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.

Simulation of tunneling construction methods of the Cisumdawu toll road

NASA Astrophysics Data System (ADS)

Abduh, Muhamad; Sukardi, Sapto Nugroho; Ola, Muhammad Rusdian La; Ariesty, Anita; Wirahadikusumah, Reini D.

2017-11-01

Simulation can be used as a tool for planning and analysis of a construction method. Using simulation technique, a contractor could design optimally resources associated with a construction method and compare to other methods based on several criteria, such as productivity, waste, and cost. This paper discusses the use of simulation using Norwegian Method of Tunneling (NMT) for a 472-meter tunneling work in the Cisumdawu Toll Road project. Primary and secondary data were collected to provide useful information for simulation as well as problems that may be faced by the contractor. The method was modelled using the CYCLONE and then simulated using the WebCYCLONE. The simulation could show the duration of the project from the duration model of each work tasks which based on literature review, machine productivity, and several assumptions. The results of simulation could also show the total cost of the project that was modeled based on journal construction & building unit cost and online websites of local and international suppliers. The analysis of the advantages and disadvantages of the method was conducted based on its, wastes, and cost. The simulation concluded the total cost of this operation is about Rp. 900,437,004,599 and the total duration of the tunneling operation is 653 days. The results of the simulation will be used for a recommendation to the contractor before the implementation of the already selected tunneling operation.

Numerical simulation of the change characteristics of power dissipation coefficient of Ti-24Al-15Nb alloy in hot deformation

NASA Astrophysics Data System (ADS)

Wang, Kelu; Li, Xin; Zhang, Xiaobo

2018-03-01

The power dissipation maps of Ti-25Al-15Nb alloy were constructed by using the compression test data. A method is proposed to predict the distribution and variation of power dissipation coefficient in hot forging process using both the dynamic material model and finite element simulation. Using the proposed method, the change characteristics of the power dissipation coefficient are simulated and predicted. The effectiveness of the proposed method was verified by comparing the simulation results with the physical experimental results.

A method for validation of finite element forming simulation on basis of a pointwise comparison of distance and curvature

NASA Astrophysics Data System (ADS)

Dörr, Dominik; Joppich, Tobias; Schirmaier, Fabian; Mosthaf, Tobias; Kärger, Luise; Henning, Frank

2016-10-01

Thermoforming of continuously fiber reinforced thermoplastics (CFRTP) is ideally suited to thin walled and complex shaped products. By means of forming simulation, an initial validation of the producibility of a specific geometry, an optimization of the forming process and the prediction of fiber-reorientation due to forming is possible. Nevertheless, applied methods need to be validated. Therefor a method is presented, which enables the calculation of error measures for the mismatch between simulation results and experimental tests, based on measurements with a conventional coordinate measuring device. As a quantitative measure, describing the curvature is provided, the presented method is also suitable for numerical or experimental sensitivity studies on wrinkling behavior. The applied methods for forming simulation, implemented in Abaqus explicit, are presented and applied to a generic geometry. The same geometry is tested experimentally and simulation and test results are compared by the proposed validation method.

Simulations of 6-DOF Motion with a Cartesian Method

NASA Technical Reports Server (NTRS)

Murman, Scott M.; Aftosmis, Michael J.; Berger, Marsha J.; Kwak, Dochan (Technical Monitor)

2003-01-01

Coupled 6-DOF/CFD trajectory predictions using an automated Cartesian method are demonstrated by simulating a GBU-32/JDAM store separating from an F-18C aircraft. Numerical simulations are performed at two Mach numbers near the sonic speed, and compared with flight-test telemetry and photographic-derived data. Simulation results obtained with a sequential-static series of flow solutions are contrasted with results using a time-dependent flow solver. Both numerical methods show good agreement with the flight-test data through the first half of the simulations. The sequential-static and time-dependent methods diverge over the last half of the trajectory prediction. after the store produces peak angular rates. A cost comparison for the Cartesian method is included, in terms of absolute cost and relative to computing uncoupled 6-DOF trajectories. A detailed description of the 6-DOF method, as well as a verification of its accuracy, is provided in an appendix.

An overview of computational simulation methods for composite structures failure and life analysis

NASA Technical Reports Server (NTRS)

Chamis, Christos C.

1993-01-01

Three parallel computational simulation methods are being developed at the LeRC Structural Mechanics Branch (SMB) for composite structures failure and life analysis: progressive fracture CODSTRAN; hierarchical methods for high-temperature composites; and probabilistic evaluation. Results to date demonstrate that these methods are effective in simulating composite structures failure/life/reliability.

Computational composite mechanics for aerospace propulsion structures

NASA Technical Reports Server (NTRS)

Chamis, C. C.

1986-01-01

Specialty methods are presented for the computational simulation of specific composite behavior. These methods encompass all aspects of composite mechanics, impact, progressive fracture and component specific simulation. Some of these methods are structured to computationally simulate, in parallel, the composite behavior and history from the initial fabrication through several missions and even to fracture. Select methods and typical results obtained from such simulations are described in detail in order to demonstrate the effectiveness of computationally simulating (1) complex composite structural behavior in general and (2) specific aerospace propulsion structural components in particular.

Computational composite mechanics for aerospace propulsion structures

NASA Technical Reports Server (NTRS)

Chamis, Christos C.

1987-01-01

Specialty methods are presented for the computational simulation of specific composite behavior. These methods encompass all aspects of composite mechanics, impact, progressive fracture and component specific simulation. Some of these methods are structured to computationally simulate, in parallel, the composite behavior and history from the initial frabrication through several missions and even to fracture. Select methods and typical results obtained from such simulations are described in detail in order to demonstrate the effectiveness of computationally simulating: (1) complex composite structural behavior in general, and (2) specific aerospace propulsion structural components in particular.

Improving the result of forcasting using reservoir and surface network simulation

NASA Astrophysics Data System (ADS)

Hendri, R. S.; Winarta, J.

2018-01-01

This study was aimed to get more representative results in production forcasting using integrated simulation in pipeline gathering system of X field. There are 5 main scenarios which consist of the production forecast of the existing condition, work over, and infill drilling. Then, it’s determined the best development scenario. The methods of this study is Integrated Reservoir Simulator and Pipeline Simulator so-calle as Integrated Reservoir and Surface Network Simulation. After well data result from reservoir simulator was then integrated with pipeline networking simulator’s to construct a new schedule, which was input for all simulation procedure. The well design result was done by well modeling simulator then exported into pipeline simulator. Reservoir prediction depends on the minimum value of Tubing Head Pressure (THP) for each well, where the pressure drop on the Gathering Network is not necessary calculated. The same scenario was done also for the single-reservoir simulation. Integration Simulation produces results approaching the actual condition of the reservoir and was confirmed by the THP profile, which difference between those two methods. The difference between integrated simulation compared to single-modeling simulation is 6-9%. The aimed of solving back-pressure problem in pipeline gathering system of X field is achieved.

Simulation study on discrete charge effects of SiNW biosensors according to bound target position using a 3D TCAD simulator.

PubMed

Chung, In-Young; Jang, Hyeri; Lee, Jieun; Moon, Hyunggeun; Seo, Sung Min; Kim, Dae Hwan

2012-02-17

We introduce a simulation method for the biosensor environment which treats the semiconductor and the electrolyte region together, using the well-established semiconductor 3D TCAD simulator tool. Using this simulation method, we conduct electrostatic simulations of SiNW biosensors with a more realistic target charge model where the target is described as a charged cube, randomly located across the nanowire surface, and analyze the Coulomb effect on the SiNW FET according to the position and distribution of the target charges. The simulation results show the considerable variation in the SiNW current according to the bound target positions, and also the dependence of conductance modulation on the polarity of target charges. This simulation method and the results can be utilized for analysis of the properties and behavior of the biosensor device, such as the sensing limit or the sensing resolution.

Applications of the Lattice Boltzmann Method to Complex and Turbulent Flows

NASA Technical Reports Server (NTRS)

Luo, Li-Shi; Qi, Dewei; Wang, Lian-Ping; Bushnell, Dennis M. (Technical Monitor)

2002-01-01

We briefly review the method of the lattice Boltzmann equation (LBE). We show the three-dimensional LBE simulation results for a non-spherical particle in Couette flow and 16 particles in sedimentation in fluid. We compare the LBE simulation of the three-dimensional homogeneous isotropic turbulence flow in a periodic cubic box of the size 1283 with the pseudo-spectral simulation, and find that the two results agree well with each other but the LBE method is more dissipative than the pseudo-spectral method in small scales, as expected.

Numerical simulation for the air entrainment of aerated flow with an improved multiphase SPH model

NASA Astrophysics Data System (ADS)

Wan, Hang; Li, Ran; Pu, Xunchi; Zhang, Hongwei; Feng, Jingjie

2017-11-01

Aerated flow is a complex hydraulic phenomenon that exists widely in the field of environmental hydraulics. It is generally characterised by large deformation and violent fragmentation of the free surface. Compared to Euler methods (volume of fluid (VOF) method or rigid-lid hypothesis method), the existing single-phase Smooth Particle Hydrodynamics (SPH) method has performed well for solving particle motion. A lack of research on interphase interaction and air concentration, however, has affected the application of SPH model. In our study, an improved multiphase SPH model is presented to simulate aeration flows. A drag force was included in the momentum equation to ensure accuracy of the air particle slip velocity. Furthermore, a calculation method for air concentration is developed to analyse the air entrainment characteristics. Two studies were used to simulate the hydraulic and air entrainment characteristics. And, compared with the experimental results, the simulation results agree with the experimental results well.

A method for the computational modeling of the physics of heart murmurs

NASA Astrophysics Data System (ADS)

Seo, Jung Hee; Bakhshaee, Hani; Garreau, Guillaume; Zhu, Chi; Andreou, Andreas; Thompson, William R.; Mittal, Rajat

2017-05-01

A computational method for direct simulation of the generation and propagation of blood flow induced sounds is proposed. This computational hemoacoustic method is based on the immersed boundary approach and employs high-order finite difference methods to resolve wave propagation and scattering accurately. The current method employs a two-step, one-way coupled approach for the sound generation and its propagation through the tissue. The blood flow is simulated by solving the incompressible Navier-Stokes equations using the sharp-interface immersed boundary method, and the equations corresponding to the generation and propagation of the three-dimensional elastic wave corresponding to the murmur are resolved with a high-order, immersed boundary based, finite-difference methods in the time-domain. The proposed method is applied to a model problem of aortic stenosis murmur and the simulation results are verified and validated by comparing with known solutions as well as experimental measurements. The murmur propagation in a realistic model of a human thorax is also simulated by using the computational method. The roles of hemodynamics and elastic wave propagation on the murmur are discussed based on the simulation results.

