system

NASA Astrophysics Data System (ADS)

Wang, J. Y.; Liu, Z. Y.; Hong, J. Z.

2018-06-01

The impact problem of a flexible multibody system is a non-smooth, high-transient, and strong-nonlinear dynamic process with variable boundary. How to model the contact/impact process accurately and efficiently is one of the main difficulties in many engineering applications. The numerical approaches being used widely in impact analysis are mainly from two fields: multibody system dynamics (MBS) and computational solid mechanics (CSM). Approaches based on MBS provide a more efficient yet less accurate analysis of the contact/impact problems, while approaches based on CSM are well suited for particularly high accuracy needs, yet require very high computational effort. To bridge the gap between accuracy and efficiency in the dynamic simulation of a flexible multibody system with contacts/impacts, a partition method is presented considering that the contact body is divided into two parts, an impact region and a non-impact region. The impact region is modeled using the finite element method to guarantee the local accuracy, while the non-impact region is modeled using the modal reduction approach to raise the global efficiency. A three-dimensional rod-plate impact experiment is designed and performed to validate the numerical results. The principle for how to partition the contact bodies is proposed: the maximum radius of the impact region can be estimated by an analytical method, and the modal truncation orders of the non-impact region can be estimated by the highest frequency of the signal measured. The simulation results using the presented method are in good agreement with the experimental results. It shows that this method is an effective formulation considering both accuracy and efficiency. Moreover, a more complicated multibody impact problem of a crank slider mechanism is investigated to strengthen this conclusion.

Design of a digital phantom population for myocardial perfusion SPECT imaging research.

PubMed

Ghaly, Michael; Du, Yong; Fung, George S K; Tsui, Benjamin M W; Links, Jonathan M; Frey, Eric

2014-06-21

Digital phantoms and Monte Carlo (MC) simulations have become important tools for optimizing and evaluating instrumentation, acquisition and processing methods for myocardial perfusion SPECT (MPS). In this work, we designed a new adult digital phantom population and generated corresponding Tc-99m and Tl-201 projections for use in MPS research. The population is based on the three-dimensional XCAT phantom with organ parameters sampled from the Emory PET Torso Model Database. Phantoms included three variations each in body size, heart size, and subcutaneous adipose tissue level, for a total of 27 phantoms of each gender. The SimSET MC code and angular response functions were used to model interactions in the body and the collimator-detector system, respectively. We divided each phantom into seven organs, each simulated separately, allowing use of post-simulation summing to efficiently model uptake variations. Also, we adapted and used a criterion based on the relative Poisson effective count level to determine the required number of simulated photons for each simulated organ. This technique provided a quantitative estimate of the true noise in the simulated projection data, including residual MC simulation noise. Projections were generated in 1 keV wide energy windows from 48-184 keV assuming perfect energy resolution to permit study of the effects of window width, energy resolution, and crosstalk in the context of dual isotope MPS. We have developed a comprehensive method for efficiently simulating realistic projections for a realistic population of phantoms in the context of MPS imaging. The new phantom population and realistic database of simulated projections will be useful in performing mathematical and human observer studies to evaluate various acquisition and processing methods such as optimizing the energy window width, investigating the effect of energy resolution on image quality and evaluating compensation methods for degrading factors such as crosstalk in the context of single and dual isotope MPS.

Design of a digital phantom population for myocardial perfusion SPECT imaging research

NASA Astrophysics Data System (ADS)

Ghaly, Michael; Du, Yong; Fung, George S. K.; Tsui, Benjamin M. W.; Links, Jonathan M.; Frey, Eric

2014-06-01

Digital phantoms and Monte Carlo (MC) simulations have become important tools for optimizing and evaluating instrumentation, acquisition and processing methods for myocardial perfusion SPECT (MPS). In this work, we designed a new adult digital phantom population and generated corresponding Tc-99m and Tl-201 projections for use in MPS research. The population is based on the three-dimensional XCAT phantom with organ parameters sampled from the Emory PET Torso Model Database. Phantoms included three variations each in body size, heart size, and subcutaneous adipose tissue level, for a total of 27 phantoms of each gender. The SimSET MC code and angular response functions were used to model interactions in the body and the collimator-detector system, respectively. We divided each phantom into seven organs, each simulated separately, allowing use of post-simulation summing to efficiently model uptake variations. Also, we adapted and used a criterion based on the relative Poisson effective count level to determine the required number of simulated photons for each simulated organ. This technique provided a quantitative estimate of the true noise in the simulated projection data, including residual MC simulation noise. Projections were generated in 1 keV wide energy windows from 48-184 keV assuming perfect energy resolution to permit study of the effects of window width, energy resolution, and crosstalk in the context of dual isotope MPS. We have developed a comprehensive method for efficiently simulating realistic projections for a realistic population of phantoms in the context of MPS imaging. The new phantom population and realistic database of simulated projections will be useful in performing mathematical and human observer studies to evaluate various acquisition and processing methods such as optimizing the energy window width, investigating the effect of energy resolution on image quality and evaluating compensation methods for degrading factors such as crosstalk in the context of single and dual isotope MPS.

Acoustic simulation in architecture with parallel algorithm

NASA Astrophysics Data System (ADS)

Li, Xiaohong; Zhang, Xinrong; Li, Dan

2004-03-01

In allusion to complexity of architecture environment and Real-time simulation of architecture acoustics, a parallel radiosity algorithm was developed. The distribution of sound energy in scene is solved with this method. And then the impulse response between sources and receivers at frequency segment, which are calculated with multi-process, are combined into whole frequency response. The numerical experiment shows that parallel arithmetic can improve the acoustic simulating efficiency of complex scene.

Discrete Dislocation Dynamics Simulations of Twin Size-Effects in Magnesium

DTIC Science & Technology

2015-01-01

deformation induced softening. Over the past two decades, discrete dislocation dynamics ( DDD ) has been one of the most efficient methods to capture...14] and intermittent behavior [15] of the FCC and BCC materials. More recently, DDD simulations of Mg investigated a number of important effects...plays an important and sometimes dominant role in the mechanical behavior of both single crystals and polycrystals. As a result, such DDD simulations

A numerical study on combustion process in a small compression ignition engine run dual-fuel mode (diesel-biogas)

NASA Astrophysics Data System (ADS)

Ambarita, H.; Widodo, T. I.; Nasution, D. M.

2017-01-01

In order to reduce the consumption of fossil fuel of a compression ignition (CI) engines which is usually used in transportation and heavy machineries, it can be operated in dual-fuel mode (diesel-biogas). However, the literature reviews show that the thermal efficiency is lower due to incomplete combustion process. In order to increase the efficiency, the combustion process in the combustion chamber need to be explored. Here, a commercial CFD code is used to explore the combustion process of a small CI engine run on dual fuel mode (diesel-biogas). The turbulent governing equations are solved based on finite volume method. A simulation of compression and expansions strokes at an engine speed and load of 1000 rpm and 2500W, respectively has been carried out. The pressure and temperature distributions and streamlines are plotted. The simulation results show that at engine power of 732.27 Watt the thermal efficiency is 9.05%. The experiment and simulation results show a good agreement. The method developed in this study can be used to investigate the combustion process of CI engine run on dual-fuel mode.

Efficient Training of Supervised Spiking Neural Network via Accurate Synaptic-Efficiency Adjustment Method.

PubMed

Xie, Xiurui; Qu, Hong; Yi, Zhang; Kurths, Jurgen

2017-06-01

The spiking neural network (SNN) is the third generation of neural networks and performs remarkably well in cognitive tasks, such as pattern recognition. The temporal neural encode mechanism found in biological hippocampus enables SNN to possess more powerful computation capability than networks with other encoding schemes. However, this temporal encoding approach requires neurons to process information serially on time, which reduces learning efficiency significantly. To keep the powerful computation capability of the temporal encoding mechanism and to overcome its low efficiency in the training of SNNs, a new training algorithm, the accurate synaptic-efficiency adjustment method is proposed in this paper. Inspired by the selective attention mechanism of the primate visual system, our algorithm selects only the target spike time as attention areas, and ignores voltage states of the untarget ones, resulting in a significant reduction of training time. Besides, our algorithm employs a cost function based on the voltage difference between the potential of the output neuron and the firing threshold of the SNN, instead of the traditional precise firing time distance. A normalized spike-timing-dependent-plasticity learning window is applied to assigning this error to different synapses for instructing their training. Comprehensive simulations are conducted to investigate the learning properties of our algorithm, with input neurons emitting both single spike and multiple spikes. Simulation results indicate that our algorithm possesses higher learning performance than the existing other methods and achieves the state-of-the-art efficiency in the training of SNN.

Quasi-optical simulation of the electron cyclotron plasma heating in a mirror magnetic trap

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

Shalashov, A. G., E-mail: ags@appl.sci-nnov.ru; Balakin, A. A.; Khusainov, T. A.

The resonance microwave plasma heating in a large-scale open magnetic trap is simulated taking into account all the basic wave effects during the propagation of short-wavelength wave beams (diffraction, dispersion, and aberration) within the framework of the consistent quasi-optical approximation of Maxwell’s equations. The quasi-optical method is generalized to the case of inhomogeneous media with absorption dispersion, a new form of the quasi-optical equation is obtained, the efficient method for numerical integration is found, and simulation results are verified on the GDT facility (Novosibirsk).

Monte Carlo errors with less errors

NASA Astrophysics Data System (ADS)

Wolff, Ulli; Alpha Collaboration

2004-01-01

We explain in detail how to estimate mean values and assess statistical errors for arbitrary functions of elementary observables in Monte Carlo simulations. The method is to estimate and sum the relevant autocorrelation functions, which is argued to produce more certain error estimates than binning techniques and hence to help toward a better exploitation of expensive simulations. An effective integrated autocorrelation time is computed which is suitable to benchmark efficiencies of simulation algorithms with regard to specific observables of interest. A Matlab code is offered for download that implements the method. It can also combine independent runs (replica) allowing to judge their consistency.

Testing flight software on the ground: Introducing the hardware-in-the-loop simulation method to the Alpha Magnetic Spectrometer on the International Space Station

NASA Astrophysics Data System (ADS)

Sun, Wenhao; Cai, Xudong; Meng, Qiao

2016-04-01

Complex automatic protection functions are being added to the onboard software of the Alpha Magnetic Spectrometer. A hardware-in-the-loop simulation method has been introduced to overcome the difficulties of ground testing that are brought by hardware and environmental limitations. We invented a time-saving approach by reusing the flight data as the data source of the simulation system instead of mathematical models. This is easy to implement and it works efficiently. This paper presents the system framework, implementation details and some application examples.

Significant impacts of irrigation water sources and methods on modeling irrigation effects in the ACME Land Model

DOE PAGES

Leng, Guoyong; Leung, L. Ruby; Huang, Maoyi

2017-06-20

An irrigation module that considers both irrigation water sources and irrigation methods has been incorporated into the ACME Land Model (ALM). Global numerical experiments were conducted to evaluate the impacts of irrigation water sources and irrigation methods on the simulated irrigation effects. All simulations shared the same irrigation soil moisture target constrained by a global census dataset of irrigation amounts. Irrigation has large impacts on terrestrial water balances especially in regions with extensive irrigation. Such effects depend on the irrigation water sources: surface-water-fed irrigation leads to decreases in runoff and water table depth, while groundwater-fed irrigation increases water table depth,more » with positive or negative effects on runoff depending on the pumping intensity. Irrigation effects also depend significantly on the irrigation methods. Flood irrigation applies water in large volumes within short durations, resulting in much larger impacts on runoff and water table depth than drip and sprinkler irrigations. Differentiating the irrigation water sources and methods is important not only for representing the distinct pathways of how irrigation influences the terrestrial water balances, but also for estimating irrigation water use efficiency. Specifically, groundwater pumping has lower irrigation water use efficiency due to enhanced recharge rates. Different irrigation methods also affect water use efficiency, with drip irrigation the most efficient followed by sprinkler and flood irrigation. Furthermore, our results highlight the importance of explicitly accounting for irrigation sources and irrigation methods, which are the least understood and constrained aspects in modeling irrigation water demand, water scarcity and irrigation effects in Earth System Models.« less

Significant impacts of irrigation water sources and methods on modeling irrigation effects in the ACME Land Model

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

Leng, Guoyong; Leung, L. Ruby; Huang, Maoyi

An irrigation module that considers both irrigation water sources and irrigation methods has been incorporated into the ACME Land Model (ALM). Global numerical experiments were conducted to evaluate the impacts of irrigation water sources and irrigation methods on the simulated irrigation effects. All simulations shared the same irrigation soil moisture target constrained by a global census dataset of irrigation amounts. Irrigation has large impacts on terrestrial water balances especially in regions with extensive irrigation. Such effects depend on the irrigation water sources: surface-water-fed irrigation leads to decreases in runoff and water table depth, while groundwater-fed irrigation increases water table depth,more » with positive or negative effects on runoff depending on the pumping intensity. Irrigation effects also depend significantly on the irrigation methods. Flood irrigation applies water in large volumes within short durations, resulting in much larger impacts on runoff and water table depth than drip and sprinkler irrigations. Differentiating the irrigation water sources and methods is important not only for representing the distinct pathways of how irrigation influences the terrestrial water balances, but also for estimating irrigation water use efficiency. Specifically, groundwater pumping has lower irrigation water use efficiency due to enhanced recharge rates. Different irrigation methods also affect water use efficiency, with drip irrigation the most efficient followed by sprinkler and flood irrigation. Furthermore, our results highlight the importance of explicitly accounting for irrigation sources and irrigation methods, which are the least understood and constrained aspects in modeling irrigation water demand, water scarcity and irrigation effects in Earth System Models.« less

Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes

PubMed Central

Hu, Hao; Yang, Weitao

2013-01-01

Determining the free energies and mechanisms of chemical reactions in solution and enzymes is a major challenge. For such complex reaction processes, combined quantum mechanics/molecular mechanics (QM/MM) method is the most effective simulation method to provide an accurate and efficient theoretical description of the molecular system. The computational costs of ab initio QM methods, however, have limited the application of ab initio QM/MM methods. Recent advances in ab initio QM/MM methods allowed the accurate simulation of the free energies for reactions in solution and in enzymes and thus paved the way for broader application of the ab initio QM/MM methods. We review here the theoretical developments and applications of the ab initio QM/MM methods, focusing on the determination of reaction path and the free energies of the reaction processes in solution and enzymes. PMID:24146439

Read margin analysis of crossbar arrays using the cell-variability-aware simulation method

NASA Astrophysics Data System (ADS)

Sun, Wookyung; Choi, Sujin; Shin, Hyungsoon

2018-02-01

This paper proposes a new concept of read margin analysis of crossbar arrays using cell-variability-aware simulation. The size of the crossbar array should be considered to predict the read margin characteristic of the crossbar array because the read margin depends on the number of word lines and bit lines. However, an excessively high-CPU time is required to simulate large arrays using a commercial circuit simulator. A variability-aware MATLAB simulator that considers independent variability sources is developed to analyze the characteristics of the read margin according to the array size. The developed MATLAB simulator provides an effective method for reducing the simulation time while maintaining the accuracy of the read margin estimation in the crossbar array. The simulation is also highly efficient in analyzing the characteristic of the crossbar memory array considering the statistical variations in the cell characteristics.