RuleMonkey: software for stochastic simulation of rule-based models

PubMed Central

2010-01-01

Background The system-level dynamics of many molecular interactions, particularly protein-protein interactions, can be conveniently represented using reaction rules, which can be specified using model-specification languages, such as the BioNetGen language (BNGL). A set of rules implicitly defines a (bio)chemical reaction network. The reaction network implied by a set of rules is often very large, and as a result, generation of the network implied by rules tends to be computationally expensive. Moreover, the cost of many commonly used methods for simulating network dynamics is a function of network size. Together these factors have limited application of the rule-based modeling approach. Recently, several methods for simulating rule-based models have been developed that avoid the expensive step of network generation. The cost of these "network-free" simulation methods is independent of the number of reactions implied by rules. Software implementing such methods is now needed for the simulation and analysis of rule-based models of biochemical systems. Results Here, we present a software tool called RuleMonkey, which implements a network-free method for simulation of rule-based models that is similar to Gillespie's method. The method is suitable for rule-based models that can be encoded in BNGL, including models with rules that have global application conditions, such as rules for intramolecular association reactions. In addition, the method is rejection free, unlike other network-free methods that introduce null events, i.e., steps in the simulation procedure that do not change the state of the reaction system being simulated. We verify that RuleMonkey produces correct simulation results, and we compare its performance against DYNSTOC, another BNGL-compliant tool for network-free simulation of rule-based models. We also compare RuleMonkey against problem-specific codes implementing network-free simulation methods. Conclusions RuleMonkey enables the simulation of rule-based models for which the underlying reaction networks are large. It is typically faster than DYNSTOC for benchmark problems that we have examined. RuleMonkey is freely available as a stand-alone application http://public.tgen.org/rulemonkey. It is also available as a simulation engine within GetBonNie, a web-based environment for building, analyzing and sharing rule-based models. PMID:20673321

Testing prediction methods: Earthquake clustering versus the Poisson model

USGS Publications Warehouse

Michael, A.J.

1997-01-01

Testing earthquake prediction methods requires statistical techniques that compare observed success to random chance. One technique is to produce simulated earthquake catalogs and measure the relative success of predicting real and simulated earthquakes. The accuracy of these tests depends on the validity of the statistical model used to simulate the earthquakes. This study tests the effect of clustering in the statistical earthquake model on the results. Three simulation models were used to produce significance levels for a VLF earthquake prediction method. As the degree of simulated clustering increases, the statistical significance drops. Hence, the use of a seismicity model with insufficient clustering can lead to overly optimistic results. A successful method must pass the statistical tests with a model that fully replicates the observed clustering. However, a method can be rejected based on tests with a model that contains insufficient clustering. U.S. copyright. Published in 1997 by the American Geophysical Union.

Computer simulation of reconstructed image for computer-generated holograms

NASA Astrophysics Data System (ADS)

Yasuda, Tomoki; Kitamura, Mitsuru; Watanabe, Masachika; Tsumuta, Masato; Yamaguchi, Takeshi; Yoshikawa, Hiroshi

2009-02-01

This report presents the results of computer simulation images for image-type Computer-Generated Holograms (CGHs) observable under white light fabricated with an electron beam lithography system. The simulated image is obtained by calculating wavelength and intensity of diffracted light traveling toward the viewing point from the CGH. Wavelength and intensity of the diffracted light are calculated using FFT image generated from interference fringe data. Parallax image of CGH corresponding to the viewing point can be easily obtained using this simulation method. Simulated image from interference fringe data was compared with reconstructed image of real CGH with an Electron Beam (EB) lithography system. According to the result, the simulated image resembled the reconstructed image of the CGH closely in shape, parallax, coloring and shade. And, in accordance with the shape of the light sources the simulated images which were changed in chroma saturation and blur by using two kinds of simulations: the several light sources method and smoothing method. In addition, as the applications of the CGH, full-color CGH and CGH with multiple images were simulated. The result was that the simulated images of those CGHs closely resembled the reconstructed image of real CGHs.

Simulation of the optical coating deposition

NASA Astrophysics Data System (ADS)

Grigoriev, Fedor; Sulimov, Vladimir; Tikhonravov, Alexander

2018-04-01

A brief review of the mathematical methods of thin-film growth simulation and results of their applications is presented. Both full-atomistic and multi-scale approaches that were used in the studies of thin-film deposition are considered. The results of the structural parameter simulation including density profiles, roughness, porosity, point defect concentration, and others are discussed. The application of the quantum level methods to the simulation of the thin-film electronic and optical properties is considered. Special attention is paid to the simulation of the silicon dioxide thin films.

The Kineticist’s Workbench: Combining Symbolic and Numerical Methods in the Simulation of Chemical Reaction Mechanisms

DTIC Science & Technology

1991-06-01

algorithms (for the analysis of mechanisms), traditional numerical simulation methods, and algorithms that examine the (continued on back) 14. SUBJECT TERMS ...7540-01-280.S500 )doo’c -O• 98 (; : 89) 2YB 󈧆 Block 13 continued: simulation results and reinterpret them in qualitative terms . Moreover...simulation results and reinterpret them in qualitative terms . Moreover, the Workbench can use symbolic procedures to help guide or simplify the task

NMR diffusion simulation based on conditional random walk.

PubMed

Gudbjartsson, H; Patz, S

1995-01-01

The authors introduce here a new, very fast, simulation method for free diffusion in a linear magnetic field gradient, which is an extension of the conventional Monte Carlo (MC) method or the convolution method described by Wong et al. (in 12th SMRM, New York, 1993, p.10). In earlier NMR-diffusion simulation methods, such as the finite difference method (FD), the Monte Carlo method, and the deterministic convolution method, the outcome of the calculations depends on the simulation time step. In the authors' method, however, the results are independent of the time step, although, in the convolution method the step size has to be adequate for spins to diffuse to adjacent grid points. By always selecting the largest possible time step the computation time can therefore be reduced. Finally the authors point out that in simple geometric configurations their simulation algorithm can be used to reduce computation time in the simulation of restricted diffusion.

A multiscale approach to accelerate pore-scale simulation of porous electrodes

NASA Astrophysics Data System (ADS)

Zheng, Weibo; Kim, Seung Hyun

2017-04-01

A new method to accelerate pore-scale simulation of porous electrodes is presented. The method combines the macroscopic approach with pore-scale simulation by decomposing a physical quantity into macroscopic and local variations. The multiscale method is applied to the potential equation in pore-scale simulation of a Proton Exchange Membrane Fuel Cell (PEMFC) catalyst layer, and validated with the conventional approach for pore-scale simulation. Results show that the multiscale scheme substantially reduces the computational cost without sacrificing accuracy.

Multiscale optical simulation settings: challenging applications handled with an iterative ray-tracing FDTD interface method.

PubMed

Leiner, Claude; Nemitz, Wolfgang; Schweitzer, Susanne; Kuna, Ladislav; Wenzl, Franz P; Hartmann, Paul; Satzinger, Valentin; Sommer, Christian

2016-03-20

We show that with an appropriate combination of two optical simulation techniques-classical ray-tracing and the finite difference time domain method-an optical device containing multiple diffractive and refractive optical elements can be accurately simulated in an iterative simulation approach. We compare the simulation results with experimental measurements of the device to discuss the applicability and accuracy of our iterative simulation procedure.

Molecular dynamics simulation of a piston driven shock wave in a hard sphere gas. Final Contractor ReportPh.D. Thesis

NASA Technical Reports Server (NTRS)

Woo, Myeung-Jouh; Greber, Isaac

1995-01-01

Molecular dynamics simulation is used to study the piston driven shock wave at Mach 1.5, 3, and 10. A shock tube, whose shape is a circular cylinder, is filled with hard sphere molecules having a Maxwellian thermal velocity distribution and zero mean velocity. The piston moves and a shock wave is generated. All collisions are specular, including those between the molecules and the computational boundaries, so that the shock development is entirely causal, with no imposed statistics. The structure of the generated shock is examined in detail, and the wave speed; profiles of density, velocity, and temperature; and shock thickness are determined. The results are compared with published results of other methods, especially the direct simulation Monte-Carlo method. Property profiles are similar to those generated by direct simulation Monte-Carlo method. The shock wave thicknesses are smaller than the direct simulation Monte-Carlo results, but larger than those of the other methods. Simulation of a shock wave, which is one-dimensional, is a severe test of the molecular dynamics method, which is always three-dimensional. A major challenge of the thesis is to examine the capability of the molecular dynamics methods by choosing a difficult task.

Monte Carlo method for photon heating using temperature-dependent optical properties.

PubMed

Slade, Adam Broadbent; Aguilar, Guillermo

2015-02-01

The Monte Carlo method for photon transport is often used to predict the volumetric heating that an optical source will induce inside a tissue or material. This method relies on constant (with respect to temperature) optical properties, specifically the coefficients of scattering and absorption. In reality, optical coefficients are typically temperature-dependent, leading to error in simulation results. The purpose of this study is to develop a method that can incorporate variable properties and accurately simulate systems where the temperature will greatly vary, such as in the case of laser-thawing of frozen tissues. A numerical simulation was developed that utilizes the Monte Carlo method for photon transport to simulate the thermal response of a system that allows temperature-dependent optical and thermal properties. This was done by combining traditional Monte Carlo photon transport with a heat transfer simulation to provide a feedback loop that selects local properties based on current temperatures, for each moment in time. Additionally, photon steps are segmented to accurately obtain path lengths within a homogenous (but not isothermal) material. Validation of the simulation was done using comparisons to established Monte Carlo simulations using constant properties, and a comparison to the Beer-Lambert law for temperature-variable properties. The simulation is able to accurately predict the thermal response of a system whose properties can vary with temperature. The difference in results between variable-property and constant property methods for the representative system of laser-heated silicon can become larger than 100K. This simulation will return more accurate results of optical irradiation absorption in a material which undergoes a large change in temperature. This increased accuracy in simulated results leads to better thermal predictions in living tissues and can provide enhanced planning and improved experimental and procedural outcomes. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

Study on method to simulate light propagation on tissue with characteristics of radial-beam LED based on Monte-Carlo method.

PubMed

Song, Sangha; Elgezua, Inko; Kobayashi, Yo; Fujie, Masakatsu G

2013-01-01

In biomedical, Monte-carlo simulation is commonly used for simulation of light diffusion in tissue. But, most of previous studies did not consider a radial beam LED as light source. Therefore, we considered characteristics of a radial beam LED and applied them on MC simulation as light source. In this paper, we consider 3 characteristics of radial beam LED. The first is an initial launch area of photons. The second is an incident angle of a photon at an initial photon launching area. The third is the refraction effect according to contact area between LED and a turbid medium. For the verification of the MC simulation, we compared simulation and experimental results. The average of the correlation coefficient between simulation and experimental results is 0.9954. Through this study, we show an effective method to simulate light diffusion on tissue with characteristics for radial beam LED based on MC simulation.

A regularized vortex-particle mesh method for large eddy simulation

NASA Astrophysics Data System (ADS)

Spietz, H. J.; Walther, J. H.; Hejlesen, M. M.

2017-11-01

We present recent developments of the remeshed vortex particle-mesh method for simulating incompressible fluid flow. The presented method relies on a parallel higher-order FFT based solver for the Poisson equation. Arbitrary high order is achieved through regularization of singular Green's function solutions to the Poisson equation and recently we have derived novel high order solutions for a mixture of open and periodic domains. With this approach the simulated variables may formally be viewed as the approximate solution to the filtered Navier Stokes equations, hence we use the method for Large Eddy Simulation by including a dynamic subfilter-scale model based on test-filters compatible with the aforementioned regularization functions. Further the subfilter-scale model uses Lagrangian averaging, which is a natural candidate in light of the Lagrangian nature of vortex particle methods. A multiresolution variation of the method is applied to simulate the benchmark problem of the flow past a square cylinder at Re = 22000 and the obtained results are compared to results from the literature.

Ultrasonic Phased Array Inspection Experiments and Simulations for AN Isogrid Structural Element with Cracks

NASA Astrophysics Data System (ADS)

Roth, D. J.; Tokars, R. P.; Martin, R. E.; Rauser, R. W.; Aldrin, J. C.; Schumacher, E. J.

2010-02-01

In this investigation, a T-shaped aluminum alloy isogrid stiffener element used in aerospace applications was inspected with ultrasonic phased array methods. The isogrid stiffener element had various crack configurations emanating from bolt holes. Computational simulation methods were used to mimic the experiments in order to help understand experimental results. The results of this study indicate that it is at least partly feasible to interrogate this type of geometry with the given flaw configurations using phased array ultrasonics. The simulation methods were critical in helping explain the experimental results and, with some limitation, can be used to predict inspection results.

Numerical simulations of motion-insensitive diffusion imaging based on the distant dipolar field effects.

PubMed

Lin, Tao; Sun, Huijun; Chen, Zhong; You, Rongyi; Zhong, Jianhui

2007-12-01

Diffusion weighting in MRI is commonly achieved with the pulsed-gradient spin-echo (PGSE) method. When combined with spin-warping image formation, this method often results in ghosts due to the sample's macroscopic motion. It has been shown experimentally (Kennedy and Zhong, MRM 2004;52:1-6) that these motion artifacts can be effectively eliminated by the distant dipolar field (DDF) method, which relies on the refocusing of spatially modulated transverse magnetization by the DDF within the sample itself. In this report, diffusion-weighted images (DWIs) using both DDF and PGSE methods in the presence of macroscopic sample motion were simulated. Numerical simulation results quantify the dependence of signals in DWI on several key motion parameters and demonstrate that the DDF DWIs are much less sensitive to macroscopic sample motion than the traditional PGSE DWIs. The results also show that the dipolar correlation distance (d(c)) can alter contrast in DDF DWIs. The simulated results are in good agreement with the experimental results reported previously.

Two inviscid computational simulations of separated flow about airfoils

NASA Technical Reports Server (NTRS)

Barnwell, R. W.

1976-01-01

Two inviscid computational simulations of separated flow about airfoils are described. The basic computational method is the line relaxation finite-difference method. Viscous separation is approximated with inviscid free-streamline separation. The point of separation is specified, and the pressure in the separation region is calculated. In the first simulation, the empiricism of constant pressure in the separation region is employed. This empiricism is easier to implement with the present method than with singularity methods. In the second simulation, acoustic theory is used to determine the pressure in the separation region. The results of both simulations are compared with experiment.

Identification of hydraulic conductivity structure in sand and gravel aquifers: Cape Cod data set

USGS Publications Warehouse

Eggleston, J.R.; Rojstaczer, S.A.; Peirce, J.J.

1996-01-01

This study evaluates commonly used geostatistical methods to assess reproduction of hydraulic conductivity (K) structure and sensitivity under limiting amounts of data. Extensive conductivity measurements from the Cape Cod sand and gravel aquifer are used to evaluate two geostatistical estimation methods, conditional mean as an estimate and ordinary kriging, and two stochastic simulation methods, simulated annealing and sequential Gaussian simulation. Our results indicate that for relatively homogeneous sand and gravel aquifers such as the Cape Cod aquifer, neither estimation methods nor stochastic simulation methods give highly accurate point predictions of hydraulic conductivity despite the high density of collected data. Although the stochastic simulation methods yielded higher errors than the estimation methods, the stochastic simulation methods yielded better reproduction of the measured In (K) distribution and better reproduction of local contrasts in In (K). The inability of kriging to reproduce high In (K) values, as reaffirmed by this study, provides a strong instigation for choosing stochastic simulation methods to generate conductivity fields when performing fine-scale contaminant transport modeling. Results also indicate that estimation error is relatively insensitive to the number of hydraulic conductivity measurements so long as more than a threshold number of data are used to condition the realizations. This threshold occurs for the Cape Cod site when there are approximately three conductivity measurements per integral volume. The lack of improvement with additional data suggests that although fine-scale hydraulic conductivity structure is evident in the variogram, it is not accurately reproduced by geostatistical estimation methods. If the Cape Cod aquifer spatial conductivity characteristics are indicative of other sand and gravel deposits, then the results on predictive error versus data collection obtained here have significant practical consequences for site characterization. Heavily sampled sand and gravel aquifers, such as Cape Cod and Borden, may have large amounts of redundant data, while in more common real world settings, our results suggest that denser data collection will likely improve understanding of permeability structure.

Optical simulation of flying targets using physically based renderer

NASA Astrophysics Data System (ADS)

Cheng, Ye; Zheng, Quan; Peng, Junkai; Lv, Pin; Zheng, Changwen

2018-02-01

The simulation of aerial flying targets is widely needed in many fields. This paper proposes a physically based method for optical simulation of flying targets. In the first step, three-dimensional target models are built and the motion speed and direction are defined. Next, the material of the outward appearance of a target is also simulated. Then the illumination conditions are defined. After all definitions are given, all settings are encoded in a description file. Finally, simulated results are generated by Monte Carlo ray tracing in a physically based renderer. Experiments show that this method is able to simulate materials, lighting and motion blur for flying targets, and it can generate convincing and highquality simulation results.

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.

Parallel tempering for the traveling salesman problem

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

Percus, Allon; Wang, Richard; Hyman, Jeffrey

We explore the potential of parallel tempering as a combinatorial optimization method, applying it to the traveling salesman problem. We compare simulation results of parallel tempering with a benchmark implementation of simulated annealing, and study how different choices of parameters affect the relative performance of the two methods. We find that a straightforward implementation of parallel tempering can outperform simulated annealing in several crucial respects. When parameters are chosen appropriately, both methods yield close approximation to the actual minimum distance for an instance with 200 nodes. However, parallel tempering yields more consistently accurate results when a series of independent simulationsmore » are performed. Our results suggest that parallel tempering might offer a simple but powerful alternative to simulated annealing for combinatorial optimization problems.« less

Effective description of a 3D object for photon transportation in Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Suganuma, R.; Ogawa, K.

2000-06-01

Photon transport simulation by means of the Monte Carlo method is an indispensable technique for examining scatter and absorption correction methods in SPECT and PET. The authors have developed a method for object description with maximum size regions (maximum rectangular regions: MRRs) to speed up photon transport simulation, and compared the computation time with that for conventional object description methods, a voxel-based (VB) method and an octree method, in the simulations of two kinds of phantoms. The simulation results showed that the computation time with the proposed method became about 50% of that with the VD method and about 70% of that with the octree method for a high resolution MCAT phantom. Here, details of the expansion of the MRR method to three dimensions are given. Moreover, the effectiveness of the proposed method was compared with the VB and octree methods.

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.

Acceleration of discrete stochastic biochemical simulation using GPGPU.

PubMed

Sumiyoshi, Kei; Hirata, Kazuki; Hiroi, Noriko; Funahashi, Akira

2015-01-01

For systems made up of a small number of molecules, such as a biochemical network in a single cell, a simulation requires a stochastic approach, instead of a deterministic approach. The stochastic simulation algorithm (SSA) simulates the stochastic behavior of a spatially homogeneous system. Since stochastic approaches produce different results each time they are used, multiple runs are required in order to obtain statistical results; this results in a large computational cost. We have implemented a parallel method for using SSA to simulate a stochastic model; the method uses a graphics processing unit (GPU), which enables multiple realizations at the same time, and thus reduces the computational time and cost. During the simulation, for the purpose of analysis, each time course is recorded at each time step. A straightforward implementation of this method on a GPU is about 16 times faster than a sequential simulation on a CPU with hybrid parallelization; each of the multiple simulations is run simultaneously, and the computational tasks within each simulation are parallelized. We also implemented an improvement to the memory access and reduced the memory footprint, in order to optimize the computations on the GPU. We also implemented an asynchronous data transfer scheme to accelerate the time course recording function. To analyze the acceleration of our implementation on various sizes of model, we performed SSA simulations on different model sizes and compared these computation times to those for sequential simulations with a CPU. When used with the improved time course recording function, our method was shown to accelerate the SSA simulation by a factor of up to 130.