Nonlinear vs. linear biasing in Trp-cage folding simulations

NASA Astrophysics Data System (ADS)

Spiwok, Vojtěch; Oborský, Pavel; Pazúriková, Jana; Křenek, Aleš; Králová, Blanka

2015-03-01

Biased simulations have great potential for the study of slow processes, including protein folding. Atomic motions in molecules are nonlinear, which suggests that simulations with enhanced sampling of collective motions traced by nonlinear dimensionality reduction methods may perform better than linear ones. In this study, we compare an unbiased folding simulation of the Trp-cage miniprotein with metadynamics simulations using both linear (principle component analysis) and nonlinear (Isomap) low dimensional embeddings as collective variables. Folding of the mini-protein was successfully simulated in 200 ns simulation with linear biasing and non-linear motion biasing. The folded state was correctly predicted as the free energy minimum in both simulations. We found that the advantage of linear motion biasing is that it can sample a larger conformational space, whereas the advantage of nonlinear motion biasing lies in slightly better resolution of the resulting free energy surface. In terms of sampling efficiency, both methods are comparable.

Nonlinear vs. linear biasing in Trp-cage folding simulations.

PubMed

Spiwok, Vojtěch; Oborský, Pavel; Pazúriková, Jana; Křenek, Aleš; Králová, Blanka

2015-03-21

Biased simulations have great potential for the study of slow processes, including protein folding. Atomic motions in molecules are nonlinear, which suggests that simulations with enhanced sampling of collective motions traced by nonlinear dimensionality reduction methods may perform better than linear ones. In this study, we compare an unbiased folding simulation of the Trp-cage miniprotein with metadynamics simulations using both linear (principle component analysis) and nonlinear (Isomap) low dimensional embeddings as collective variables. Folding of the mini-protein was successfully simulated in 200 ns simulation with linear biasing and non-linear motion biasing. The folded state was correctly predicted as the free energy minimum in both simulations. We found that the advantage of linear motion biasing is that it can sample a larger conformational space, whereas the advantage of nonlinear motion biasing lies in slightly better resolution of the resulting free energy surface. In terms of sampling efficiency, both methods are comparable.

Recent Developments and Applications of the MMPBSA Method

PubMed Central

Wang, Changhao; Greene, D'Artagnan; Xiao, Li; Qi, Ruxi; Luo, Ray

2018-01-01

The Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) approach has been widely applied as an efficient and reliable free energy simulation method to model molecular recognition, such as for protein-ligand binding interactions. In this review, we focus on recent developments and applications of the MMPBSA method. The methodology review covers solvation terms, the entropy term, extensions to membrane proteins and high-speed screening, and new automation toolkits. Recent applications in various important biomedical and chemical fields are also reviewed. We conclude with a few future directions aimed at making MMPBSA a more robust and efficient method. PMID:29367919

Novel scheme to compute chemical potentials of chain molecules on a lattice

NASA Astrophysics Data System (ADS)

Mooij, G. C. A. M.; Frenkel, D.

We present a novel method that allows efficient computation of the total number of allowed conformations of a chain molecule in a dense phase. Using this method, it is possible to estimate the chemical potential of such a chain molecule. We have tested the present method in simulations of a two-dimensional monolayer of chain molecules on a lattice (Whittington-Chapman model) and compared it with existing schemes to compute the chemical potential. We find that the present approach is two to three orders of magnitude faster than the most efficient of the existing methods.

Efficient propagation of the hierarchical equations of motion using the matrix product state method

NASA Astrophysics Data System (ADS)

Shi, Qiang; Xu, Yang; Yan, Yaming; Xu, Meng

2018-05-01

We apply the matrix product state (MPS) method to propagate the hierarchical equations of motion (HEOM). It is shown that the MPS approximation works well in different type of problems, including boson and fermion baths. The MPS method based on the time-dependent variational principle is also found to be applicable to HEOM with over one thousand effective modes. Combining the flexibility of the HEOM in defining the effective modes and the efficiency of the MPS method thus may provide a promising tool in simulating quantum dynamics in condensed phases.

Classic maximum entropy recovery of the average joint distribution of apparent FRET efficiency and fluorescence photons for single-molecule burst measurements.

PubMed

DeVore, Matthew S; Gull, Stephen F; Johnson, Carey K

2012-04-05

We describe a method for analysis of single-molecule Förster resonance energy transfer (FRET) burst measurements using classic maximum entropy. Classic maximum entropy determines the Bayesian inference for the joint probability describing the total fluorescence photons and the apparent FRET efficiency. The method was tested with simulated data and then with DNA labeled with fluorescent dyes. The most probable joint distribution can be marginalized to obtain both the overall distribution of fluorescence photons and the apparent FRET efficiency distribution. This method proves to be ideal for determining the distance distribution of FRET-labeled biomolecules, and it successfully predicts the shape of the recovered distributions.

Network Modeling and Energy-Efficiency Optimization for Advanced Machine-to-Machine Sensor Networks

PubMed Central

Jung, Sungmo; Kim, Jong Hyun; Kim, Seoksoo

2012-01-01

Wireless machine-to-machine sensor networks with multiple radio interfaces are expected to have several advantages, including high spatial scalability, low event detection latency, and low energy consumption. Here, we propose a network model design method involving network approximation and an optimized multi-tiered clustering algorithm that maximizes node lifespan by minimizing energy consumption in a non-uniformly distributed network. Simulation results show that the cluster scales and network parameters determined with the proposed method facilitate a more efficient performance compared to existing methods. PMID:23202190

Importance of Vibronic Effects in the UV-Vis Spectrum of the 7,7,8,8-Tetracyanoquinodimethane Anion.

PubMed

Tapavicza, Enrico; Furche, Filipp; Sundholm, Dage

2016-10-11

We present a computational method for simulating vibronic absorption spectra in the ultraviolet-visible (UV-vis) range and apply it to the 7,7,8,8-tetracyanoquinodimethane anion (TCNQ - ), which has been used as a ligand in black absorbers. Gaussian broadening of vertical electronic excitation energies of TCNQ - from linear-response time-dependent density functional theory produces only one band, which is qualitatively incorrect. Thus, the harmonic vibrational modes of the two lowest doublet states were computed, and the vibronic UV-vis spectrum was simulated using the displaced harmonic oscillator approximation, the frequency-shifted harmonic oscillator approximation, and the full Duschinsky formalism. An efficient real-time generating function method was implemented to avoid the exponential complexity of conventional Franck-Condon approaches to vibronic spectra. The obtained UV-vis spectra for TCNQ - agree well with experiment; the Duschinsky rotation is found to have only a minor effect on the spectrum. Born-Oppenheimer molecular dynamics simulations combined with calculations of the electronic excitation energies for a large number of molecular structures were also used for simulating the UV-vis spectrum. The Born-Oppenheimer molecular dynamics simulations yield a broadening of the energetically lowest peak in the absorption spectrum, but additional vibrational bands present in the experimental and simulated quantum harmonic oscillator spectra are not observed in the molecular dynamics simulations. Our results underline the importance of vibronic effects for the UV-vis spectrum of TCNQ - , and they establish an efficient method for obtaining vibronic spectra using a combination of linear-response time-dependent density functional theory and a real-time generating function approach.

GPU-based efficient realistic techniques for bleeding and smoke generation in surgical simulators.

PubMed

Halic, Tansel; Sankaranarayanan, Ganesh; De, Suvranu

2010-12-01

In actual surgery, smoke and bleeding due to cauterization processes provide important visual cues to the surgeon, which have been proposed as factors in surgical skill assessment. While several virtual reality (VR)-based surgical simulators have incorporated the effects of bleeding and smoke generation, they are not realistic due to the requirement of real-time performance. To be interactive, visual update must be performed at at least 30 Hz and haptic (touch) information must be refreshed at 1 kHz. Simulation of smoke and bleeding is, therefore, either ignored or simulated using highly simplified techniques, since other computationally intensive processes compete for the available Central Processing Unit (CPU) resources. In this study we developed a novel low-cost method to generate realistic bleeding and smoke in VR-based surgical simulators, which outsources the computations to the graphical processing unit (GPU), thus freeing up the CPU for other time-critical tasks. This method is independent of the complexity of the organ models in the virtual environment. User studies were performed using 20 subjects to determine the visual quality of the simulations compared to real surgical videos. The smoke and bleeding simulation were implemented as part of a laparoscopic adjustable gastric banding (LAGB) simulator. For the bleeding simulation, the original implementation using the shader did not incur noticeable overhead. However, for smoke generation, an input/output (I/O) bottleneck was observed and two different methods were developed to overcome this limitation. Based on our benchmark results, a buffered approach performed better than a pipelined approach and could support up to 15 video streams in real time. Human subject studies showed that the visual realism of the simulations were as good as in real surgery (median rating of 4 on a 5-point Likert scale). Based on the performance results and subject study, both bleeding and smoke simulations were concluded to be efficient, highly realistic and well suited to VR-based surgical simulators. Copyright © 2010 John Wiley & Sons, Ltd.

An efficient probe of the cosmological CPT violation

NASA Astrophysics Data System (ADS)

Zhao, Gong-Bo; Wang, Yuting; Xia, Jun-Qing; Li, Mingzhe; Zhang, Xinmin

2015-07-01

We develop an efficient method based on the linear regression algorithm to probe the cosmological CPT violation using the CMB polarisation data. We validate this method using simulated CMB data and apply it to recent CMB observations. We find that a combined data sample of BICEP1 and BOOMERanG 2003 favours a nonzero isotropic rotation angle at 2.3σ confidence level, i.e., bar alpha=-3.3o±1.4o (68% CL) with systematics included.

Loading relativistic Maxwell distributions in particle simulations

NASA Astrophysics Data System (ADS)

Zenitani, S.

2015-12-01

In order to study energetic plasma phenomena by using particle-in-cell (PIC) and Monte-Carlo simulations, we need to deal with relativistic velocity distributions in these simulations. However, numerical algorithms to deal with relativistic distributions are not well known. In this contribution, we overview basic algorithms to load relativistic Maxwell distributions in PIC and Monte-Carlo simulations. For stationary relativistic Maxwellian, the inverse transform method and the Sobol algorithm are reviewed. To boost particles to obtain relativistic shifted-Maxwellian, two rejection methods are newly proposed in a physically transparent manner. Their acceptance efficiencies are 􏰅50% for generic cases and 100% for symmetric distributions. They can be combined with arbitrary base algorithms.

Seismic data enhancement and regularization using finite offset Common Diffraction Surface (CDS) stack

NASA Astrophysics Data System (ADS)

Garabito, German; Cruz, João Carlos Ribeiro; Oliva, Pedro Andrés Chira; Söllner, Walter

2017-01-01

The Common Reflection Surface stack is a robust method for simulating zero-offset and common-offset sections with high accuracy from multi-coverage seismic data. For simulating common-offset sections, the Common-Reflection-Surface stack method uses a hyperbolic traveltime approximation that depends on five kinematic parameters for each selected sample point of the common-offset section to be simulated. The main challenge of this method is to find a computationally efficient data-driven optimization strategy for accurately determining the five kinematic stacking parameters on which each sample of the stacked common-offset section depends. Several authors have applied multi-step strategies to obtain the optimal parameters by combining different pre-stack data configurations. Recently, other authors used one-step data-driven strategies based on a global optimization for estimating simultaneously the five parameters from multi-midpoint and multi-offset gathers. In order to increase the computational efficiency of the global optimization process, we use in this paper a reduced form of the Common-Reflection-Surface traveltime approximation that depends on only four parameters, the so-called Common Diffraction Surface traveltime approximation. By analyzing the convergence of both objective functions and the data enhancement effect after applying the two traveltime approximations to the Marmousi synthetic dataset and a real land dataset, we conclude that the Common-Diffraction-Surface approximation is more efficient within certain aperture limits and preserves at the same time a high image accuracy. The preserved image quality is also observed in a direct comparison after applying both approximations for simulating common-offset sections on noisy pre-stack data.

Efficiency of perfectly matched layers for seismic wave modeling in second-order viscoelastic equations

NASA Astrophysics Data System (ADS)

Ping, Ping; Zhang, Yu; Xu, Yixian; Chu, Risheng

2016-12-01

In order to improve the perfectly matched layer (PML) efficiency in viscoelastic media, we first propose a split multi-axial PML (M-PML) and an unsplit convolutional PML (C-PML) in the second-order viscoelastic wave equations with the displacement as the only unknown. The advantage of these formulations is that it is easy and efficient to revise the existing codes of the second-order spectral element method (SEM) or finite-element method (FEM) with absorbing boundaries in a uniform equation, as well as more economical than the auxiliary differential equations PML. Three models which are easily suffered from late time instabilities are considered to validate our approaches. Through comparison the M-PML with C-PML efficiency of absorption and stability for long time simulation, it can be concluded that: (1) for an isotropic viscoelastic medium with high Poisson's ratio, the C-PML will be a sufficient choice for long time simulation because of its weak reflections and superior stability; (2) unlike the M-PML with high-order damping profile, the M-PML with second-order damping profile loses its stability in long time simulation for an isotropic viscoelastic medium; (3) in an anisotropic viscoelastic medium, the C-PML suffers from instabilities, while the M-PML with second-order damping profile can be a better choice for its superior stability and more acceptable weak reflections than the M-PML with high-order damping profile. The comparative analysis of the developed methods offers meaningful significance for long time seismic wave modeling in second-order viscoelastic wave equations.

Fast Multipole Methods for Three-Dimensional N-body Problems

NASA Technical Reports Server (NTRS)

Koumoutsakos, P.