Acceleration of discrete stochastic biochemical simulation using GPGPU

PubMed Central

Sumiyoshi, Kei; Hirata, Kazuki; Hiroi, Noriko; Funahashi, Akira

2015-01-01

For systems made up of a small number of molecules, such as a biochemical network in a single cell, a simulation requires a stochastic approach, instead of a deterministic approach. The stochastic simulation algorithm (SSA) simulates the stochastic behavior of a spatially homogeneous system. Since stochastic approaches produce different results each time they are used, multiple runs are required in order to obtain statistical results; this results in a large computational cost. We have implemented a parallel method for using SSA to simulate a stochastic model; the method uses a graphics processing unit (GPU), which enables multiple realizations at the same time, and thus reduces the computational time and cost. During the simulation, for the purpose of analysis, each time course is recorded at each time step. A straightforward implementation of this method on a GPU is about 16 times faster than a sequential simulation on a CPU with hybrid parallelization; each of the multiple simulations is run simultaneously, and the computational tasks within each simulation are parallelized. We also implemented an improvement to the memory access and reduced the memory footprint, in order to optimize the computations on the GPU. We also implemented an asynchronous data transfer scheme to accelerate the time course recording function. To analyze the acceleration of our implementation on various sizes of model, we performed SSA simulations on different model sizes and compared these computation times to those for sequential simulations with a CPU. When used with the improved time course recording function, our method was shown to accelerate the SSA simulation by a factor of up to 130. PMID:25762936

Comparison of Three Methods of Calculation, Experimental and Monte Carlo Simulation in Investigation of Organ Doses (Thyroid, Sternum, Cervical Vertebra) in Radioiodine Therapy

PubMed Central

Shahbazi-Gahrouei, Daryoush; Ayat, Saba

2012-01-01

Radioiodine therapy is an effective method for treating thyroid cancer carcinoma, but it has some affects on normal tissues, hence dosimetry of vital organs is important to weigh the risks and benefits of this method. The aim of this study is to measure the absorbed doses of important organs by Monte Carlo N Particle (MCNP) simulation and comparing the results of different methods of dosimetry by performing a t-paired test. To calculate the absorbed dose of thyroid, sternum, and cervical vertebra using the MCNP code, *F8 tally was used. Organs were simulated by using a neck phantom and Medical Internal Radiation Dosimetry (MIRD) method. Finally, the results of MCNP, MIRD, and Thermoluminescent dosimeter (TLD) measurements were compared by SPSS software. The absorbed dose obtained by Monte Carlo simulations for 100, 150, and 175 mCi administered 131I was found to be 388.0, 427.9, and 444.8 cGy for thyroid, 208.7, 230.1, and 239.3 cGy for sternum and 272.1, 299.9, and 312.1 cGy for cervical vertebra. The results of paired t-test were 0.24 for comparing TLD dosimetry and MIRD calculation, 0.80 for MCNP simulation and MIRD, and 0.19 for TLD and MCNP. The results showed no significant differences among three methods of Monte Carlo simulations, MIRD calculation and direct experimental dosimetry using TLD. PMID:23717806

A hybrid method for flood simulation in small catchments combining hydrodynamic and hydrological techniques

NASA Astrophysics Data System (ADS)

Bellos, Vasilis; Tsakiris, George

2016-09-01

The study presents a new hybrid method for the simulation of flood events in small catchments. It combines a physically-based two-dimensional hydrodynamic model and the hydrological unit hydrograph theory. Unit hydrographs are derived using the FLOW-R2D model which is based on the full form of two-dimensional Shallow Water Equations, solved by a modified McCormack numerical scheme. The method is tested at a small catchment in a suburb of Athens-Greece for a storm event which occurred in February 2013. The catchment is divided into three friction zones and unit hydrographs of 15 and 30 min are produced. The infiltration process is simulated by the empirical Kostiakov equation and the Green-Ampt model. The results from the implementation of the proposed hybrid method are compared with recorded data at the hydrometric station at the outlet of the catchment and the results derived from the fully hydrodynamic model FLOW-R2D. It is concluded that for the case studied, the proposed hybrid method produces results close to those of the fully hydrodynamic simulation at substantially shorter computational time. This finding, if further verified in a variety of case studies, can be useful in devising effective hybrid tools for the two-dimensional flood simulations, which are lead to accurate and considerably faster results than those achieved by the fully hydrodynamic simulations.

Price of gasoline: forecasting comparisons. [Box-Jenkins, econometric, and regression methods

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

Bopp, A.E.; Neri, J.A.

Gasoline prices are simulated using three popular forecasting methodologies: A Box--Jenkins type method, an econometric method, and a regression method. One-period-ahead and 18-period-ahead comparisons are made. For the one-period-ahead method, a Box--Jenkins type time-series model simulated best, although all do well. However, for the 18-period simulation, the econometric and regression methods perform substantially better than the Box-Jenkins formulation. A rationale for and implications of these results ae discussed. 11 references.

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.

Interval sampling methods and measurement error: a computer simulation.

PubMed

Wirth, Oliver; Slaven, James; Taylor, Matthew A

2014-01-01

A simulation study was conducted to provide a more thorough account of measurement error associated with interval sampling methods. A computer program simulated the application of momentary time sampling, partial-interval recording, and whole-interval recording methods on target events randomly distributed across an observation period. The simulation yielded measures of error for multiple combinations of observation period, interval duration, event duration, and cumulative event duration. The simulations were conducted up to 100 times to yield measures of error variability. Although the present simulation confirmed some previously reported characteristics of interval sampling methods, it also revealed many new findings that pertain to each method's inherent strengths and weaknesses. The analysis and resulting error tables can help guide the selection of the most appropriate sampling method for observation-based behavioral assessments. © Society for the Experimental Analysis of Behavior.

Implementation of unsteady sampling procedures for the parallel direct simulation Monte Carlo method

NASA Astrophysics Data System (ADS)

Cave, H. M.; Tseng, K.-C.; Wu, J.-S.; Jermy, M. C.; Huang, J.-C.; Krumdieck, S. P.

2008-06-01

An unsteady sampling routine for a general parallel direct simulation Monte Carlo method called PDSC is introduced, allowing the simulation of time-dependent flow problems in the near continuum range. A post-processing procedure called DSMC rapid ensemble averaging method (DREAM) is developed to improve the statistical scatter in the results while minimising both memory and simulation time. This method builds an ensemble average of repeated runs over small number of sampling intervals prior to the sampling point of interest by restarting the flow using either a Maxwellian distribution based on macroscopic properties for near equilibrium flows (DREAM-I) or output instantaneous particle data obtained by the original unsteady sampling of PDSC for strongly non-equilibrium flows (DREAM-II). The method is validated by simulating shock tube flow and the development of simple Couette flow. Unsteady PDSC is found to accurately predict the flow field in both cases with significantly reduced run-times over single processor code and DREAM greatly reduces the statistical scatter in the results while maintaining accurate particle velocity distributions. Simulations are then conducted of two applications involving the interaction of shocks over wedges. The results of these simulations are compared to experimental data and simulations from the literature where there these are available. In general, it was found that 10 ensembled runs of DREAM processing could reduce the statistical uncertainty in the raw PDSC data by 2.5-3.3 times, based on the limited number of cases in the present study.

[Parameter sensitivity of simulating net primary productivity of Larix olgensis forest based on BIOME-BGC model].

PubMed

He, Li-hong; Wang, Hai-yan; Lei, Xiang-dong

2016-02-01

Model based on vegetation ecophysiological process contains many parameters, and reasonable parameter values will greatly improve simulation ability. Sensitivity analysis, as an important method to screen out the sensitive parameters, can comprehensively analyze how model parameters affect the simulation results. In this paper, we conducted parameter sensitivity analysis of BIOME-BGC model with a case study of simulating net primary productivity (NPP) of Larix olgensis forest in Wangqing, Jilin Province. First, with the contrastive analysis between field measurement data and the simulation results, we tested the BIOME-BGC model' s capability of simulating the NPP of L. olgensis forest. Then, Morris and EFAST sensitivity methods were used to screen the sensitive parameters that had strong influence on NPP. On this basis, we also quantitatively estimated the sensitivity of the screened parameters, and calculated the global, the first-order and the second-order sensitivity indices. The results showed that the BIOME-BGC model could well simulate the NPP of L. olgensis forest in the sample plot. The Morris sensitivity method provided a reliable parameter sensitivity analysis result under the condition of a relatively small sample size. The EFAST sensitivity method could quantitatively measure the impact of simulation result of a single parameter as well as the interaction between the parameters in BIOME-BGC model. The influential sensitive parameters for L. olgensis forest NPP were new stem carbon to new leaf carbon allocation and leaf carbon to nitrogen ratio, the effect of their interaction was significantly greater than the other parameter' teraction effect.

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.

3D simulation of friction stir welding based on movable cellular automaton method

NASA Astrophysics Data System (ADS)

Eremina, Galina M.

2017-12-01

The paper is devoted to a 3D computer simulation of the peculiarities of material flow taking place in friction stir welding (FSW). The simulation was performed by the movable cellular automaton (MCA) method, which is a representative of particle methods in mechanics. Commonly, the flow of material in FSW is simulated based on computational fluid mechanics, assuming the material as continuum and ignoring its structure. The MCA method considers a material as an ensemble of bonded particles. The rupture of interparticle bonds and the formation of new bonds enable simulations of crack nucleation and healing as well as mas mixing and microwelding. The simulation results showed that using pins of simple shape (cylinder, cone, and pyramid) without a shoulder results in small displacements of plasticized material in workpiece thickness directions. Nevertheless, the optimal ratio of longitudinal velocity to rotational speed makes it possible to transport the welded material around the pin several times and to produce a joint of good quality.

The 3-D numerical simulation research of vacuum injector for linear induction accelerator

NASA Astrophysics Data System (ADS)

Liu, Dagang; Xie, Mengjun; Tang, Xinbing; Liao, Shuqing

2017-01-01

Simulation method for voltage in-feed and electron injection of vacuum injector is given, and verification of the simulated voltage and current is carried out. The numerical simulation for the magnetic field of solenoid is implemented, and a comparative analysis is conducted between the simulation results and experimental results. A semi-implicit difference algorithm is adopted to suppress the numerical noise, and a parallel acceleration algorithm is used for increasing the computation speed. The RMS emittance calculation method of the beam envelope equations is analyzed. In addition, the simulated results of RMS emittance are compared with the experimental data. Finally, influences of the ferromagnetic rings on the radial and axial magnetic fields of solenoid as well as the emittance of beam are studied.

On the statistical equivalence of restrained-ensemble simulations with the maximum entropy method

PubMed Central

Roux, Benoît; Weare, Jonathan

2013-01-01

An issue of general interest in computer simulations is to incorporate information from experiments into a structural model. An important caveat in pursuing this goal is to avoid corrupting the resulting model with spurious and arbitrary biases. While the problem of biasing thermodynamic ensembles can be formulated rigorously using the maximum entropy method introduced by Jaynes, the approach can be cumbersome in practical applications with the need to determine multiple unknown coefficients iteratively. A popular alternative strategy to incorporate the information from experiments is to rely on restrained-ensemble molecular dynamics simulations. However, the fundamental validity of this computational strategy remains in question. Here, it is demonstrated that the statistical distribution produced by restrained-ensemble simulations is formally consistent with the maximum entropy method of Jaynes. This clarifies the underlying conditions under which restrained-ensemble simulations will yield results that are consistent with the maximum entropy method. PMID:23464140

Explicit finite-difference simulation of optical integrated devices on massive parallel computers.

PubMed

Sterkenburgh, T; Michels, R M; Dress, P; Franke, H

1997-02-20

An explicit method for the numerical simulation of optical integrated circuits by means of the finite-difference time-domain (FDTD) method is presented. This method, based on an explicit solution of Maxwell's equations, is well established in microwave technology. Although the simulation areas are small, we verified the behavior of three interesting problems, especially nonparaxial problems, with typical aspects of integrated optical devices. Because numerical losses are within acceptable limits, we suggest the use of the FDTD method to achieve promising quantitative simulation results.

Verification of Eulerian-Eulerian and Eulerian-Lagrangian simulations for fluid-particle flows

NASA Astrophysics Data System (ADS)

Kong, Bo; Patel, Ravi G.; Capecelatro, Jesse; Desjardins, Olivier; Fox, Rodney O.

2017-11-01

In this work, we study the performance of three simulation techniques for fluid-particle flows: (1) a volume-filtered Euler-Lagrange approach (EL), (2) a quadrature-based moment method using the anisotropic Gaussian closure (AG), and (3) a traditional two-fluid model. By simulating two problems: particles in frozen homogeneous isotropic turbulence (HIT), and cluster-induced turbulence (CIT), the convergence of the methods under grid refinement is found to depend on the simulation method and the specific problem, with CIT simulations facing fewer difficulties than HIT. Although EL converges under refinement for both HIT and CIT, its statistical results exhibit dependence on the techniques used to extract statistics for the particle phase. For HIT, converging both EE methods (TFM and AG) poses challenges, while for CIT, AG and EL produce similar results. Overall, all three methods face challenges when trying to extract converged, parameter-independent statistics due to the presence of shocks in the particle phase. National Science Foundation and National Energy Technology Laboratory.

RCWA and FDTD modeling of light emission from internally structured OLEDs.

PubMed

Callens, Michiel Koen; Marsman, Herman; Penninck, Lieven; Peeters, Patrick; de Groot, Harry; ter Meulen, Jan Matthijs; Neyts, Kristiaan

2014-05-05

We report on the fabrication and simulation of a green OLED with an Internal Light Extraction (ILE) layer. The optical behavior of these devices is simulated using both Rigorous Coupled Wave Analysis (RCWA) and Finite Difference Time-Domain (FDTD) methods. Results obtained using these two different techniques show excellent agreement and predict the experimental results with good precision. By verifying the validity of both simulation methods on the internal light extraction structure we pave the way to optimization of ILE layers using either of these methods.

Car-to-pedestrian collision reconstruction with injury as an evaluation index.

PubMed

Weng, Yiliu; Jin, Xianlong; Zhao, Zhijie; Zhang, Xiaoyun

2010-07-01

Reconstruction of accidents is currently considered as a useful means in the analysis of accidents. By multi-body dynamics and numerical methods, and by adopting vehicle and pedestrian models, the scenario of the crash can often be simulated. When reconstructing the collisions, questions often arise regarding the criteria for the evaluation of simulation results. This paper proposes a reconstruction method for car-to-pedestrian collisions based on injuries of the pedestrians. In this method, pedestrian injury becomes a critical index in judging the correctness of the reconstruction result and guiding the simulation process. Application of this method to a real accident case is also presented in this paper. The study showed a good agreement between injuries obtained by numerical simulation and that by forensic identification. Copyright 2010 Elsevier Ltd. All rights reserved.

Simulation of temperature field for temperature-controlled radio frequency ablation using a hyperbolic bioheat equation and temperature-varied voltage calibration: a liver-mimicking phantom study.

PubMed

Zhang, Man; Zhou, Zhuhuang; Wu, Shuicai; Lin, Lan; Gao, Hongjian; Feng, Yusheng

2015-12-21

This study aims at improving the accuracy of temperature simulation for temperature-controlled radio frequency ablation (RFA). We proposed a new voltage-calibration method in the simulation and investigated the feasibility of a hyperbolic bioheat equation (HBE) in the RFA simulation with longer durations and higher power. A total of 40 RFA experiments was conducted in a liver-mimicking phantom. Four mathematical models with multipolar electrodes were developed by the finite element method in COMSOL software: HBE with/without voltage calibration, and the Pennes bioheat equation (PBE) with/without voltage calibration. The temperature-varied voltage calibration used in the simulation was calculated from an experimental power output and temperature-dependent resistance of liver tissue. We employed the HBE in simulation by considering the delay time τ of 16 s. First, for simulations by each kind of bioheat equation (PBE or HBE), we compared the differences between the temperature-varied voltage-calibration and the fixed-voltage values used in the simulations. Then, the comparisons were conducted between the PBE and the HBE in the simulations with temperature-varied voltage calibration. We verified the simulation results by experimental temperature measurements on nine specific points of the tissue phantom. The results showed that: (1) the proposed voltage-calibration method improved the simulation accuracy of temperature-controlled RFA for both the PBE and the HBE, and (2) for temperature-controlled RFA simulation with the temperature-varied voltage calibration, the HBE method was 0.55 °C more accurate than the PBE method. The proposed temperature-varied voltage calibration may be useful in temperature field simulations of temperature-controlled RFA. Besides, the HBE may be used as an alternative in the simulation of long-duration high-power RFA.

Simulation of Mirror Electron Microscopy Caustic Images in Three-Dimensions

NASA Astrophysics Data System (ADS)

Kennedy, S. M.; Zheng, C. X.; Jesson, D. E.

A full, three-dimensional (3D) ray tracing approach is developed to simulate the caustics visible in mirror electron microscopy (MEM). The method reproduces MEM image contrast resulting from 3D surface relief. To illustrate the potential of the simulation methods, we study the evolution of crater contrast associated with a movie of GaAs structures generated by the droplet epitaxy technique. Specifically, we simulate the image contrast resulting from both a precursor stage and the final crater morphology which is consistent with an inverted pyramid consisting of (111) facet walls. The method therefore facilities the study of how self-assembled quantum structures evolve with time and, in particular, the development of anisotropic features including faceting.

Molecular dynamics simulation of highly charged proteins: Comparison of the particle-particle particle-mesh and reaction field methods for the calculation of electrostatic interactions

PubMed Central

Gargallo, Raimundo; Hünenberger, Philippe H.; Avilés, Francesc X.; Oliva, Baldomero

2003-01-01

Molecular dynamics (MD) simulations of the activation domain of porcine procarboxypeptidase B (ADBp) were performed to examine the effect of using the particle-particle particle-mesh (P3M) or the reaction field (RF) method for calculating electrostatic interactions in simulations of highly charged proteins. Several structural, thermodynamic, and dynamic observables were derived from the MD trajectories, including estimated entropies and solvation free energies and essential dynamics (ED). The P3M method leads to slightly higher atomic positional fluctuations and deviations from the crystallographic structure, along with somewhat lower values of the total energy and solvation free energy. However, the ED analysis of the system leads to nearly identical results for both simulations. Because of the strong similarity between the results, both methods appear well suited for the simulation of highly charged globular proteins in explicit solvent. However, the lower computational demand of the RF method in the present implementation represents a clear advantage over the P3M method. PMID:14500874

Comparison of Numerical Modeling Methods for Soil Vibration Cutting

NASA Astrophysics Data System (ADS)

Jiang, Jiandong; Zhang, Enguang

2018-01-01

In this paper, we studied the appropriate numerical simulation method for vibration soil cutting. Three numerical simulation methods, commonly used for uniform speed soil cutting, Lagrange, ALE and DEM, are analyzed. Three models of vibration soil cutting simulation model are established by using ls-dyna.The applicability of the three methods to this problem is analyzed in combination with the model mechanism and simulation results. Both the Lagrange method and the DEM method can show the force oscillation of the tool and the large deformation of the soil in the vibration cutting. Lagrange method shows better effect of soil debris breaking. Because of the poor stability of ALE method, it is not suitable to use soil vibration cutting problem.

Partial molar enthalpies and reaction enthalpies from equilibrium molecular dynamics simulation

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

Schnell, Sondre K.; Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720; Department of Chemistry, Faculty of Natural Science and Technology, Norwegian University of Science and Technology, 4791 Trondheim

2014-10-14

We present a new molecular simulation technique for determining partial molar enthalpies in mixtures of gases and liquids from single simulations, without relying on particle insertions, deletions, or identity changes. The method can also be applied to systems with chemical reactions. We demonstrate our method for binary mixtures of Weeks-Chandler-Anderson particles by comparing with conventional simulation techniques, as well as for a simple model that mimics a chemical reaction. The method considers small subsystems inside a large reservoir (i.e., the simulation box), and uses the construction of Hill to compute properties in the thermodynamic limit from small-scale fluctuations. Results obtainedmore » with the new method are in excellent agreement with those from previous methods. Especially for modeling chemical reactions, our method can be a valuable tool for determining reaction enthalpies directly from a single MD simulation.« less

Simulation of spacecraft attitude dynamics using TREETOPS and model-specific computer Codes

NASA Technical Reports Server (NTRS)

Cochran, John E.; No, T. S.; Fitz-Coy, Norman G.