1995-01-01

We are developing computational tools for the simulations of three-dimensional flows past bodies undergoing arbitrary motions. High resolution viscous vortex methods have been developed that allow for extended simulations of two-dimensional configurations such as vortex generators. Our objective is to extend this methodology to three dimensions and develop a robust computational scheme for the simulation of such flows. A fundamental issue in the use of vortex methods is the ability of employing efficiently large numbers of computational elements to resolve the large range of scales that exist in complex flows. The traditional cost of the method scales as Omicron (N(sup 2)) as the N computational elements/particles induce velocities at each other, making the method unacceptable for simulations involving more than a few tens of thousands of particles. In the last decade fast methods have been developed that have operation counts of Omicron (N log N) or Omicron (N) (referred to as BH and GR respectively) depending on the details of the algorithm. These methods are based on the observation that the effect of a cluster of particles at a certain distance may be approximated by a finite series expansion. In order to exploit this observation we need to decompose the element population spatially into clusters of particles and build a hierarchy of clusters (a tree data structure) - smaller neighboring clusters combine to form a cluster of the next size up in the hierarchy and so on. This hierarchy of clusters allows one to determine efficiently when the approximation is valid. This algorithm is an N-body solver that appears in many fields of engineering and science. Some examples of its diverse use are in astrophysics, molecular dynamics, micro-magnetics, boundary element simulations of electromagnetic problems, and computer animation. More recently these N-body solvers have been implemented and applied in simulations involving vortex methods. Koumoutsakos and Leonard (1995) implemented the GR scheme in two dimensions for vector computer architectures allowing for simulations of bluff body flows using millions of particles. Winckelmans presented three-dimensional, viscous simulations of interacting vortex rings, using vortons and an implementation of a BH scheme for parallel computer architectures. Bhatt presented a vortex filament method to perform inviscid vortex ring interactions, with an alternative implementation of a BH scheme for a Connection Machine parallel computer architecture.

Weighted Global Artificial Bee Colony Algorithm Makes Gas Sensor Deployment Efficient

PubMed Central

Jiang, Ye; He, Ziqing; Li, Yanhai; Xu, Zhengyi; Wei, Jianming

2016-01-01

This paper proposes an improved artificial bee colony algorithm named Weighted Global ABC (WGABC) algorithm, which is designed to improve the convergence speed in the search stage of solution search equation. The new method not only considers the effect of global factors on the convergence speed in the search phase, but also provides the expression of global factor weights. Experiment on benchmark functions proved that the algorithm can improve the convergence speed greatly. We arrive at the gas diffusion concentration based on the theory of CFD and then simulate the gas diffusion model with the influence of buildings based on the algorithm. Simulation verified the effectiveness of the WGABC algorithm in improving the convergence speed in optimal deployment scheme of gas sensors. Finally, it is verified that the optimal deployment method based on WGABC algorithm can improve the monitoring efficiency of sensors greatly as compared with the conventional deployment methods. PMID:27322262

Hybrid daylight/light-emitting diode illumination system for indoor lighting.

PubMed

Ge, Aiming; Qiu, Peng; Cai, Jinlin; Wang, Wei; Wang, Junwei

2014-03-20

A hybrid illumination method using both daylight and light-emitting diodes (LEDs) for indoor lighting is presented in this study. The daylight can be introduced into the indoor space by a panel-integration system. The daylight part and LEDs are combined within a specific luminaire that can provide uniform illumination. The LEDs can be turned on and dimmed through closed-loop control when the daylight illuminance is inadequate. We simulated the illumination and calculated the indoor lighting efficiency of our hybrid daylight and LED lighting system, and compared this with that of LED and fluorescent lighting systems. Simulation results show that the efficiency of the hybrid daylight/LED illumination method is better than that of LED and traditional lighting systems, under the same lighting conditions and lighting time; the method has hybrid lighting average energy savings of T5 66.28%, and that of the LEDs is 41.62%.

PRELIMINARY COUPLING OF THE MONTE CARLO CODE OPENMC AND THE MULTIPHYSICS OBJECT-ORIENTED SIMULATION ENVIRONMENT (MOOSE) FOR ANALYZING DOPPLER FEEDBACK IN MONTE CARLO SIMULATIONS

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

Matthew Ellis; Derek Gaston; Benoit Forget

In recent years the use of Monte Carlo methods for modeling reactors has become feasible due to the increasing availability of massively parallel computer systems. One of the primary challenges yet to be fully resolved, however, is the efficient and accurate inclusion of multiphysics feedback in Monte Carlo simulations. The research in this paper presents a preliminary coupling of the open source Monte Carlo code OpenMC with the open source Multiphysics Object-Oriented Simulation Environment (MOOSE). The coupling of OpenMC and MOOSE will be used to investigate efficient and accurate numerical methods needed to include multiphysics feedback in Monte Carlo codes.more » An investigation into the sensitivity of Doppler feedback to fuel temperature approximations using a two dimensional 17x17 PWR fuel assembly is presented in this paper. The results show a functioning multiphysics coupling between OpenMC and MOOSE. The coupling utilizes Functional Expansion Tallies to accurately and efficiently transfer pin power distributions tallied in OpenMC to unstructured finite element meshes used in MOOSE. The two dimensional PWR fuel assembly case also demonstrates that for a simplified model the pin-by-pin doppler feedback can be adequately replicated by scaling a representative pin based on pin relative powers.« less

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.

An efficient distribution method for nonlinear transport problems in stochastic porous media

NASA Astrophysics Data System (ADS)

Ibrahima, F.; Tchelepi, H.; Meyer, D. W.

2015-12-01

Because geophysical data are inexorably sparse and incomplete, stochastic treatments of simulated responses are convenient to explore possible scenarios and assess risks in subsurface problems. In particular, understanding how uncertainties propagate in porous media with nonlinear two-phase flow is essential, yet challenging, in reservoir simulation and hydrology. We give a computationally efficient and numerically accurate method to estimate the one-point probability density (PDF) and cumulative distribution functions (CDF) of the water saturation for the stochastic Buckley-Leverett problem when the probability distributions of the permeability and porosity fields are available. The method draws inspiration from the streamline approach and expresses the distributions of interest essentially in terms of an analytically derived mapping and the distribution of the time of flight. In a large class of applications the latter can be estimated at low computational costs (even via conventional Monte Carlo). Once the water saturation distribution is determined, any one-point statistics thereof can be obtained, especially its average and standard deviation. Moreover, rarely available in other approaches, yet crucial information such as the probability of rare events and saturation quantiles (e.g. P10, P50 and P90) can be derived from the method. We provide various examples and comparisons with Monte Carlo simulations to illustrate the performance of the method.

Multi-hump potentials for efficient wave absorption in the numerical solution of the time-dependent Schrödinger equation

NASA Astrophysics Data System (ADS)

Silaev, A. A.; Romanov, A. A.; Vvedenskii, N. V.

2018-03-01

In the numerical solution of the time-dependent Schrödinger equation by grid methods, an important problem is the reflection and wrap-around of the wave packets at the grid boundaries. Non-optimal absorption of the wave function leads to possible large artifacts in the results of numerical simulations. We propose a new method for the construction of the complex absorbing potentials for wave suppression at the grid boundaries. The method is based on the use of the multi-hump imaginary potential which contains a sequence of smooth and symmetric humps whose widths and amplitudes are optimized for wave absorption in different spectral intervals. We show that this can ensure a high efficiency of absorption in a wide range of de Broglie wavelengths, which includes wavelengths comparable to the width of the absorbing layer. Therefore, this method can be used for high-precision simulations of various phenomena where strong spreading of the wave function takes place, including the phenomena accompanying the interaction of strong fields with atoms and molecules. The efficiency of the proposed method is demonstrated in the calculation of the spectrum of high-order harmonics generated during the interaction of hydrogen atoms with an intense infrared laser pulse.

A Hybrid of the Chemical Master Equation and the Gillespie Algorithm for Efficient Stochastic Simulations of Sub-Networks.

PubMed

Albert, Jaroslav

2016-01-01

Modeling stochastic behavior of chemical reaction networks is an important endeavor in many aspects of chemistry and systems biology. The chemical master equation (CME) and the Gillespie algorithm (GA) are the two most fundamental approaches to such modeling; however, each of them has its own limitations: the GA may require long computing times, while the CME may demand unrealistic memory storage capacity. We propose a method that combines the CME and the GA that allows one to simulate stochastically a part of a reaction network. First, a reaction network is divided into two parts. The first part is simulated via the GA, while the solution of the CME for the second part is fed into the GA in order to update its propensities. The advantage of this method is that it avoids the need to solve the CME or stochastically simulate the entire network, which makes it highly efficient. One of its drawbacks, however, is that most of the information about the second part of the network is lost in the process. Therefore, this method is most useful when only partial information about a reaction network is needed. We tested this method against the GA on two systems of interest in biology--the gene switch and the Griffith model of a genetic oscillator--and have shown it to be highly accurate. Comparing this method to four different stochastic algorithms revealed it to be at least an order of magnitude faster than the fastest among them.

Using Equation-Free Computation to Accelerate Network-Free Stochastic Simulation of Chemical Kinetics.

PubMed

Lin, Yen Ting; Chylek, Lily A; Lemons, Nathan W; Hlavacek, William S

2018-06-21

The chemical kinetics of many complex systems can be concisely represented by reaction rules, which can be used to generate reaction events via a kinetic Monte Carlo method that has been termed network-free simulation. Here, we demonstrate accelerated network-free simulation through a novel approach to equation-free computation. In this process, variables are introduced that approximately capture system state. Derivatives of these variables are estimated using short bursts of exact stochastic simulation and finite differencing. The variables are then projected forward in time via a numerical integration scheme, after which a new exact stochastic simulation is initialized and the whole process repeats. The projection step increases efficiency by bypassing the firing of numerous individual reaction events. As we show, the projected variables may be defined as populations of building blocks of chemical species. The maximal number of connected molecules included in these building blocks determines the degree of approximation. Equation-free acceleration of network-free simulation is found to be both accurate and efficient.

A simplified DEM-CFD approach for pebble bed reactor simulations

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

Li, Y.; Ji, W.

In pebble bed reactors (PBR's), the pebble flow and the coolant flow are coupled with each other through coolant-pebble interactions. Approaches with different fidelities have been proposed to simulate similar phenomena. Coupled Discrete Element Method-Computational Fluid Dynamics (DEM-CFD) approaches are widely studied and applied in these problems due to its good balance between efficiency and accuracy. In this work, based on the symmetry of the PBR geometry, a simplified 3D-DEM/2D-CFD approach is proposed to speed up the DEM-CFD simulation without significant loss of accuracy. Pebble flow is simulated by a full 3-D DEM, while the coolant flow field is calculatedmore » with a 2-D CFD simulation by averaging variables along the annular direction in the cylindrical geometry. Results show that this simplification can greatly enhance the efficiency for cylindrical core, which enables further inclusion of other physics such as thermal and neutronic effect in the multi-physics simulations for PBR's. (authors)« less

Numerical simulation of controlled directional solidification under microgravity conditions

NASA Astrophysics Data System (ADS)

Holl, S.; Roos, D.; Wein, J.

The computer-assisted simulation of solidification processes influenced by gravity has gained increased importance during the previous years regarding ground-based as well as microgravity research. Depending on the specific needs of the investigator, the simulation model ideally covers a broad spectrum of applications. These primarily include the optimization of furnace design in interaction with selected process parameters to meet the desired crystallization conditions. Different approaches concerning the complexity of the simulation models as well as their dedicated applications will be discussed in this paper. Special emphasis will be put on the potential of software tools to increase the scientific quality and cost-efficiency of microgravity experimentation. The results gained so far in the context of TEXUS, FSLP, D-1 and D-2 (preparatory program) experiments, highlighting their simulation-supported preparation and evaluation will be discussed. An outlook will then be given on the possibilities to enhance the efficiency of pre-industrial research in the Columbus era through the incorporation of suitable simulation methods and tools.

A high-order strong stability preserving Runge-Kutta method for three-dimensional full waveform modeling and inversion of anelastic models

NASA Astrophysics Data System (ADS)

Wang, N.; Shen, Y.; Yang, D.; Bao, X.; Li, J.; Zhang, W.

2017-12-01

Accurate and efficient forward modeling methods are important for high resolution full waveform inversion. Compared with the elastic case, solving anelastic wave equation requires more computational time, because of the need to compute additional material-independent anelastic functions. A numerical scheme with a large Courant-Friedrichs-Lewy (CFL) condition number enables us to use a large time step to simulate wave propagation, which improves computational efficiency. In this work, we apply the fourth-order strong stability preserving Runge-Kutta method with an optimal CFL coeffiecient to solve the anelastic wave equation. We use a fourth order DRP/opt MacCormack scheme for the spatial discretization, and we approximate the rheological behaviors of the Earth by using the generalized Maxwell body model. With a larger CFL condition number, we find that the computational efficient is significantly improved compared with the traditional fourth-order Runge-Kutta method. Then, we apply the scattering-integral method for calculating travel time and amplitude sensitivity kernels with respect to velocity and attenuation structures. For each source, we carry out one forward simulation and save the time-dependent strain tensor. For each station, we carry out three `backward' simulations for the three components and save the corresponding strain tensors. The sensitivity kernels at each point in the medium are the convolution of the two sets of the strain tensors. Finally, we show several synthetic tests to verify the effectiveness of the strong stability preserving Runge-Kutta method in generating accurate synthetics in full waveform modeling, and in generating accurate strain tensors for calculating sensitivity kernels at regional and global scales.

Design and modeling of an SJ infrared solar cell approaching upper limit of theoretical efficiency

NASA Astrophysics Data System (ADS)

Sahoo, G. S.; Mishra, G. P.

2018-01-01

Recent trends of photovoltaics account for the conversion efficiency limit making them more cost effective. To achieve this we have to leave the golden era of silicon cell and make a path towards III-V compound semiconductor groups to take advantages like bandgap engineering by alloying these compounds. In this work we have used a low bandgap GaSb material and designed a single junction (SJ) cell with a conversion efficiency of 32.98%. SILVACO ATLAS TCAD simulator has been used to simulate the proposed model using both Ray Tracing and Transfer Matrix Method (under 1 sun and 1000 sun of AM1.5G spectrum). A detailed analyses of photogeneration rate, spectral response, potential developed, external quantum efficiency (EQE), internal quantum efficiency (IQE), short-circuit current density (JSC), open-circuit voltage (VOC), fill factor (FF) and conversion efficiency (η) are discussed. The obtained results are compared with previously reported SJ solar cell reports.

Transition-Tempered Metadynamics Is a Promising Tool for Studying the Permeation of Drug-like Molecules through Membranes.

PubMed

Sun, Rui; Dama, James F; Tan, Jeffrey S; Rose, John P; Voth, Gregory A

2016-10-11

Metadynamics is an important enhanced sampling technique in molecular dynamics simulation to efficiently explore potential energy surfaces. The recently developed transition-tempered metadynamics (TTMetaD) has been proven to converge asymptotically without sacrificing exploration of the collective variable space in the early stages of simulations, unlike other convergent metadynamics (MetaD) methods. We have applied TTMetaD to study the permeation of drug-like molecules through a lipid bilayer to further investigate the usefulness of this method as applied to problems of relevance to medicinal chemistry. First, ethanol permeation through a lipid bilayer was studied to compare TTMetaD with nontempered metadynamics and well-tempered metadynamics. The bias energies computed from various metadynamics simulations were compared to the potential of mean force calculated from umbrella sampling. Though all of the MetaD simulations agree with one another asymptotically, TTMetaD is able to predict the most accurate and reliable estimate of the potential of mean force for permeation in the early stages of the simulations and is robust to the choice of required additional parameters. We also show that using multiple randomly initialized replicas allows convergence analysis and also provides an efficient means to converge the simulations in shorter wall times and, more unexpectedly, in shorter CPU times; splitting the CPU time between multiple replicas appears to lead to less overall error. After validating the method, we studied the permeation of a more complicated drug-like molecule, trimethoprim. Three sets of TTMetaD simulations with different choices of collective variables were carried out, and all converged within feasible simulation time. The minimum free energy paths showed that TTMetaD was able to predict almost identical permeation mechanisms in each case despite significantly different definitions of collective variables.

SU-E-T-58: A Novel Monte Carlo Photon Transport Simulation Scheme and Its Application in Cone Beam CT Projection Simulation

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

Xu, Y; Southern Medical University, Guangzhou; Tian, Z

Purpose: Monte Carlo (MC) simulation is an important tool to solve radiotherapy and medical imaging problems. Low computational efficiency hinders its wide applications. Conventionally, MC is performed in a particle-by -particle fashion. The lack of control on particle trajectory is a main cause of low efficiency in some applications. Take cone beam CT (CBCT) projection simulation as an example, significant amount of computations were wasted on transporting photons that do not reach the detector. To solve this problem, we propose an innovative MC simulation scheme with a path-by-path sampling method. Methods: Consider a photon path starting at the x-ray source.more » After going through a set of interactions, it ends at the detector. In the proposed scheme, we sampled an entire photon path each time. Metropolis-Hasting algorithm was employed to accept/reject a sampled path based on a calculated acceptance probability, in order to maintain correct relative probabilities among different paths, which are governed by photon transport physics. We developed a package gMMC on GPU with this new scheme implemented. The performance of gMMC was tested in a sample problem of CBCT projection simulation for a homogeneous object. The results were compared to those obtained using gMCDRR, a GPU-based MC tool with the conventional particle-by-particle simulation scheme. Results: Calculated scattered photon signals in gMMC agreed with those from gMCDRR with a relative difference of 3%. It took 3.1 hr. for gMCDRR to simulate 7.8e11 photons and 246.5 sec for gMMC to simulate 1.4e10 paths. Under this setting, both results attained the same ∼2% statistical uncertainty. Hence, a speed-up factor of ∼45.3 was achieved by this new path-by-path simulation scheme, where all the computations were spent on those photons contributing to the detector signal. Conclusion: We innovatively proposed a novel path-by-path simulation scheme that enabled a significant efficiency enhancement for MC particle transport simulations.« less

Determination of component volumes of lipid bilayers from simulations.

PubMed Central

Petrache, H I; Feller, S E; Nagle, J F

1997-01-01

An efficient method for extracting volumetric data from simulations is developed. The method is illustrated using a recent atomic-level molecular dynamics simulation of L alpha phase 1,2-dipalmitoyl-sn-glycero-3-phosphocholine bilayer. Results from this simulation are obtained for the volumes of water (VW), lipid (V1), chain methylenes (V2), chain terminal methyls (V3), and lipid headgroups (VH), including separate volumes for carboxyl (Vcoo), glyceryl (Vgl), phosphoryl (VPO4), and choline (Vchol) groups. The method assumes only that each group has the same average volume regardless of its location in the bilayer, and this assumption is then tested with the current simulation. The volumes obtained agree well with the values VW and VL that have been obtained directly from experiment, as well as with the volumes VH, V2, and V3 that require certain assumptions in addition to the experimental data. This method should help to support and refine some assumptions that are necessary when interpreting experimental data. Images FIGURE 4 PMID:9129826

Long-time dynamics through parallel trajectory splicing

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

Perez, Danny; Cubuk, Ekin D.; Waterland, Amos

2015-11-24

Simulating the atomistic evolution of materials over long time scales is a longstanding challenge, especially for complex systems where the distribution of barrier heights is very heterogeneous. Such systems are difficult to investigate using conventional long-time scale techniques, and the fact that they tend to remain trapped in small regions of configuration space for extended periods of time strongly limits the physical insights gained from short simulations. We introduce a novel simulation technique, Parallel Trajectory Splicing (ParSplice), that aims at addressing this problem through the timewise parallelization of long trajectories. The computational efficiency of ParSplice stems from a speculation strategymore » whereby predictions of the future evolution of the system are leveraged to increase the amount of work that can be concurrently performed at any one time, hence improving the scalability of the method. ParSplice is also able to accurately account for, and potentially reuse, a substantial fraction of the computational work invested in the simulation. We validate the method on a simple Ag surface system and demonstrate substantial increases in efficiency compared to previous methods. As a result, we then demonstrate the power of ParSplice through the study of topology changes in Ag 42Cu 13 core–shell nanoparticles.« less

Numerical simulation of sloshing with large deforming free surface by MPS-LES method

NASA Astrophysics Data System (ADS)

Pan, Xu-jie; Zhang, Huai-xin; Sun, Xue-yao

2012-12-01

Moving particle semi-implicit (MPS) method is a fully Lagrangian particle method which can easily solve problems with violent free surface. Although it has demonstrated its advantage in ocean engineering applications, it still has some defects to be improved. In this paper, MPS method is extended to the large eddy simulation (LES) by coupling with a sub-particle-scale (SPS) turbulence model. The SPS turbulence model turns into the Reynolds stress terms in the filtered momentum equation, and the Smagorinsky model is introduced to describe the Reynolds stress terms. Although MPS method has the advantage in the simulation of the free surface flow, a lot of non-free surface particles are treated as free surface particles in the original MPS model. In this paper, we use a new free surface tracing method and the key point is "neighbor particle". In this new method, the zone around each particle is divided into eight parts, and the particle will be treated as a free surface particle as long as there are no "neighbor particles" in any two parts of the zone. As the number density parameter judging method has a high efficiency for the free surface particles tracing, we combine it with the neighbor detected method. First, we select out the particles which may be mistreated with high probabilities by using the number density parameter judging method. And then we deal with these particles with the neighbor detected method. By doing this, the new mixed free surface tracing method can reduce the mistreatment problem efficiently. The serious pressure fluctuation is an obvious defect in MPS method, and therefore an area-time average technique is used in this paper to remove the pressure fluctuation with a quite good result. With these improvements, the modified MPS-LES method is applied to simulate liquid sloshing problems with large deforming free surface. Results show that the modified MPS-LES method can simulate the large deforming free surface easily. It can not only capture the large impact pressure accurately on rolling tank wall but also can generate all physical phenomena successfully. The good agreement between numerical and experimental results proves that the modified MPS-LES method is a good CFD methodology in free surface flow simulations.

Evaluation of Simulated Clinical Breast Exam Motion Patterns Using Marker-Less Video Tracking

PubMed Central

Azari, David P.; Pugh, Carla M.; Laufer, Shlomi; Kwan, Calvin; Chen, Chia-Hsiung; Yen, Thomas Y.; Hu, Yu Hen; Radwin, Robert G.

2016-01-01

Objective This study investigates using marker-less video tracking to evaluate hands-on clinical skills during simulated clinical breast examinations (CBEs). Background There are currently no standardized and widely accepted CBE screening techniques. Methods Experienced physicians attending a national conference conducted simulated CBEs presenting different pathologies with distinct tumorous lesions. Single hand exam motion was recorded and analyzed using marker-less video tracking. Four kinematic measures were developed to describe temporal (time pressing and time searching) and spatial (area covered and distance explored) patterns. Results Mean differences between time pressing, area covered, and distance explored varied across the simulated lesions. Exams were objectively categorized as either sporadic, localized, thorough, or efficient for both temporal and spatial categories based on spatiotemporal characteristics. The majority of trials were temporally or spatially thorough (78% and 91%), exhibiting proportionally greater time pressing and time searching (temporally thorough) and greater area probed with greater distance explored (spatially thorough). More efficient exams exhibited proportionally more time pressing with less time searching (temporally efficient) and greater area probed with less distance explored (spatially efficient). Just two (5.9 %) of the trials exhibited both high temporal and spatial efficiency. Conclusions Marker-less video tracking was used to discriminate different examination techniques and measure when an exam changes from general searching to specific probing. The majority of participants exhibited more thorough than efficient patterns. Application Marker-less video kinematic tracking may be useful for quantifying clinical skills for training and assessment. PMID:26546381

Full multi grid method for electric field computation in point-to-plane streamer discharge in air at atmospheric pressure

NASA Astrophysics Data System (ADS)

Kacem, S.; Eichwald, O.; Ducasse, O.; Renon, N.; Yousfi, M.; Charrada, K.

2012-01-01

Streamers dynamics are characterized by the fast propagation of ionized shock waves at the nanosecond scale under very sharp space charge variations. The streamer dynamics modelling needs the solution of charged particle transport equations coupled to the elliptic Poisson's equation. The latter has to be solved at each time step of the streamers evolution in order to follow the propagation of the resulting space charge electric field. In the present paper, a full multi grid (FMG) and a multi grid (MG) methods have been adapted to solve Poisson's equation for streamer discharge simulations between asymmetric electrodes. The validity of the FMG method for the computation of the potential field is first shown by performing direct comparisons with analytic solution of the Laplacian potential in the case of a point-to-plane geometry. The efficiency of the method is also compared with the classical successive over relaxation method (SOR) and MUltifrontal massively parallel solver (MUMPS). MG method is then applied in the case of the simulation of positive streamer propagation and its efficiency is evaluated from comparisons to SOR and MUMPS methods in the chosen point-to-plane configuration. Very good agreements are obtained between the three methods for all electro-hydrodynamics characteristics of the streamer during its propagation in the inter-electrode gap. However in the case of MG method, the computational time to solve the Poisson's equation is at least 2 times faster in our simulation conditions.

A simulation-based approach for solving assembly line balancing problem

NASA Astrophysics Data System (ADS)

Wu, Xiaoyu

2017-09-01

Assembly line balancing problem is directly related to the production efficiency, since the last century, the problem of assembly line balancing was discussed and still a lot of people are studying on this topic. In this paper, the problem of assembly line is studied by establishing the mathematical model and simulation. Firstly, the model of determing the smallest production beat under certain work station number is anysized. Based on this model, the exponential smoothing approach is applied to improve the the algorithm efficiency. After the above basic work, the gas stirling engine assembly line balancing problem is discussed as a case study. Both two algorithms are implemented using the Lingo programming environment and the simulation results demonstrate the validity of the new methods.

High speed finite element simulations on the graphics card

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

Huthwaite, P.; Lowe, M. J. S.

A software package is developed to perform explicit time domain finite element simulations of ultrasonic propagation on the graphical processing unit, using Nvidia’s CUDA. Of critical importance for this problem is the arrangement of nodes in memory, allowing data to be loaded efficiently and minimising communication between the independently executed blocks of threads. The initial stage of memory arrangement is partitioning the mesh; both a well established ‘greedy’ partitioner and a new, more efficient ‘aligned’ partitioner are investigated. A method is then developed to efficiently arrange the memory within each partition. The technique is compared to a commercial CPU equivalent,more » demonstrating an overall speedup of at least 100 for a non-destructive testing weld model.« less

A modified adaptive algorithm of dealing with the high chirp when chirped pulses propagating in optical fiber

NASA Astrophysics Data System (ADS)

Wu, Lianglong; Fu, Xiquan; Guo, Xing

2013-03-01

In this paper, we propose a modified adaptive algorithm (MAA) of dealing with the high chirp to efficiently simulate the propagation of chirped pulses along an optical fiber for the propagation distance shorter than the "temporal focal length". The basis of the MAA is that the chirp term of initial pulse is treated as the rapidly varying part by means of the idea of the slowly varying envelope approximation (SVEA). Numerical simulations show that the performance of the MAA is validated, and that the proposed method can decrease the number of sampling points by orders of magnitude. In addition, the computational efficiency of the MAA compared with the time-domain beam propagation method (BPM) can be enhanced with the increase of the chirp of initial pulse.

Multiscale Modeling and Uncertainty Quantification for Nuclear Fuel Performance

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

Estep, Donald; El-Azab, Anter; Pernice, Michael

2017-03-23

In this project, we will address the challenges associated with constructing high fidelity multiscale models of nuclear fuel performance. We (*) propose a novel approach for coupling mesoscale and macroscale models, (*) devise efficient numerical methods for simulating the coupled system, and (*) devise and analyze effective numerical approaches for error and uncertainty quantification for the coupled multiscale system. As an integral part of the project, we will carry out analysis of the effects of upscaling and downscaling, investigate efficient methods for stochastic sensitivity analysis of the individual macroscale and mesoscale models, and carry out a posteriori error analysis formore » computed results. We will pursue development and implementation of solutions in software used at Idaho National Laboratories on models of interest to the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program.« less

Computationally efficient method for optical simulation of solar cells and their applications

NASA Astrophysics Data System (ADS)

Semenikhin, I.; Zanuccoli, M.; Fiegna, C.; Vyurkov, V.; Sangiorgi, E.