1989-01-01

The simulation of spacecraft attitude dynamics and control using the generic, multi-body code called TREETOPS and other codes written especially to simulate particular systems is discussed. Differences in the methods used to derive equations of motion--Kane's method for TREETOPS and the Lagrangian and Newton-Euler methods, respectively, for the other two codes--are considered. Simulation results from the TREETOPS code are compared with those from the other two codes for two example systems. One system is a chain of rigid bodies; the other consists of two rigid bodies attached to a flexible base body. Since the computer codes were developed independently, consistent results serve as a verification of the correctness of all the programs. Differences in the results are discussed. Results for the two-rigid-body, one-flexible-body system are useful also as information on multi-body, flexible, pointing payload dynamics.

Perspectives on the simulation of protein–surface interactions using empirical force field methods

PubMed Central

Latour, Robert A.

2014-01-01

Protein–surface interactions are of fundamental importance for a broad range of applications in the fields of biomaterials and biotechnology. Present experimental methods are limited in their ability to provide a comprehensive depiction of these interactions at the atomistic level. In contrast, empirical force field based simulation methods inherently provide the ability to predict and visualize protein–surface interactions with full atomistic detail. These methods, however, must be carefully developed, validated, and properly applied before confidence can be placed in results from the simulations. In this perspectives paper, I provide an overview of the critical aspects that I consider being of greatest importance for the development of these methods, with a focus on the research that my combined experimental and molecular simulation groups have conducted over the past decade to address these issues. These critical issues include the tuning of interfacial force field parameters to accurately represent the thermodynamics of interfacial behavior, adequate sampling of these types of complex molecular systems to generate results that can be comparable with experimental data, and the generation of experimental data that can be used for simulation results evaluation and validation. PMID:25028242

A novel method of multi-scale simulation of macro-scale deformation and microstructure evolution on metal forming

NASA Astrophysics Data System (ADS)

Huang, Shiquan; Yi, Youping; Li, Pengchuan

2011-05-01

In recent years, multi-scale simulation technique of metal forming is gaining significant attention for prediction of the whole deformation process and microstructure evolution of product. The advances of numerical simulation at macro-scale level on metal forming are remarkable and the commercial FEM software, such as Deform2D/3D, has found a wide application in the fields of metal forming. However, the simulation method of multi-scale has little application due to the non-linearity of microstructure evolution during forming and the difficulty of modeling at the micro-scale level. This work deals with the modeling of microstructure evolution and a new method of multi-scale simulation in forging process. The aviation material 7050 aluminum alloy has been used as example for modeling of microstructure evolution. The corresponding thermal simulated experiment has been performed on Gleeble 1500 machine. The tested specimens have been analyzed for modeling of dislocation density, nucleation and growth of recrystallization(DRX). The source program using cellular automaton (CA) method has been developed to simulate the grain nucleation and growth, in which the change of grain topology structure caused by the metal deformation was considered. The physical fields at macro-scale level such as temperature field, stress and strain fields, which can be obtained by commercial software Deform 3D, are coupled with the deformed storage energy at micro-scale level by dislocation model to realize the multi-scale simulation. This method was explained by forging process simulation of the aircraft wheel hub forging. Coupled the results of Deform 3D with CA results, the forging deformation progress and the microstructure evolution at any point of forging could be simulated. For verifying the efficiency of simulation, experiments of aircraft wheel hub forging have been done in the laboratory and the comparison of simulation and experiment result has been discussed in details.

GAPPARD: a computationally efficient method of approximating gap-scale disturbance in vegetation models

NASA Astrophysics Data System (ADS)

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

2013-09-01

Models of vegetation dynamics that are designed for application at spatial scales larger than individual forest gaps suffer from several limitations. Typically, either a population average approximation is used that results in unrealistic tree allometry and forest stand structure, or models have a high computational demand because they need to simulate both a series of age-based cohorts and a number of replicate patches to account for stochastic gap-scale disturbances. The detail required by the latter method increases the number of calculations by two to three orders of magnitude compared to the less realistic population average approach. In an effort to increase the efficiency of dynamic vegetation models without sacrificing realism, we developed a new method for simulating stand-replacing disturbances that is both accurate and faster than approaches that use replicate patches. The GAPPARD (approximating GAP model results with a Probabilistic Approach to account for stand Replacing Disturbances) method works by postprocessing the output of deterministic, undisturbed simulations of a cohort-based vegetation model by deriving the distribution of patch ages at any point in time on the basis of a disturbance probability. With this distribution, the expected value of any output variable can be calculated from the output values of the deterministic undisturbed run at the time corresponding to the patch age. To account for temporal changes in model forcing (e.g., as a result of climate change), GAPPARD performs a series of deterministic simulations and interpolates between the results in the postprocessing step. We integrated the GAPPARD method in the vegetation model LPJ-GUESS, and evaluated it in a series of simulations along an altitudinal transect of an inner-Alpine valley. We obtained results very similar to the output of the original LPJ-GUESS model that uses 100 replicate patches, but simulation time was reduced by approximately the factor 10. Our new method is therefore highly suited for rapidly approximating LPJ-GUESS results, and provides the opportunity for future studies over large spatial domains, allows easier parameterization of tree species, faster identification of areas of interesting simulation results, and comparisons with large-scale datasets and results of other forest models.

Enhanced Sampling in Free Energy Calculations: Combining SGLD with the Bennett's Acceptance Ratio and Enveloping Distribution Sampling Methods.

PubMed

König, Gerhard; Miller, Benjamin T; Boresch, Stefan; Wu, Xiongwu; Brooks, Bernard R

2012-10-09

One of the key requirements for the accurate calculation of free energy differences is proper sampling of conformational space. Especially in biological applications, molecular dynamics simulations are often confronted with rugged energy surfaces and high energy barriers, leading to insufficient sampling and, in turn, poor convergence of the free energy results. In this work, we address this problem by employing enhanced sampling methods. We explore the possibility of using self-guided Langevin dynamics (SGLD) to speed up the exploration process in free energy simulations. To obtain improved free energy differences from such simulations, it is necessary to account for the effects of the bias due to the guiding forces. We demonstrate how this can be accomplished for the Bennett's acceptance ratio (BAR) and the enveloping distribution sampling (EDS) methods. While BAR is considered among the most efficient methods available for free energy calculations, the EDS method developed by Christ and van Gunsteren is a promising development that reduces the computational costs of free energy calculations by simulating a single reference state. To evaluate the accuracy of both approaches in connection with enhanced sampling, EDS was implemented in CHARMM. For testing, we employ benchmark systems with analytical reference results and the mutation of alanine to serine. We find that SGLD with reweighting can provide accurate results for BAR and EDS where conventional molecular dynamics simulations fail. In addition, we compare the performance of EDS with other free energy methods. We briefly discuss the implications of our results and provide practical guidelines for conducting free energy simulations with SGLD.

The Simulation of the Recharging Method Based on Solar Radiation for an Implantable Biosensor.

PubMed

Li, Yun; Song, Yong; Kong, Xianyue; Li, Maoyuan; Zhao, Yufei; Hao, Qun; Gao, Tianxin

2016-09-10

A method of recharging implantable biosensors based on solar radiation is proposed. Firstly, the models of the proposed method are developed. Secondly, the recharging processes based on solar radiation are simulated using Monte Carlo (MC) method and the energy distributions of sunlight within the different layers of human skin have been achieved and discussed. Finally, the simulation results are verified experimentally, which indicates that the proposed method will contribute to achieve a low-cost, convenient and safe method for recharging implantable biosensors.

The Simulation of the Recharging Method Based on Solar Radiation for an Implantable Biosensor

PubMed Central

Li, Yun; Song, Yong; Kong, Xianyue; Li, Maoyuan; Zhao, Yufei; Hao, Qun; Gao, Tianxin

2016-01-01

A method of recharging implantable biosensors based on solar radiation is proposed. Firstly, the models of the proposed method are developed. Secondly, the recharging processes based on solar radiation are simulated using Monte Carlo (MC) method and the energy distributions of sunlight within the different layers of human skin have been achieved and discussed. Finally, the simulation results are verified experimentally, which indicates that the proposed method will contribute to achieve a low-cost, convenient and safe method for recharging implantable biosensors. PMID:27626422

How to qualify and validate wear simulation devices and methods.

PubMed

Heintze, S D

2006-08-01

The clinical significance of increased wear can mainly be attributed to impaired aesthetic appearance and/or functional restrictions. Little is known about the systemic effects of swallowed or inhaled worn particles that derive from restorations. As wear measurements in vivo are complicated and time-consuming, wear simulation devices and methods had been developed without, however, systematically looking at the factors that influence important wear parameters. Wear simulation devices shall simulate processes that occur in the oral cavity during mastication, namely force, force profile, contact time, sliding movement, clearance of worn material, etc. Different devices that use different force actuator principles are available. Those with the highest citation frequency in the literature are - in descending order - the Alabama, ACTA, OHSU, Zurich and MTS wear simulators. When following the FDA guidelines on good laboratory practice (GLP) only the expensive MTS wear simulator is a qualified machine to test wear in vitro; the force exerted by the hydraulic actuator is controlled and regulated during all movements of the stylus. All the other simulators lack control and regulation of force development during dynamic loading of the flat specimens. This may be an explanation for the high coefficient of variation of the results in some wear simulators (28-40%) and the poor reproducibility of wear results if dental databases are searched for wear results of specific dental materials (difference of 22-72% for the same material). As most of the machines are not qualifiable, wear methods applying the machine may have a sound concept but cannot be validated. Only with the MTS method have wear parameters and influencing factors been documented and verified. A good compromise with regard to costs, practicability and robustness is the Willytec chewing simulator, which uses weights as force actuator and step motors for vertical and lateral movements. The Ivoclar wear method run on the Willytec machine shows a mean coefficient of variation in vertical wear of 12%. Force measurements have revealed that in the beginning of the stylus/specimen contact phase the force impulse is 3-4 times higher during dynamic loading than during static loading. When correlating material properties to the wear results of 23 composite resins subjected to the Ivoclar method, some parameters could be identified and incorporated into a wear formula to predict wear with the Ivoclar method. A round robin test evaluating the wear of ten dental materials with five wear simulation methods showed that the results were not comparable, as all methods follow different wear testing concepts. All wear methods lack the evidence of their clinical relevance because prospective studies correlating in vitro with long-term in vivo results with identical materials are not available. For direct restorative materials, amalgam seems to be a realistic reference material. For indirect, namely crown and bridge materials, low strength ceramic is appropriate.