2013-01-01

This paper presents two novel implementations of the Differential method to solve the Maxwell equations in nanostructured optoelectronic solid state devices. The first proposed implementation is based on an improved and computationally efficient T-matrix formulation that adopts multiple-precision arithmetic to tackle the numerical instability problem which arises due to evanescent modes. The second implementation adopts the iterative approach that allows to achieve low computational complexity O(N logN) or better. The proposed algorithms may work with structures with arbitrary spatial variation of the permittivity. The developed two-dimensional numerical simulator is applied to analyze the dependence of the absorption characteristics of a thin silicon slab on the morphology of the front interface and on the angle of incidence of the radiation with respect to the device surface.

Explicit symplectic algorithms based on generating functions for charged particle dynamics.

PubMed

Zhang, Ruili; Qin, Hong; Tang, Yifa; Liu, Jian; He, Yang; Xiao, Jianyuan

2016-07-01

Dynamics of a charged particle in the canonical coordinates is a Hamiltonian system, and the well-known symplectic algorithm has been regarded as the de facto method for numerical integration of Hamiltonian systems due to its long-term accuracy and fidelity. For long-term simulations with high efficiency, explicit symplectic algorithms are desirable. However, it is generally believed that explicit symplectic algorithms are only available for sum-separable Hamiltonians, and this restriction limits the application of explicit symplectic algorithms to charged particle dynamics. To overcome this difficulty, we combine the familiar sum-split method and a generating function method to construct second- and third-order explicit symplectic algorithms for dynamics of charged particle. The generating function method is designed to generate explicit symplectic algorithms for product-separable Hamiltonian with form of H(x,p)=p_{i}f(x) or H(x,p)=x_{i}g(p). Applied to the simulations of charged particle dynamics, the explicit symplectic algorithms based on generating functions demonstrate superiorities in conservation and efficiency.

Explicit symplectic algorithms based on generating functions for charged particle dynamics

NASA Astrophysics Data System (ADS)

Zhang, Ruili; Qin, Hong; Tang, Yifa; Liu, Jian; He, Yang; Xiao, Jianyuan

2016-07-01

Dynamics of a charged particle in the canonical coordinates is a Hamiltonian system, and the well-known symplectic algorithm has been regarded as the de facto method for numerical integration of Hamiltonian systems due to its long-term accuracy and fidelity. For long-term simulations with high efficiency, explicit symplectic algorithms are desirable. However, it is generally believed that explicit symplectic algorithms are only available for sum-separable Hamiltonians, and this restriction limits the application of explicit symplectic algorithms to charged particle dynamics. To overcome this difficulty, we combine the familiar sum-split method and a generating function method to construct second- and third-order explicit symplectic algorithms for dynamics of charged particle. The generating function method is designed to generate explicit symplectic algorithms for product-separable Hamiltonian with form of H (x ,p ) =pif (x ) or H (x ,p ) =xig (p ) . Applied to the simulations of charged particle dynamics, the explicit symplectic algorithms based on generating functions demonstrate superiorities in conservation and efficiency.

Efficient implicit LES method for the simulation of turbulent cavitating flows

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

Egerer, Christian P., E-mail: christian.egerer@aer.mw.tum.de; Schmidt, Steffen J.; Hickel, Stefan

2016-07-01

We present a numerical method for efficient large-eddy simulation of compressible liquid flows with cavitation based on an implicit subgrid-scale model. Phase change and subgrid-scale interface structures are modeled by a homogeneous mixture model that assumes local thermodynamic equilibrium. Unlike previous approaches, emphasis is placed on operating on a small stencil (at most four cells). The truncation error of the discretization is designed to function as a physically consistent subgrid-scale model for turbulence. We formulate a sensor functional that detects shock waves or pseudo-phase boundaries within the homogeneous mixture model for localizing numerical dissipation. In smooth regions of the flowmore » field, a formally non-dissipative central discretization scheme is used in combination with a regularization term to model the effect of unresolved subgrid scales. The new method is validated by computing standard single- and two-phase test-cases. Comparison of results for a turbulent cavitating mixing layer obtained with the new method demonstrates its suitability for the target applications.« less

Simulated breeding with QU-GENE graphical user interface.

PubMed

Hathorn, Adrian; Chapman, Scott; Dieters, Mark

2014-01-01

Comparing the efficiencies of breeding methods with field experiments is a costly, long-term process. QU-GENE is a highly flexible genetic and breeding simulation platform capable of simulating the performance of a range of different breeding strategies and for a continuum of genetic models ranging from simple to complex. In this chapter we describe some of the basic mechanics behind the QU-GENE user interface and give a simplified example of how it works.

[Actor as a simulated patient in medical education at the University of Pécs].

PubMed

Koppán, Ágnes; Eklicsné Lepenye, Katalin; Halász, Renáta; Sebők, Judit; Szemán, Eszter; Németh, Zsuzsanna; Rendeki, Szilárd

2017-07-01

Medical training in the 21st century faces simulation-based education as one of the challenges that efficiently contributes to clinical skills development while moderating the burden on the clinicians and patients alike. The University of Pécs, Medical School has launched a simulation program in the MediSkillsLab based on history taking with actors to improve patient interviewing communication skills. This new program was inspired by experiences gathered in previous medical language teaching and integrates the method of the "Standardized Patient Program". The method has been applied in America since the 1960s. This is the first time the program has been introduced in Hungary and implemented in an interdisciplinary design, where medical specialists, linguists, actor-patients and medical students collaborate to improve professional, language and communicative competence of the students. A course like this has its pivotal role in the medical training, and as a result more efficient and patient-oriented communication may take place at the clinical setting. Orv Hetil. 2017; 158(26): 1022-1027.

Monitoring of Batch Industrial Crystallization with Growth, Nucleation, and Agglomeration. Part 1: Modeling with Method of Characteristics.

PubMed

Porru, Marcella; Özkan, Leyla

2017-05-24

This paper develops a new simulation model for crystal size distribution dynamics in industrial batch crystallization. The work is motivated by the necessity of accurate prediction models for online monitoring purposes. The proposed numerical scheme is able to handle growth, nucleation, and agglomeration kinetics by means of the population balance equation and the method of characteristics. The former offers a detailed description of the solid phase evolution, while the latter provides an accurate and efficient numerical solution. In particular, the accuracy of the prediction of the agglomeration kinetics, which cannot be ignored in industrial crystallization, has been assessed by comparing it with solutions in the literature. The efficiency of the solution has been tested on a simulation of a seeded flash cooling batch process. Since the proposed numerical scheme can accurately simulate the system behavior more than hundred times faster than the batch duration, it is suitable for online applications such as process monitoring tools based on state estimators.

Data mining techniques for scientific computing: Application to asymptotic paraxial approximations to model ultrarelativistic particles

NASA Astrophysics Data System (ADS)

Assous, Franck; Chaskalovic, Joël

2011-06-01

We propose a new approach that consists in using data mining techniques for scientific computing. Indeed, data mining has proved to be efficient in other contexts which deal with huge data like in biology, medicine, marketing, advertising and communications. Our aim, here, is to deal with the important problem of the exploitation of the results produced by any numerical method. Indeed, more and more data are created today by numerical simulations. Thus, it seems necessary to look at efficient tools to analyze them. In this work, we focus our presentation to a test case dedicated to an asymptotic paraxial approximation to model ultrarelativistic particles. Our method directly deals with numerical results of simulations and try to understand what each order of the asymptotic expansion brings to the simulation results over what could be obtained by other lower-order or less accurate means. This new heuristic approach offers new potential applications to treat numerical solutions to mathematical models.

Modeling of the plasma extraction efficiency of an inductively coupled plasma-mass spectrometer interface using the direct simulation Monte Carlo method

NASA Astrophysics Data System (ADS)

Kivel, Niko; Potthast, Heiko-Dirk; Günther-Leopold, Ines; Vanhaecke, Frank; Günther, Detlef

The interface between the atmospheric pressure plasma ion source and the high vacuum mass spectrometer is a crucial part of an inductively coupled plasma-mass spectrometer. It influences the efficiency of the mass transfer into the mass spectrometer, it also contributes to the formation of interfering ions and to mass discrimination. This region was simulated using the Direct Simulation Monte Carlo method with respect to the formation of shock waves, mass transport and mass discrimination. The modeling results for shock waves and mass transport are in overall agreement with the literature. Insights into the effects and geometrical features causing mass discrimination could be gained. The overall observed collision based mass discrimination is lower than expected from measurements on real instruments, supporting the assumptions that inter-particle collisions play a minor role in this context published earlier. A full representation of the study, for two selected geometries, is given in form of a movie as supplementary data.

Monitoring of Batch Industrial Crystallization with Growth, Nucleation, and Agglomeration. Part 1: Modeling with Method of Characteristics

PubMed Central

2017-01-01

This paper develops a new simulation model for crystal size distribution dynamics in industrial batch crystallization. The work is motivated by the necessity of accurate prediction models for online monitoring purposes. The proposed numerical scheme is able to handle growth, nucleation, and agglomeration kinetics by means of the population balance equation and the method of characteristics. The former offers a detailed description of the solid phase evolution, while the latter provides an accurate and efficient numerical solution. In particular, the accuracy of the prediction of the agglomeration kinetics, which cannot be ignored in industrial crystallization, has been assessed by comparing it with solutions in the literature. The efficiency of the solution has been tested on a simulation of a seeded flash cooling batch process. Since the proposed numerical scheme can accurately simulate the system behavior more than hundred times faster than the batch duration, it is suitable for online applications such as process monitoring tools based on state estimators. PMID:28603342

Computationally Efficient Multiconfigurational Reactive Molecular Dynamics

PubMed Central

Yamashita, Takefumi; Peng, Yuxing; Knight, Chris; Voth, Gregory A.

2012-01-01

It is a computationally demanding task to explicitly simulate the electronic degrees of freedom in a system to observe the chemical transformations of interest, while at the same time sampling the time and length scales required to converge statistical properties and thus reduce artifacts due to initial conditions, finite-size effects, and limited sampling. One solution that significantly reduces the computational expense consists of molecular models in which effective interactions between particles govern the dynamics of the system. If the interaction potentials in these models are developed to reproduce calculated properties from electronic structure calculations and/or ab initio molecular dynamics simulations, then one can calculate accurate properties at a fraction of the computational cost. Multiconfigurational algorithms model the system as a linear combination of several chemical bonding topologies to simulate chemical reactions, also sometimes referred to as “multistate”. These algorithms typically utilize energy and force calculations already found in popular molecular dynamics software packages, thus facilitating their implementation without significant changes to the structure of the code. However, the evaluation of energies and forces for several bonding topologies per simulation step can lead to poor computational efficiency if redundancy is not efficiently removed, particularly with respect to the calculation of long-ranged Coulombic interactions. This paper presents accurate approximations (effective long-range interaction and resulting hybrid methods) and multiple-program parallelization strategies for the efficient calculation of electrostatic interactions in reactive molecular simulations. PMID:25100924

Numerical analysis of combustion characteristics of hybrid rocket motor with multi-section swirl injection

NASA Astrophysics Data System (ADS)

Li, Chengen; Cai, Guobiao; Tian, Hui

2016-06-01

This paper is aimed to analyse the combustion characteristics of hybrid rocket motor with multi-section swirl injection by simulating the combustion flow field. Numerical combustion flow field and combustion performance parameters are obtained through three-dimensional numerical simulations based on a steady numerical model proposed in this paper. The hybrid rocket motor adopts 98% hydrogen peroxide and polyethylene as the propellants. Multiple injection sections are set along the axis of the solid fuel grain, and the oxidizer enters the combustion chamber by means of tangential injection via the injector ports in the injection sections. Simulation results indicate that the combustion flow field structure of the hybrid rocket motor could be improved by multi-section swirl injection method. The transformation of the combustion flow field can greatly increase the fuel regression rate and the combustion efficiency. The average fuel regression rate of the motor with multi-section swirl injection is improved by 8.37 times compared with that of the motor with conventional head-end irrotational injection. The combustion efficiency is increased to 95.73%. Besides, the simulation results also indicate that (1) the additional injection sections can increase the fuel regression rate and the combustion efficiency; (2) the upstream offset of the injection sections reduces the combustion efficiency; and (3) the fuel regression rate and the combustion efficiency decrease with the reduction of the number of injector ports in each injection section.

Utilizing fast multipole expansions for efficient and accurate quantum-classical molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Schwörer, Magnus; Lorenzen, Konstantin; Mathias, Gerald; Tavan, Paul

2015-03-01

Recently, a novel approach to hybrid quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations has been suggested [Schwörer et al., J. Chem. Phys. 138, 244103 (2013)]. Here, the forces acting on the atoms are calculated by grid-based density functional theory (DFT) for a solute molecule and by a polarizable molecular mechanics (PMM) force field for a large solvent environment composed of several 103-105 molecules as negative gradients of a DFT/PMM hybrid Hamiltonian. The electrostatic interactions are efficiently described by a hierarchical fast multipole method (FMM). Adopting recent progress of this FMM technique [Lorenzen et al., J. Chem. Theory Comput. 10, 3244 (2014)], which particularly entails a strictly linear scaling of the computational effort with the system size, and adapting this revised FMM approach to the computation of the interactions between the DFT and PMM fragments of a simulation system, here, we show how one can further enhance the efficiency and accuracy of such DFT/PMM-MD simulations. The resulting gain of total performance, as measured for alanine dipeptide (DFT) embedded in water (PMM) by the product of the gains in efficiency and accuracy, amounts to about one order of magnitude. We also demonstrate that the jointly parallelized implementation of the DFT and PMM-MD parts of the computation enables the efficient use of high-performance computing systems. The associated software is available online.

Efficient Determination of Free Energy Landscapes in Multiple Dimensions from Biased Umbrella Sampling Simulations Using Linear Regression.

PubMed

Meng, Yilin; Roux, Benoît

2015-08-11

The weighted histogram analysis method (WHAM) is a standard protocol for postprocessing the information from biased umbrella sampling simulations to construct the potential of mean force with respect to a set of order parameters. By virtue of the WHAM equations, the unbiased density of state is determined by satisfying a self-consistent condition through an iterative procedure. While the method works very effectively when the number of order parameters is small, its computational cost grows rapidly in higher dimension. Here, we present a simple and efficient alternative strategy, which avoids solving the self-consistent WHAM equations iteratively. An efficient multivariate linear regression framework is utilized to link the biased probability densities of individual umbrella windows and yield an unbiased global free energy landscape in the space of order parameters. It is demonstrated with practical examples that free energy landscapes that are comparable in accuracy to WHAM can be generated at a small fraction of the cost.

Efficient anharmonic vibrational spectroscopy for large molecules using local-mode coordinates

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

Cheng, Xiaolu; Steele, Ryan P., E-mail: ryan.steele@utah.edu

This article presents a general computational approach for efficient simulations of anharmonic vibrational spectra in chemical systems. An automated local-mode vibrational approach is presented, which borrows techniques from localized molecular orbitals in electronic structure theory. This approach generates spatially localized vibrational modes, in contrast to the delocalization exhibited by canonical normal modes. The method is rigorously tested across a series of chemical systems, ranging from small molecules to large water clusters and a protonated dipeptide. It is interfaced with exact, grid-based approaches, as well as vibrational self-consistent field methods. Most significantly, this new set of reference coordinates exhibits a well-behavedmore » spatial decay of mode couplings, which allows for a systematic, a priori truncation of mode couplings and increased computational efficiency. Convergence can typically be reached by including modes within only about 4 Å. The local nature of this truncation suggests particular promise for the ab initio simulation of anharmonic vibrational motion in large systems, where connection to experimental spectra is currently most challenging.« less

Efficient Determination of Free Energy Landscapes in Multiple Dimensions from Biased Umbrella Sampling Simulations Using Linear Regression

PubMed Central

2015-01-01

The weighted histogram analysis method (WHAM) is a standard protocol for postprocessing the information from biased umbrella sampling simulations to construct the potential of mean force with respect to a set of order parameters. By virtue of the WHAM equations, the unbiased density of state is determined by satisfying a self-consistent condition through an iterative procedure. While the method works very effectively when the number of order parameters is small, its computational cost grows rapidly in higher dimension. Here, we present a simple and efficient alternative strategy, which avoids solving the self-consistent WHAM equations iteratively. An efficient multivariate linear regression framework is utilized to link the biased probability densities of individual umbrella windows and yield an unbiased global free energy landscape in the space of order parameters. It is demonstrated with practical examples that free energy landscapes that are comparable in accuracy to WHAM can be generated at a small fraction of the cost. PMID:26574437

Density-functional theory simulation of large quantum dots

NASA Astrophysics Data System (ADS)

Jiang, Hong; Baranger, Harold U.; Yang, Weitao

2003-10-01

Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. Here an efficient method for the simulation of quantum dots using density-function theory is developed; it includes the particle-in-the-box representation of the Kohn-Sham orbitals, an efficient conjugate-gradient method to directly minimize the total energy, a Fourier convolution approach for the calculation of the Hartree potential, and a simplified multigrid technique to accelerate the convergence. We test the methodology in a two-dimensional model system and show that numerical studies of large quantum dots with several hundred electrons become computationally affordable. In the noninteracting limit, the classical dynamics of the system we study can be continuously varied from integrable to fully chaotic. The qualitative difference in the noninteracting classical dynamics has an effect on the quantum properties of the interacting system: integrable classical dynamics leads to higher-spin states and a broader distribution of spacing between Coulomb blockade peaks.

An novel frequent probability pattern mining algorithm based on circuit simulation method in uncertain biological networks.

PubMed

He, Jieyue; Wang, Chunyan; Qiu, Kunpu; Zhong, Wei

2014-01-01

Motif mining has always been a hot research topic in bioinformatics. Most of current research on biological networks focuses on exact motif mining. However, due to the inevitable experimental error and noisy data, biological network data represented as the probability model could better reflect the authenticity and biological significance, therefore, it is more biological meaningful to discover probability motif in uncertain biological networks. One of the key steps in probability motif mining is frequent pattern discovery which is usually based on the possible world model having a relatively high computational complexity. In this paper, we present a novel method for detecting frequent probability patterns based on circuit simulation in the uncertain biological networks. First, the partition based efficient search is applied to the non-tree like subgraph mining where the probability of occurrence in random networks is small. Then, an algorithm of probability isomorphic based on circuit simulation is proposed. The probability isomorphic combines the analysis of circuit topology structure with related physical properties of voltage in order to evaluate the probability isomorphism between probability subgraphs. The circuit simulation based probability isomorphic can avoid using traditional possible world model. Finally, based on the algorithm of probability subgraph isomorphism, two-step hierarchical clustering method is used to cluster subgraphs, and discover frequent probability patterns from the clusters. The experiment results on data sets of the Protein-Protein Interaction (PPI) networks and the transcriptional regulatory networks of E. coli and S. cerevisiae show that the proposed method can efficiently discover the frequent probability subgraphs. The discovered subgraphs in our study contain all probability motifs reported in the experiments published in other related papers. The algorithm of probability graph isomorphism evaluation based on circuit simulation method excludes most of subgraphs which are not probability isomorphism and reduces the search space of the probability isomorphism subgraphs using the mismatch values in the node voltage set. It is an innovative way to find the frequent probability patterns, which can be efficiently applied to probability motif discovery problems in the further studies.

An improved random walk algorithm for the implicit Monte Carlo method

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

Keady, Kendra P., E-mail: keadyk@lanl.gov; Cleveland, Mathew A.

In this work, we introduce a modified Implicit Monte Carlo (IMC) Random Walk (RW) algorithm, which increases simulation efficiency for multigroup radiative transfer problems with strongly frequency-dependent opacities. To date, the RW method has only been implemented in “fully-gray” form; that is, the multigroup IMC opacities are group-collapsed over the full frequency domain of the problem to obtain a gray diffusion problem for RW. This formulation works well for problems with large spatial cells and/or opacities that are weakly dependent on frequency; however, the efficiency of the RW method degrades when the spatial cells are thin or the opacities aremore » a strong function of frequency. To address this inefficiency, we introduce a RW frequency group cutoff in each spatial cell, which divides the frequency domain into optically thick and optically thin components. In the modified algorithm, opacities for the RW diffusion problem are obtained by group-collapsing IMC opacities below the frequency group cutoff. Particles with frequencies above the cutoff are transported via standard IMC, while particles below the cutoff are eligible for RW. This greatly increases the total number of RW steps taken per IMC time-step, which in turn improves the efficiency of the simulation. We refer to this new method as Partially-Gray Random Walk (PGRW). We present numerical results for several multigroup radiative transfer problems, which show that the PGRW method is significantly more efficient than standard RW for several problems of interest. In general, PGRW decreases runtimes by a factor of ∼2–4 compared to standard RW, and a factor of ∼3–6 compared to standard IMC. While PGRW is slower than frequency-dependent Discrete Diffusion Monte Carlo (DDMC), it is also easier to adapt to unstructured meshes and can be used in spatial cells where DDMC is not applicable. This suggests that it may be optimal to employ both DDMC and PGRW in a single simulation.« less

A Monte Carlo method using octree structure in photon and electron transport

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

Ogawa, K.; Maeda, S.

Most of the early Monte Carlo calculations in medical physics were used to calculate absorbed dose distributions, and detector responses and efficiencies. Recently, data acquisition in Single Photon Emission CT (SPECT) has been simulated by a Monte Carlo method to evaluate scatter photons generated in a human body and a collimator. Monte Carlo simulations in SPECT data acquisition are generally based on the transport of photons only because the photons being simulated are low energy, and therefore the bremsstrahlung productions by the electrons generated are negligible. Since the transport calculation of photons without electrons is much simpler than that withmore » electrons, it is possible to accomplish the high-speed simulation in a simple object with one medium. Here, object description is important in performing the photon and/or electron transport using a Monte Carlo method efficiently. The authors propose a new description method using an octree representation of an object. Thus even if the boundaries of each medium are represented accurately, high-speed calculation of photon transport can be accomplished because the number of voxels is much fewer than that of the voxel-based approach which represents an object by a union of the voxels of the same size. This Monte Carlo code using the octree representation of an object first establishes the simulation geometry by reading octree string, which is produced by forming an octree structure from a set of serial sections for the object before the simulation; then it transports photons in the geometry. Using the code, if the user just prepares a set of serial sections for the object in which he or she wants to simulate photon trajectories, he or she can perform the simulation automatically using the suboptimal geometry simplified by the octree representation without forming the optimal geometry by handwriting.« less

User News. Volume 17, Number 1 -- Spring 1996

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

NONE

This is a newsletter for users of the DOE-2, PowerDOE, SPARK, and BLAST building energy simulation programs. The topics for the Spring 1996 issue include the SPARK simulation environment, DOE-2 validation, listing of free fenestration software from LBNL, Web sites for building energy efficiency, the heat balance method of calculating building heating and cooling loads.

An Effective Construction Method of Modular Manipulator 3D Virtual Simulation Platform

NASA Astrophysics Data System (ADS)

Li, Xianhua; Lv, Lei; Sheng, Rui; Sun, Qing; Zhang, Leigang

2018-06-01

This work discusses about a fast and efficient method of constructing an open 3D manipulator virtual simulation platform which make it easier for teachers and students to learn about positive and inverse kinematics of a robot manipulator. The method was carried out using MATLAB. In which, the Robotics Toolbox, MATLAB GUI and 3D animation with the help of modelling using SolidWorks, were fully applied to produce a good visualization of the system. The advantages of using quickly build is its powerful function of the input and output and its ability to simulate a 3D manipulator realistically. In this article, a Schunk six DOF modular manipulator was constructed by the author's research group to be used as example. The implementation steps of this method was detailed described, and thereafter, a high-level open and realistic visualization manipulator 3D virtual simulation platform was achieved. With the graphs obtained from simulation, the test results show that the manipulator 3D virtual simulation platform can be constructed quickly with good usability and high maneuverability, and it can meet the needs of scientific research and teaching.

Lead foil wrapping of the plastic scintillators for the gamma ray detection: optical reflector or spectrum intensifier?

NASA Astrophysics Data System (ADS)

Taheri, A.; Askari, M.; Taghan Sasanpour, M.

2017-08-01

This paper studies the effect of lead wrapping on the response of the plastic scintillators as gamma detectors. Experimental tests and Geant4 simulations showed that lead wrapping cannot increase the gamma absorption efficiency of the detector but, as a reflector, it can improve the optical properties of the detector. The reflectivity of the lead foil as an optical reflector was determined equal to 66% using an experimental-simulation combined method. Based on the obtained results, the optical collection efficiency of the detector was also increased about 4% after employing the lead reflector.

Analysis and optimization of gyrokinetic toroidal simulations on homogenous and heterogenous platforms

DOE PAGES

Ibrahim, Khaled Z.; Madduri, Kamesh; Williams, Samuel; ...

2013-07-18

The Gyrokinetic Toroidal Code (GTC) uses the particle-in-cell method to efficiently simulate plasma microturbulence. This paper presents novel analysis and optimization techniques to enhance the performance of GTC on large-scale machines. We introduce cell access analysis to better manage locality vs. synchronization tradeoffs on CPU and GPU-based architectures. Finally, our optimized hybrid parallel implementation of GTC uses MPI, OpenMP, and NVIDIA CUDA, achieves up to a 2× speedup over the reference Fortran version on multiple parallel systems, and scales efficiently to tens of thousands of cores.

Local deformation for soft tissue simulation

PubMed Central

Omar, Nadzeri; Zhong, Yongmin; Smith, Julian; Gu, Chengfan

2016-01-01

ABSTRACT This paper presents a new methodology to localize the deformation range to improve the computational efficiency for soft tissue simulation. This methodology identifies the local deformation range from the stress distribution in soft tissues due to an external force. A stress estimation method is used based on elastic theory to estimate the stress in soft tissues according to a depth from the contact surface. The proposed methodology can be used with both mass-spring and finite element modeling approaches for soft tissue deformation. Experimental results show that the proposed methodology can improve the computational efficiency while maintaining the modeling realism. PMID:27286482

Simulation of the Francis-99 Hydro Turbine During Steady and Transient Operation

NASA Astrophysics Data System (ADS)

Dewan, Yuvraj; Custer, Chad; Ivashchenko, Artem

2017-01-01

Numerical simulation of the Francis-99 hydroturbine with correlation to experimental measurements are presented. Steady operation of the hydroturbine is analyzed at three operating conditions: the best efficiency point (BEP), high load (HL), and part load (PL). It is shown that global quantities such as net head, discharge and efficiency are well predicted. Additionally, time-averaged velocity predictions compare well with PIV measurements obtained in the draft tube immediately downstream of the runner. Differences in vortex rope structure between operating points are discussed. Unsteady operation of the hydroturbine from BEP to HL and from BEP to PL are modeled. It is shown that simulation methods used to model the steady operation produce predictions that correlate well with experiment for transient operation. Time-domain unsteady simulation is used for both steady and unsteady operation. The full-fidelity geometry including all components is meshed using an unstructured polyhedral mesh with body-fitted prism layers. Guide vane rotation for transient operation is imposed using fully-conservative, computationally efficient mesh morphing. The commercial solver STAR-CCM+ is used for all portions of the analysis including meshing, solving and post-processing.

Optimizing NEURON Simulation Environment Using Remote Memory Access with Recursive Doubling on Distributed Memory Systems.

PubMed

Shehzad, Danish; Bozkuş, Zeki

2016-01-01

Increase in complexity of neuronal network models escalated the efforts to make NEURON simulation environment efficient. The computational neuroscientists divided the equations into subnets amongst multiple processors for achieving better hardware performance. On parallel machines for neuronal networks, interprocessor spikes exchange consumes large section of overall simulation time. In NEURON for communication between processors Message Passing Interface (MPI) is used. MPI_Allgather collective is exercised for spikes exchange after each interval across distributed memory systems. The increase in number of processors though results in achieving concurrency and better performance but it inversely affects MPI_Allgather which increases communication time between processors. This necessitates improving communication methodology to decrease the spikes exchange time over distributed memory systems. This work has improved MPI_Allgather method using Remote Memory Access (RMA) by moving two-sided communication to one-sided communication, and use of recursive doubling mechanism facilitates achieving efficient communication between the processors in precise steps. This approach enhanced communication concurrency and has improved overall runtime making NEURON more efficient for simulation of large neuronal network models.