Adaptive temperature-accelerated dynamics

NASA Astrophysics Data System (ADS)

Shim, Yunsic; Amar, Jacques G.

2011-02-01

We present three adaptive methods for optimizing the high temperature Thigh on-the-fly in temperature-accelerated dynamics (TAD) simulations. In all three methods, the high temperature is adjusted periodically in order to maximize the performance. While in the first two methods the adjustment depends on the number of observed events, the third method depends on the minimum activation barrier observed so far and requires an a priori knowledge of the optimal high temperature T^{opt}_{high}(E_a) as a function of the activation barrier Ea for each accepted event. In order to determine the functional form of T^{opt}_{high}(E_a), we have carried out extensive simulations of submonolayer annealing on the (100) surface for a variety of metals (Ag, Cu, Ni, Pd, and Au). While the results for all five metals are different, when they are scaled with the melting temperature Tm, we find that they all lie on a single scaling curve. Similar results have also been obtained for (111) surfaces although in this case the scaling function is slightly different. In order to test the performance of all three methods, we have also carried out adaptive TAD simulations of Ag/Ag(100) annealing and growth at T = 80 K and compared with fixed high-temperature TAD simulations for different values of Thigh. We find that the performance of all three adaptive methods is typically as good as or better than that obtained in fixed high-temperature TAD simulations carried out using the effective optimal fixed high temperature. In addition, we find that the final high temperatures obtained in our adaptive TAD simulations are very close to our results for T^{opt}_{high}(E_a). The applicability of the adaptive methods to a variety of TAD simulations is also briefly discussed.

Further studies using matched filter theory and stochastic simulation for gust loads prediction

NASA Technical Reports Server (NTRS)

Scott, Robert C.; Pototzky, Anthony S.; Perry, Boyd Iii

1993-01-01

This paper describes two analysis methods -- one deterministic, the other stochastic -- for computing maximized and time-correlated gust loads for aircraft with nonlinear control systems. The first method is based on matched filter theory; the second is based on stochastic simulation. The paper summarizes the methods, discusses the selection of gust intensity for each method and presents numerical results. A strong similarity between the results from the two methods is seen to exist for both linear and nonlinear configurations.

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.

Simulation and Feedback in Health Education: A Mixed Methods Study Comparing Three Simulation Modalities.

PubMed

Tait, Lauren; Lee, Kenneth; Rasiah, Rohan; Cooper, Joyce M; Ling, Tristan; Geelan, Benjamin; Bindoff, Ivan

2018-05-03

Background . There are numerous approaches to simulating a patient encounter in pharmacy education. However, little direct comparison between these approaches has been undertaken. Our objective was to investigate student experiences, satisfaction, and feedback preferences between three scenario simulation modalities (paper-, actor-, and computer-based). Methods . We conducted a mixed methods study with randomized cross-over of simulation modalities on final-year Australian graduate-entry Master of Pharmacy students. Participants completed case-based scenarios within each of three simulation modalities, with feedback provided at the completion of each scenario in a format corresponding to each simulation modality. A post-simulation questionnaire collected qualitative and quantitative responses pertaining to participant satisfaction, experiences, and feedback preferences. Results . Participants reported similar levels satisfaction across all three modalities. However, each modality resulted in unique positive and negative experiences, such as student disengagement with paper-based scenarios. Conclusion . Importantly, the themes of guidance and opportunity for peer discussion underlie the best forms of feedback for students. The provision of feedback following simulation should be carefully considered and delivered, with all three simulation modalities producing both positive and negative experiences in regard to their feedback format.

Visualization of simulated urban spaces: inferring parameterized generation of streets, parcels, and aerial imagery.

PubMed

Vanegas, Carlos A; Aliaga, Daniel G; Benes, Bedrich; Waddell, Paul

2009-01-01

Urban simulation models and their visualization are used to help regional planning agencies evaluate alternative transportation investments, land use regulations, and environmental protection policies. Typical urban simulations provide spatially distributed data about number of inhabitants, land prices, traffic, and other variables. In this article, we build on a synergy of urban simulation, urban visualization, and computer graphics to automatically infer an urban layout for any time step of the simulation sequence. In addition to standard visualization tools, our method gathers data of the original street network, parcels, and aerial imagery and uses the available simulation results to infer changes to the original urban layout and produce a new and plausible layout for the simulation results. In contrast with previous work, our approach automatically updates the layout based on changes in the simulation data and thus can scale to a large simulation over many years. The method in this article offers a substantial step forward in building integrated visualization and behavioral simulation systems for use in community visioning, planning, and policy analysis. We demonstrate our method on several real cases using a 200 GB database for a 16,300 km2 area surrounding Seattle.

Minimizing the Discrepancy between Simulated and Historical Failures in Turbine Engines: A Simulation-Based Optimization Method (Postprint)

DTIC Science & Technology

2015-01-01

Procedure. The simulated annealing (SA) algorithm is a well-known local search metaheuristic used to address discrete, continuous, and multiobjective...design of experiments (DOE) to tune the parameters of the optimiza- tion algorithm . Section 5 shows the results of the case study. Finally, concluding... metaheuristic . The proposed method is broken down into two phases. Phase I consists of a Monte Carlo simulation to obtain the simulated percentage of failure

Modeling and simulating industrial land-use evolution in Shanghai, China

NASA Astrophysics Data System (ADS)

Qiu, Rongxu; Xu, Wei; Zhang, John; Staenz, Karl

2018-01-01

This study proposes a cellular automata-based Industrial and Residential Land Use Competition Model to simulate the dynamic spatial transformation of industrial land use in Shanghai, China. In the proposed model, land development activities in a city are delineated as competitions among different land-use types. The Hedonic Land Pricing Model is adopted to implement the competition framework. To improve simulation results, the Land Price Agglomeration Model was devised to simulate and adjust classic land price theory. A new evolutionary algorithm-based parameter estimation method was devised in place of traditional methods. Simulation results show that the proposed model closely resembles actual land transformation patterns and the model can not only simulate land development, but also redevelopment processes in metropolitan areas.

Investigation of laser Doppler techniques using the Monte Carlo method

NASA Astrophysics Data System (ADS)

Ruetten, Walter; Gellekum, Thomas; Jessen, Katrin

1995-01-01

Laser Doppler techniques are increasingly used in research and clinical applications to study perfusion phenomena in the skin, yet the influences of changing scattering parameters and geometry on the measure of perfusion are not well explored. To investigate these influences, a simulation program based on the Monte Carlo method was developed, which is capable of determining the Doppler spectra caused by moving red blood cells. The simulation model allows for the definition of arbitrary networks of blood vessels with individual velocities. The volume is represented by a voxel tree with adaptive spatial resolution which contains references to the optical properties and is used to store the location dependent photon fluence determined during the simulation. Two evaluation methods for Doppler spectra from biological tissue described in the literate were investigated with the simulation program. The results obtained suggest that both methods give a measure of perfusion nearly proportional to the velocity of the red blood cells. However, simulations done with different geometries of the blood vessels seem to indicate a nonlinear behavior concerning the concentration of red blood cells in the measurement volume. Nevertheless these simulation results may help in the interpretation of measurements obtained from devices using the investigated evaluation methods.

DNS of Flows over Periodic Hills using a Discontinuous-Galerkin Spectral-Element Method

NASA Technical Reports Server (NTRS)

Diosady, Laslo T.; Murman, Scott M.

2014-01-01

Direct numerical simulation (DNS) of turbulent compressible flows is performed using a higher-order space-time discontinuous-Galerkin finite-element method. The numerical scheme is validated by performing DNS of the evolution of the Taylor-Green vortex and turbulent flow in a channel. The higher-order method is shown to provide increased accuracy relative to low-order methods at a given number of degrees of freedom. The turbulent flow over a periodic array of hills in a channel is simulated at Reynolds number 10,595 using an 8th-order scheme in space and a 4th-order scheme in time. These results are validated against previous large eddy simulation (LES) results. A preliminary analysis provides insight into how these detailed simulations can be used to improve Reynoldsaveraged Navier-Stokes (RANS) modeling

Preliminary Computational Fluid Dynamics (CFD) Simulation of EIIB Push Barge in Shallow Water

NASA Astrophysics Data System (ADS)

Beneš, Petr; Kollárik, Róbert

2011-12-01

This study presents preliminary CFD simulation of EIIb push barge in inland conditions using CFD software Ansys Fluent. The RANSE (Reynolds Averaged Navier-Stokes Equation) methods are used for the viscosity solution of turbulent flow around the ship hull. Different RANSE methods are used for the comparison of their results in ship resistance calculations, for selecting the appropriate and removing inappropriate methods. This study further familiarizes on the creation of geometrical model which considers exact water depth to vessel draft ratio in shallow water conditions, grid generation, setting mathematical model in Fluent and evaluation of the simulations results.

Moment analysis method as applied to the 2S --> 2P transition in cryogenic alkali metal/rare gas matrices.

PubMed

Terrill Vosbein, Heidi A; Boatz, Jerry A; Kenney, John W

2005-12-22

The moment analysis method (MA) has been tested for the case of 2S --> 2P ([core]ns1 --> [core]np1) transitions of alkali metal atoms (M) doped into cryogenic rare gas (Rg) matrices using theoretically validated simulations. Theoretical/computational M/Rg system models are constructed with precisely defined parameters that closely mimic known M/Rg systems. Monte Carlo (MC) techniques are then employed to generate simulated absorption and magnetic circular dichroism (MCD) spectra of the 2S --> 2P M/Rg transition to which the MA method can be applied with the goal of seeing how effective the MA method is in re-extracting the M/Rg system parameters from these known simulated systems. The MA method is summarized in general, and an assessment is made of the use of the MA method in the rigid shift approximation typically used to evaluate M/Rg systems. The MC-MCD simulation technique is summarized, and validating evidence is presented. The simulation results and the assumptions used in applying MA to M/Rg systems are evaluated. The simulation results on Na/Ar demonstrate that the MA method does successfully re-extract the 2P spin-orbit coupling constant and Landé g-factor values initially used to build the simulations. However, assigning physical significance to the cubic and noncubic Jahn-Teller (JT) vibrational mode parameters in cryogenic M/Rg systems is not supported.