Polynomial-time quantum algorithm for the simulation of chemical dynamics

PubMed Central

Kassal, Ivan; Jordan, Stephen P.; Love, Peter J.; Mohseni, Masoud; Aspuru-Guzik, Alán

2008-01-01

The computational cost of exact methods for quantum simulation using classical computers grows exponentially with system size. As a consequence, these techniques can be applied only to small systems. By contrast, we demonstrate that quantum computers could exactly simulate chemical reactions in polynomial time. Our algorithm uses the split-operator approach and explicitly simulates all electron-nuclear and interelectronic interactions in quadratic time. Surprisingly, this treatment is not only more accurate than the Born–Oppenheimer approximation but faster and more efficient as well, for all reactions with more than about four atoms. This is the case even though the entire electronic wave function is propagated on a grid with appropriately short time steps. Although the preparation and measurement of arbitrary states on a quantum computer is inefficient, here we demonstrate how to prepare states of chemical interest efficiently. We also show how to efficiently obtain chemically relevant observables, such as state-to-state transition probabilities and thermal reaction rates. Quantum computers using these techniques could outperform current classical computers with 100 qubits. PMID:19033207

Optimizing NEURON Simulation Environment Using Remote Memory Access with Recursive Doubling on Distributed Memory Systems

PubMed Central

Bozkuş, Zeki

2016-01-01

Increase in complexity of neuronal network models escalated the efforts to make NEURON simulation environment efficient. The computational neuroscientists divided the equations into subnets amongst multiple processors for achieving better hardware performance. On parallel machines for neuronal networks, interprocessor spikes exchange consumes large section of overall simulation time. In NEURON for communication between processors Message Passing Interface (MPI) is used. MPI_Allgather collective is exercised for spikes exchange after each interval across distributed memory systems. The increase in number of processors though results in achieving concurrency and better performance but it inversely affects MPI_Allgather which increases communication time between processors. This necessitates improving communication methodology to decrease the spikes exchange time over distributed memory systems. This work has improved MPI_Allgather method using Remote Memory Access (RMA) by moving two-sided communication to one-sided communication, and use of recursive doubling mechanism facilitates achieving efficient communication between the processors in precise steps. This approach enhanced communication concurrency and has improved overall runtime making NEURON more efficient for simulation of large neuronal network models. PMID:27413363

FDTD analysis of the light extraction efficiency of OLEDs with a random scattering layer.

PubMed

Kim, Jun-Whee; Jang, Ji-Hyang; Oh, Min-Cheol; Shin, Jin-Wook; Cho, Doo-Hee; Moon, Jae-Hyun; Lee, Jeong-Ik

2014-01-13

The light extraction efficiency of OLEDs with a nano-sized random scattering layer (RSL-OLEDs) was analyzed using the Finite Difference Time Domain (FDTD) method. In contrast to periodic diffraction patterns, the presence of an RSL suppresses the spectral shift with respect to the viewing angle. For FDTD simulation of RSL-OLEDs, a planar light source with a certain spatial and temporal coherence was incorporated, and the light extraction efficiency with respect to the fill factor of the RSL and the absorption coefficient of the material was investigated. The design results were compared to the experimental results of the RSL-OLEDs in order to confirm the usefulness of FDTD in predicting experimental results. According to our FDTD simulations, the light confined within the ITO-organic waveguide was quickly absorbed, and the absorption coefficients of ITO and RSL materials should be reduced in order to obtain significant improvement in the external quantum efficiency (EQE). When the extinction coefficient of ITO was 0.01, the EQE in the RSL-OLED was simulated to be enhanced by a factor of 1.8.

An equation-free probabilistic steady-state approximation: dynamic application to the stochastic simulation of biochemical reaction networks.

PubMed

Salis, Howard; Kaznessis, Yiannis N

2005-12-01

Stochastic chemical kinetics more accurately describes the dynamics of "small" chemical systems, such as biological cells. Many real systems contain dynamical stiffness, which causes the exact stochastic simulation algorithm or other kinetic Monte Carlo methods to spend the majority of their time executing frequently occurring reaction events. Previous methods have successfully applied a type of probabilistic steady-state approximation by deriving an evolution equation, such as the chemical master equation, for the relaxed fast dynamics and using the solution of that equation to determine the slow dynamics. However, because the solution of the chemical master equation is limited to small, carefully selected, or linear reaction networks, an alternate equation-free method would be highly useful. We present a probabilistic steady-state approximation that separates the time scales of an arbitrary reaction network, detects the convergence of a marginal distribution to a quasi-steady-state, directly samples the underlying distribution, and uses those samples to accurately predict the state of the system, including the effects of the slow dynamics, at future times. The numerical method produces an accurate solution of both the fast and slow reaction dynamics while, for stiff systems, reducing the computational time by orders of magnitude. The developed theory makes no approximations on the shape or form of the underlying steady-state distribution and only assumes that it is ergodic. We demonstrate the accuracy and efficiency of the method using multiple interesting examples, including a highly nonlinear protein-protein interaction network. The developed theory may be applied to any type of kinetic Monte Carlo simulation to more efficiently simulate dynamically stiff systems, including existing exact, approximate, or hybrid stochastic simulation techniques.

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.

A gradual update method for simulating the steady-state solution of stiff differential equations in metabolic circuits.

PubMed

Shiraishi, Emi; Maeda, Kazuhiro; Kurata, Hiroyuki

2009-02-01

Numerical simulation of differential equation systems plays a major role in the understanding of how metabolic network models generate particular cellular functions. On the other hand, the classical and technical problems for stiff differential equations still remain to be solved, while many elegant algorithms have been presented. To relax the stiffness problem, we propose new practical methods: the gradual update of differential-algebraic equations based on gradual application of the steady-state approximation to stiff differential equations, and the gradual update of the initial values in differential-algebraic equations. These empirical methods show a high efficiency for simulating the steady-state solutions for the stiff differential equations that existing solvers alone cannot solve. They are effective in extending the applicability of dynamic simulation to biochemical network models.

Asymptotic-Preserving methods and multiscale models for plasma physics

NASA Astrophysics Data System (ADS)

Degond, Pierre; Deluzet, Fabrice

2017-05-01

The purpose of the present paper is to provide an overview of Asymptotic-Preserving methods for multiscale plasma simulations by addressing three singular perturbation problems. First, the quasi-neutral limit of fluid and kinetic models is investigated in the framework of non-magnetized as well as magnetized plasmas. Second, the drift limit for fluid descriptions of thermal plasmas under large magnetic fields is addressed. Finally efficient numerical resolutions of anisotropic elliptic or diffusion equations arising in magnetized plasma simulation are reviewed.

Integration of OpenMC methods into MAMMOTH and Serpent

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

Kerby, Leslie; DeHart, Mark; Tumulak, Aaron

OpenMC, a Monte Carlo particle transport simulation code focused on neutron criticality calculations, contains several methods we wish to emulate in MAMMOTH and Serpent. First, research coupling OpenMC and the Multiphysics Object-Oriented Simulation Environment (MOOSE) has shown promising results. Second, the utilization of Functional Expansion Tallies (FETs) allows for a more efficient passing of multiphysics data between OpenMC and MOOSE. Both of these capabilities have been preliminarily implemented into Serpent. Results are discussed and future work recommended.

SIM_EXPLORE: Software for Directed Exploration of Complex Systems

NASA Technical Reports Server (NTRS)

Burl, Michael; Wang, Esther; Enke, Brian; Merline, William J.

2013-01-01

Physics-based numerical simulation codes are widely used in science and engineering to model complex systems that would be infeasible to study otherwise. While such codes may provide the highest- fidelity representation of system behavior, they are often so slow to run that insight into the system is limited. Trying to understand the effects of inputs on outputs by conducting an exhaustive grid-based sweep over the input parameter space is simply too time-consuming. An alternative approach called "directed exploration" has been developed to harvest information from numerical simulators more efficiently. The basic idea is to employ active learning and supervised machine learning to choose cleverly at each step which simulation trials to run next based on the results of previous trials. SIM_EXPLORE is a new computer program that uses directed exploration to explore efficiently complex systems represented by numerical simulations. The software sequentially identifies and runs simulation trials that it believes will be most informative given the results of previous trials. The results of new trials are incorporated into the software's model of the system behavior. The updated model is then used to pick the next round of new trials. This process, implemented as a closed-loop system wrapped around existing simulation code, provides a means to improve the speed and efficiency with which a set of simulations can yield scientifically useful results. The software focuses on the case in which the feedback from the simulation trials is binary-valued, i.e., the learner is only informed of the success or failure of the simulation trial to produce a desired output. The software offers a number of choices for the supervised learning algorithm (the method used to model the system behavior given the results so far) and a number of choices for the active learning strategy (the method used to choose which new simulation trials to run given the current behavior model). The software also makes use of the LEGION distributed computing framework to leverage the power of a set of compute nodes. The approach has been demonstrated on a planetary science application in which numerical simulations are used to study the formation of asteroid families.

Hamiltonian Monte Carlo acceleration using surrogate functions with random bases.

PubMed

Zhang, Cheng; Shahbaba, Babak; Zhao, Hongkai

2017-11-01

For big data analysis, high computational cost for Bayesian methods often limits their applications in practice. In recent years, there have been many attempts to improve computational efficiency of Bayesian inference. Here we propose an efficient and scalable computational technique for a state-of-the-art Markov chain Monte Carlo methods, namely, Hamiltonian Monte Carlo. The key idea is to explore and exploit the structure and regularity in parameter space for the underlying probabilistic model to construct an effective approximation of its geometric properties. To this end, we build a surrogate function to approximate the target distribution using properly chosen random bases and an efficient optimization process. The resulting method provides a flexible, scalable, and efficient sampling algorithm, which converges to the correct target distribution. We show that by choosing the basis functions and optimization process differently, our method can be related to other approaches for the construction of surrogate functions such as generalized additive models or Gaussian process models. Experiments based on simulated and real data show that our approach leads to substantially more efficient sampling algorithms compared to existing state-of-the-art methods.

Hyper-Parallel Tempering Monte Carlo Method and It's Applications

NASA Astrophysics Data System (ADS)

Yan, Qiliang; de Pablo, Juan

2000-03-01

A new generalized hyper-parallel tempering Monte Carlo molecular simulation method is presented for study of complex fluids. The method is particularly useful for simulation of many-molecule complex systems, where rough energy landscapes and inherently long characteristic relaxation times can pose formidable obstacles to effective sampling of relevant regions of configuration space. The method combines several key elements from expanded ensemble formalisms, parallel-tempering, open ensemble simulations, configurational bias techniques, and histogram reweighting analysis of results. It is found to accelerate significantly the diffusion of a complex system through phase-space. In this presentation, we demonstrate the effectiveness of the new method by implementing it in grand canonical ensembles for a Lennard-Jones fluid, for the restricted primitive model of electrolyte solutions (RPM), and for polymer solutions and blends. Our results indicate that the new algorithm is capable of overcoming the large free energy barriers associated with phase transitions, thereby greatly facilitating the simulation of coexistence properties. It is also shown that the method can be orders of magnitude more efficient than previously available techniques. More importantly, the method is relatively simple and can be incorporated into existing simulation codes with minor efforts.

Quasi-Monte Carlo Methods Applied to Tau-Leaping in Stochastic Biological Systems.

PubMed

Beentjes, Casper H L; Baker, Ruth E

2018-05-25

Quasi-Monte Carlo methods have proven to be effective extensions of traditional Monte Carlo methods in, amongst others, problems of quadrature and the sample path simulation of stochastic differential equations. By replacing the random number input stream in a simulation procedure by a low-discrepancy number input stream, variance reductions of several orders have been observed in financial applications. Analysis of stochastic effects in well-mixed chemical reaction networks often relies on sample path simulation using Monte Carlo methods, even though these methods suffer from typical slow [Formula: see text] convergence rates as a function of the number of sample paths N. This paper investigates the combination of (randomised) quasi-Monte Carlo methods with an efficient sample path simulation procedure, namely [Formula: see text]-leaping. We show that this combination is often more effective than traditional Monte Carlo simulation in terms of the decay of statistical errors. The observed convergence rate behaviour is, however, non-trivial due to the discrete nature of the models of chemical reactions. We explain how this affects the performance of quasi-Monte Carlo methods by looking at a test problem in standard quadrature.

spMC: an R-package for 3D lithological reconstructions based on spatial Markov chains

NASA Astrophysics Data System (ADS)

Sartore, Luca; Fabbri, Paolo; Gaetan, Carlo

2016-09-01

The paper presents the spatial Markov Chains (spMC) R-package and a case study of subsoil simulation/prediction located in a plain site of Northeastern Italy. spMC is a quite complete collection of advanced methods for data inspection, besides spMC implements Markov Chain models to estimate experimental transition probabilities of categorical lithological data. Furthermore, simulation methods based on most known prediction methods (as indicator Kriging and CoKriging) were implemented in spMC package. Moreover, other more advanced methods are available for simulations, e.g. path methods and Bayesian procedures, that exploit the maximum entropy. Since the spMC package was developed for intensive geostatistical computations, part of the code is implemented for parallel computations via the OpenMP constructs. A final analysis of this computational efficiency compares the simulation/prediction algorithms by using different numbers of CPU cores, and considering the example data set of the case study included in the package.

Kinetic Monte Carlo simulation of the efficiency roll-off, emission color, and degradation of organic light-emitting diodes (Presentation Recording)

NASA Astrophysics Data System (ADS)

Coehoorn, Reinder; van Eersel, Harm; Bobbert, Peter A.; Janssen, Rene A. J.

2015-10-01

The performance of Organic Light Emitting Diodes (OLEDs) is determined by a complex interplay of the charge transport and excitonic processes in the active layer stack. We have developed a three-dimensional kinetic Monte Carlo (kMC) OLED simulation method which includes all these processes in an integral manner. The method employs a physically transparent mechanistic approach, and is based on measurable parameters. All processes can be followed with molecular-scale spatial resolution and with sub-nanosecond time resolution, for any layer structure and any mixture of materials. In the talk, applications to the efficiency roll-off, emission color and lifetime of white and monochrome phosphorescent OLEDs [1,2] are demonstrated, and a comparison with experimental results is given. The simulations show to which extent the triplet-polaron quenching (TPQ) and triplet-triplet-annihilation (TTA) contribute to the roll-off, and how the microscopic parameters describing these processes can be deduced properly from dedicated experiments. Degradation is treated as a result of the (accelerated) conversion of emitter molecules to non-emissive sites upon a triplet-polaron quenching (TPQ) process. The degradation rate, and hence the device lifetime, is shown to depend on the emitter concentration and on the precise type of TPQ process. Results for both single-doped and co-doped OLEDs are presented, revealing that the kMC simulations enable efficient simulation-assisted layer stack development. [1] H. van Eersel et al., Appl. Phys. Lett. 105, 143303 (2014). [2] R. Coehoorn et al., Adv. Funct. Mater. (2015), publ. online (DOI: 10.1002/adfm.201402532)

Using simulated fluorescence cell micrographs for the evaluation of cell image segmentation algorithms.

PubMed

Wiesmann, Veit; Bergler, Matthias; Palmisano, Ralf; Prinzen, Martin; Franz, Daniela; Wittenberg, Thomas

2017-03-18

Manual assessment and evaluation of fluorescent micrograph cell experiments is time-consuming and tedious. Automated segmentation pipelines can ensure efficient and reproducible evaluation and analysis with constant high quality for all images of an experiment. Such cell segmentation approaches are usually validated and rated in comparison to manually annotated micrographs. Nevertheless, manual annotations are prone to errors and display inter- and intra-observer variability which influence the validation results of automated cell segmentation pipelines. We present a new approach to simulate fluorescent cell micrographs that provides an objective ground truth for the validation of cell segmentation methods. The cell simulation was evaluated twofold: (1) An expert observer study shows that the proposed approach generates realistic fluorescent cell micrograph simulations. (2) An automated segmentation pipeline on the simulated fluorescent cell micrographs reproduces segmentation performances of that pipeline on real fluorescent cell micrographs. The proposed simulation approach produces realistic fluorescent cell micrographs with corresponding ground truth. The simulated data is suited to evaluate image segmentation pipelines more efficiently and reproducibly than it is possible on manually annotated real micrographs.

Word aligned bitmap compression method, data structure, and apparatus

DOEpatents

Wu, Kesheng; Shoshani, Arie; Otoo, Ekow

2004-12-14

The Word-Aligned Hybrid (WAH) bitmap compression method and data structure is a relatively efficient method for searching and performing logical, counting, and pattern location operations upon large datasets. The technique is comprised of a data structure and methods that are optimized for computational efficiency by using the WAH compression method, which typically takes advantage of the target computing system's native word length. WAH is particularly apropos to infrequently varying databases, including those found in the on-line analytical processing (OLAP) industry, due to the increased computational efficiency of the WAH compressed bitmap index. Some commercial database products already include some version of a bitmap index, which could possibly be replaced by the WAH bitmap compression techniques for potentially increased operation speed, as well as increased efficiencies in constructing compressed bitmaps. Combined together, this technique may be particularly useful for real-time business intelligence. Additional WAH applications may include scientific modeling, such as climate and combustion simulations, to minimize search time for analysis and subsequent data visualization.

Simulation of cryolipolysis as a novel method for noninvasive fat layer reduction.

PubMed

Majdabadi, Abbas; Abazari, Mohammad

2016-12-20

Regarding previous problems in conventional liposuction methods, the need for development of new fat removal operations was appreciated. In this study we are going to simulate one of the novel methods, cryolipolysis, aimed to tackle those drawbacks. We think that simulation of clinical procedures contributes considerably in efficacious performance of the operations. To do this we have attempted to simulate temperature distribution in a sample fat of the human body. Using Abaqus software we have presented the graphical display of temperature-time variations within the medium. Findings of our simulation indicate that tissue temperature decreases after cold exposure of about 30 min. It can be seen that the minimum temperature of tissue occurs in shallow layers of the sample and the temperature in deeper layers of the sample remains nearly unchanged. It is clear that cold exposure time of more than the specific time (t > 30 min) does not result in considerable changes. Numerous clinical studies have proved the efficacy of cryolipolysis. This noninvasive technique has eliminated some of drawbacks of conventional methods. Findings of our simulation clearly prove the efficiency of this method, especially for superficial fat layers.

Parallel high-precision orbit propagation using the modified Picard-Chebyshev method

NASA Astrophysics Data System (ADS)

Koblick, Darin C.

2012-03-01

The modified Picard-Chebyshev method, when run in parallel, is thought to be more accurate and faster than the most efficient sequential numerical integration techniques when applied to orbit propagation problems. Previous experiments have shown that the modified Picard-Chebyshev method can have up to a one order magnitude speedup over the 12th order Runge-Kutta-Nystrom method. For this study, the evaluation of the accuracy and computational time of the modified Picard-Chebyshev method, using the Java Astrodynamics Toolkit high-precision force model, is conducted to assess its runtime performance. Simulation results of the modified Picard-Chebyshev method, implemented in MATLAB and the MATLAB Parallel Computing Toolbox, are compared against the most efficient first and second order Ordinary Differential Equation (ODE) solvers. A total of six processors were used to assess the runtime performance of the modified Picard-Chebyshev method. It was found that for all orbit propagation test cases, where the gravity model was simulated to be of higher degree and order (above 225 to increase computational overhead), the modified Picard-Chebyshev method was faster, by as much as a factor of two, than the other ODE solvers which were tested.

A GPU-based large-scale Monte Carlo simulation method for systems with long-range interactions

NASA Astrophysics Data System (ADS)

Liang, Yihao; Xing, Xiangjun; Li, Yaohang

2017-06-01

In this work we present an efficient implementation of Canonical Monte Carlo simulation for Coulomb many body systems on graphics processing units (GPU). Our method takes advantage of the GPU Single Instruction, Multiple Data (SIMD) architectures, and adopts the sequential updating scheme of Metropolis algorithm. It makes no approximation in the computation of energy, and reaches a remarkable 440-fold speedup, compared with the serial implementation on CPU. We further use this method to simulate primitive model electrolytes, and measure very precisely all ion-ion pair correlation functions at high concentrations. From these data, we extract the renormalized Debye length, renormalized valences of constituent ions, and renormalized dielectric constants. These results demonstrate unequivocally physics beyond the classical Poisson-Boltzmann theory.

An efficient implementation of semiempirical quantum-chemical orthogonalization-corrected methods for excited-state dynamics

NASA Astrophysics Data System (ADS)

Liu, Jie; Thiel, Walter

2018-04-01

We present an efficient implementation of configuration interaction with single excitations (CIS) for semiempirical orthogonalization-corrected OMx methods and standard modified neglect of diatomic overlap (MNDO)-type methods for the computation of vertical excitation energies as well as analytical gradients and nonadiabatic couplings. This CIS implementation is combined with Tully's fewest switches algorithm to enable surface hopping simulations of excited-state nonadiabatic dynamics. We introduce an accurate and efficient expression for the semiempirical evaluation of nonadiabatic couplings, which offers a significant speedup for medium-size molecules and is suitable for use in long nonadiabatic dynamics runs. As a pilot application, the semiempirical CIS implementation is employed to investigate ultrafast energy transfer processes in a phenylene ethynylene dendrimer model.

Classic Maximum Entropy Recovery of the Average Joint Distribution of Apparent FRET Efficiency and Fluorescence Photons for Single-molecule Burst Measurements

PubMed Central

DeVore, Matthew S.; Gull, Stephen F.; Johnson, Carey K.

2012-01-01

We describe a method for analysis of single-molecule Förster resonance energy transfer (FRET) burst measurements using classic maximum entropy. Classic maximum entropy determines the Bayesian inference for the joint probability describing the total fluorescence photons and the apparent FRET efficiency. The method was tested with simulated data and then with DNA labeled with fluorescent dyes. The most probable joint distribution can be marginalized to obtain both the overall distribution of fluorescence photons and the apparent FRET efficiency distribution. This method proves to be ideal for determining the distance distribution of FRET-labeled biomolecules, and it successfully predicts the shape of the recovered distributions. PMID:22338694

An efficient implementation of semiempirical quantum-chemical orthogonalization-corrected methods for excited-state dynamics.

PubMed

Liu, Jie; Thiel, Walter

2018-04-21

We present an efficient implementation of configuration interaction with single excitations (CIS) for semiempirical orthogonalization-corrected OMx methods and standard modified neglect of diatomic overlap (MNDO)-type methods for the computation of vertical excitation energies as well as analytical gradients and nonadiabatic couplings. This CIS implementation is combined with Tully's fewest switches algorithm to enable surface hopping simulations of excited-state nonadiabatic dynamics. We introduce an accurate and efficient expression for the semiempirical evaluation of nonadiabatic couplings, which offers a significant speedup for medium-size molecules and is suitable for use in long nonadiabatic dynamics runs. As a pilot application, the semiempirical CIS implementation is employed to investigate ultrafast energy transfer processes in a phenylene ethynylene dendrimer model.

Building occupancy simulation and data assimilation using a graph-based agent-oriented model

NASA Astrophysics Data System (ADS)

Rai, Sanish; Hu, Xiaolin

2018-07-01

Building occupancy simulation and estimation simulates the dynamics of occupants and estimates their real-time spatial distribution in a building. It requires a simulation model and an algorithm for data assimilation that assimilates real-time sensor data into the simulation model. Existing building occupancy simulation models include agent-based models and graph-based models. The agent-based models suffer high computation cost for simulating large numbers of occupants, and graph-based models overlook the heterogeneity and detailed behaviors of individuals. Recognizing the limitations of existing models, this paper presents a new graph-based agent-oriented model which can efficiently simulate large numbers of occupants in various kinds of building structures. To support real-time occupancy dynamics estimation, a data assimilation framework based on Sequential Monte Carlo Methods is also developed and applied to the graph-based agent-oriented model to assimilate real-time sensor data. Experimental results show the effectiveness of the developed model and the data assimilation framework. The major contributions of this work are to provide an efficient model for building occupancy simulation that can accommodate large numbers of occupants and an effective data assimilation framework that can provide real-time estimations of building occupancy from sensor data.

Progress Toward an Efficient and General CFD Tool for Propulsion Design/Analysis

NASA Technical Reports Server (NTRS)

Cox, C. F.; Cinnella, P.; Westmoreland, S.

1996-01-01

The simulation of propulsive flows inherently involves chemical activity. Recent years have seen substantial strides made in the development of numerical schemes for reacting flowfields, in particular those involving finite-rate chemistry. However, finite-rate calculations are computationally intensive and require knowledge of the actual kinetics, which are not always known with sufficient accuracy. Alternatively, flow simulations based on the assumption of local chemical equilibrium are capable of obtaining physically reasonable results at far less computational cost. The present study summarizes the development of efficient numerical techniques for the simulation of flows in local chemical equilibrium, whereby a 'Black Box' chemical equilibrium solver is coupled to the usual gasdynamic equations. The generalization of the methods enables the modelling of any arbitrary mixture of thermally perfect gases, including air, combustion mixtures and plasmas. As demonstration of the potential of the methodologies, several solutions, involving reacting and perfect gas flows, will be presented. Included is a preliminary simulation of the SSME startup transient. Future enhancements to the proposed techniques will be discussed, including more efficient finite-rate and hybrid (partial equilibrium) schemes. The algorithms that have been developed and are being optimized provide for an efficient and general tool for the design and analysis of propulsion systems.

Cosimulation of embedded system using RTOS software simulator

NASA Astrophysics Data System (ADS)

Wang, Shihao; Duan, Zhigang; Liu, Mingye

2003-09-01

Embedded system design often employs co-simulation to verify system's function; one efficient verification tool of software is Instruction Set Simulator (ISS). As a full functional model of target CPU, ISS interprets instruction of embedded software step by step, which usually is time-consuming since it simulates at low-level. Hence ISS often becomes the bottleneck of co-simulation in a complicated system. In this paper, a new software verification tools, the RTOS software simulator (RSS) was presented. The mechanism of its operation was described in a full details. In RSS method, RTOS API is extended and hardware simulator driver is adopted to deal with data-exchange and synchronism between the two simulators.

Immersed smoothed finite element method for fluid-structure interaction simulation of aortic valves

NASA Astrophysics Data System (ADS)

Yao, Jianyao; Liu, G. R.; Narmoneva, Daria A.; Hinton, Robert B.; Zhang, Zhi-Qian

2012-12-01

This paper presents a novel numerical method for simulating the fluid-structure interaction (FSI) problems when blood flows over aortic valves. The method uses the immersed boundary/element method and the smoothed finite element method and hence it is termed as IS-FEM. The IS-FEM is a partitioned approach and does not need a body-fitted mesh for FSI simulations. It consists of three main modules: the fluid solver, the solid solver and the FSI force solver. In this work, the blood is modeled as incompressible viscous flow and solved using the characteristic-based-split scheme with FEM for spacial discretization. The leaflets of the aortic valve are modeled as Mooney-Rivlin hyperelastic materials and solved using smoothed finite element method (or S-FEM). The FSI force is calculated on the Lagrangian fictitious fluid mesh that is identical to the moving solid mesh. The octree search and neighbor-to-neighbor schemes are used to detect efficiently the FSI pairs of fluid and solid cells. As an example, a 3D idealized model of aortic valve is modeled, and the opening process of the valve is simulated using the proposed IS-FEM. Numerical results indicate that the IS-FEM can serve as an efficient tool in the study of aortic valve dynamics to reveal the details of stresses in the aortic valves, the flow velocities in the blood, and the shear forces on the interfaces. This tool can also be applied to animal models studying disease processes and may ultimately translate to a new adaptive methods working with magnetic resonance images, leading to improvements on diagnostic and prognostic paradigms, as well as surgical planning, in the care of patients.

Finite-Element Methods for Real-Time Simulation of Surgery

NASA Technical Reports Server (NTRS)

Basdogan, Cagatay

2003-01-01

Two finite-element methods have been developed for mathematical modeling of the time-dependent behaviors of deformable objects and, more specifically, the mechanical responses of soft tissues and organs in contact with surgical tools. These methods may afford the computational efficiency needed to satisfy the requirement to obtain computational results in real time for simulating surgical procedures as described in Simulation System for Training in Laparoscopic Surgery (NPO-21192) on page 31 in this issue of NASA Tech Briefs. Simulation of the behavior of soft tissue in real time is a challenging problem because of the complexity of soft-tissue mechanics. The responses of soft tissues are characterized by nonlinearities and by spatial inhomogeneities and rate and time dependences of material properties. Finite-element methods seem promising for integrating these characteristics of tissues into computational models of organs, but they demand much central-processing-unit (CPU) time and memory, and the demand increases with the number of nodes and degrees of freedom in a given finite-element model. Hence, as finite-element models become more realistic, it becomes more difficult to compute solutions in real time. In both of the present methods, one uses approximate mathematical models trading some accuracy for computational efficiency and thereby increasing the feasibility of attaining real-time up36 NASA Tech Briefs, October 2003 date rates. The first of these methods is based on modal analysis. In this method, one reduces the number of differential equations by selecting only the most significant vibration modes of an object (typically, a suitable number of the lowest-frequency modes) for computing deformations of the object in response to applied forces.