Hybrid Particle-Element Simulation of Impact on Composite Orbital Debris Shields

NASA Technical Reports Server (NTRS)

Fahrenthold, Eric P.

2004-01-01

This report describes the development of new numerical methods and new constitutive models for the simulation of hypervelocity impact effects on spacecraft. The research has included parallel implementation of the numerical methods and material models developed under the project. Validation work has included both one dimensional simulations, for comparison with exact solutions, and three dimensional simulations of published hypervelocity impact experiments. The validated formulations have been applied to simulate impact effects in a velocity and kinetic energy regime outside the capabilities of current experimental methods. The research results presented here allow for the expanded use of numerical simulation, as a complement to experimental work, in future design of spacecraft for hypervelocity impact effects.

Accuracy of Monte Carlo simulations compared to in-vivo MDCT dosimetry

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

Bostani, Maryam, E-mail: mbostani@mednet.ucla.edu; McMillan, Kyle; Cagnon, Chris H.

Purpose: The purpose of this study was to assess the accuracy of a Monte Carlo simulation-based method for estimating radiation dose from multidetector computed tomography (MDCT) by comparing simulated doses in ten patients to in-vivo dose measurements. Methods: MD Anderson Cancer Center Institutional Review Board approved the acquisition of in-vivo rectal dose measurements in a pilot study of ten patients undergoing virtual colonoscopy. The dose measurements were obtained by affixing TLD capsules to the inner lumen of rectal catheters. Voxelized patient models were generated from the MDCT images of the ten patients, and the dose to the TLD for allmore » exposures was estimated using Monte Carlo based simulations. The Monte Carlo simulation results were compared to the in-vivo dose measurements to determine accuracy. Results: The calculated mean percent difference between TLD measurements and Monte Carlo simulations was −4.9% with standard deviation of 8.7% and a range of −22.7% to 5.7%. Conclusions: The results of this study demonstrate very good agreement between simulated and measured doses in-vivo. Taken together with previous validation efforts, this work demonstrates that the Monte Carlo simulation methods can provide accurate estimates of radiation dose in patients undergoing CT examinations.« less

Broadband impedance boundary conditions for the simulation of sound propagation in the time domain.

PubMed

Bin, Jonghoon; Yousuff Hussaini, M; Lee, Soogab

2009-02-01

An accurate and practical surface impedance boundary condition in the time domain has been developed for application to broadband-frequency simulation in aeroacoustic problems. To show the capability of this method, two kinds of numerical simulations are performed and compared with the analytical/experimental results: one is acoustic wave reflection by a monopole source over an impedance surface and the other is acoustic wave propagation in a duct with a finite impedance wall. Both single-frequency and broadband-frequency simulations are performed within the framework of linearized Euler equations. A high-order dispersion-relation-preserving finite-difference method and a low-dissipation, low-dispersion Runge-Kutta method are used for spatial discretization and time integration, respectively. The results show excellent agreement with the analytical/experimental results at various frequencies. The method accurately predicts both the amplitude and the phase of acoustic pressure and ensures the well-posedness of the broadband time-domain impedance boundary condition.

Human swallowing simulation based on videofluorography images using Hamiltonian MPS method

NASA Astrophysics Data System (ADS)

Kikuchi, Takahiro; Michiwaki, Yukihiro; Kamiya, Tetsu; Toyama, Yoshio; Tamai, Tasuku; Koshizuka, Seiichi

2015-09-01

In developed nations, swallowing disorders and aspiration pneumonia have become serious problems. We developed a method to simulate the behavior of the organs involved in swallowing to clarify the mechanisms of swallowing and aspiration. The shape model is based on anatomically realistic geometry, and the motion model utilizes forced displacements based on realistic dynamic images to reflect the mechanisms of human swallowing. The soft tissue organs are modeled as nonlinear elastic material using the Hamiltonian MPS method. This method allows for stable simulation of the complex swallowing movement. A penalty method using metaballs is employed to simulate contact between organ walls and smooth sliding along the walls. We performed four numerical simulations under different analysis conditions to represent four cases of swallowing, including a healthy volunteer and a patient with a swallowing disorder. The simulation results were compared to examine the epiglottic downfolding mechanism, which strongly influences the risk of aspiration.

Shock waves simulated using the dual domain material point method combined with molecular dynamics

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

Zhang, Duan Z.; Dhakal, Tilak Raj

Here in this work we combine the dual domain material point method with molecular dynamics in an attempt to create a multiscale numerical method to simulate materials undergoing large deformations with high strain rates. In these types of problems, the material is often in a thermodynamically nonequilibrium state, and conventional constitutive relations or equations of state are often not available. In this method, the closure quantities, such as stress, at each material point are calculated from a molecular dynamics simulation of a group of atoms surrounding the material point. Rather than restricting the multiscale simulation in a small spatial region,more » such as phase interfaces, or crack tips, this multiscale method can be used to consider nonequilibrium thermodynamic effects in a macroscopic domain. This method takes the advantage that the material points only communicate with mesh nodes, not among themselves; therefore molecular dynamics simulations for material points can be performed independently in parallel. The dual domain material point method is chosen for this multiscale method because it can be used in history dependent problems with large deformation without generating numerical noise as material points move across cells, and also because of its convergence and conservation properties. In conclusion, to demonstrate the feasibility and accuracy of this method, we compare the results of a shock wave propagation in a cerium crystal calculated using the direct molecular dynamics simulation with the results from this combined multiscale calculation.« less

Shock waves simulated using the dual domain material point method combined with molecular dynamics

DOE PAGES

Zhang, Duan Z.; Dhakal, Tilak Raj

2017-01-17

Here in this work we combine the dual domain material point method with molecular dynamics in an attempt to create a multiscale numerical method to simulate materials undergoing large deformations with high strain rates. In these types of problems, the material is often in a thermodynamically nonequilibrium state, and conventional constitutive relations or equations of state are often not available. In this method, the closure quantities, such as stress, at each material point are calculated from a molecular dynamics simulation of a group of atoms surrounding the material point. Rather than restricting the multiscale simulation in a small spatial region,more » such as phase interfaces, or crack tips, this multiscale method can be used to consider nonequilibrium thermodynamic effects in a macroscopic domain. This method takes the advantage that the material points only communicate with mesh nodes, not among themselves; therefore molecular dynamics simulations for material points can be performed independently in parallel. The dual domain material point method is chosen for this multiscale method because it can be used in history dependent problems with large deformation without generating numerical noise as material points move across cells, and also because of its convergence and conservation properties. In conclusion, to demonstrate the feasibility and accuracy of this method, we compare the results of a shock wave propagation in a cerium crystal calculated using the direct molecular dynamics simulation with the results from this combined multiscale calculation.« less

A Comparison of Two Methods Used for Ranking Task Exposure Levels Using Simulated Multi-Task Data

DTIC Science & Technology

1999-12-17

OF OKLAHOMA HEALTH SCIENCES CENTER GRADUATE COLLEGE A COMPARISON OF TWO METHODS USED FOR RANKING TASK EXPOSURE LEVELS USING SIMULATED MULTI-TASK...COSTANTINO Oklahoma City, Oklahoma 1999 ^ooo wx °^ A COMPARISON OF TWO METHODS USED FOR RANKING TASK EXPOSURE LEVELS USING SIMULATED MULTI-TASK DATA... METHODS AND MATERIALS 9 TV. RESULTS 14 V. DISCUSSION AND CONCLUSION 28 LIST OF REFERENCES 31 APPENDICES 33 Appendix A JJ -in Appendix B Dl IV

Particle behavior simulation in thermophoresis phenomena by direct simulation Monte Carlo method

NASA Astrophysics Data System (ADS)

Wada, Takao

2014-07-01

A particle motion considering thermophoretic force is simulated by using direct simulation Monte Carlo (DSMC) method. Thermophoresis phenomena, which occur for a particle size of 1 μm, are treated in this paper. The problem of thermophoresis simulation is computation time which is proportional to the collision frequency. Note that the time step interval becomes much small for the simulation considering the motion of large size particle. Thermophoretic forces calculated by DSMC method were reported, but the particle motion was not computed because of the small time step interval. In this paper, the molecule-particle collision model, which computes the collision between a particle and multi molecules in a collision event, is considered. The momentum transfer to the particle is computed with a collision weight factor, where the collision weight factor means the number of molecules colliding with a particle in a collision event. The large time step interval is adopted by considering the collision weight factor. Furthermore, the large time step interval is about million times longer than the conventional time step interval of the DSMC method when a particle size is 1 μm. Therefore, the computation time becomes about one-millionth. We simulate the graphite particle motion considering thermophoretic force by DSMC-Neutrals (Particle-PLUS neutral module) with above the collision weight factor, where DSMC-Neutrals is commercial software adopting DSMC method. The size and the shape of the particle are 1 μm and a sphere, respectively. The particle-particle collision is ignored. We compute the thermophoretic forces in Ar and H2 gases of a pressure range from 0.1 to 100 mTorr. The results agree well with Gallis' analytical results. Note that Gallis' analytical result for continuum limit is the same as Waldmann's result.

Implicit integration methods for dislocation dynamics

DOE PAGES

Gardner, D. J.; Woodward, C. S.; Reynolds, D. R.; ...

2015-01-20

In dislocation dynamics simulations, strain hardening simulations require integrating stiff systems of ordinary differential equations in time with expensive force calculations, discontinuous topological events, and rapidly changing problem size. Current solvers in use often result in small time steps and long simulation times. Faster solvers may help dislocation dynamics simulations accumulate plastic strains at strain rates comparable to experimental observations. Here, this paper investigates the viability of high order implicit time integrators and robust nonlinear solvers to reduce simulation run times while maintaining the accuracy of the computed solution. In particular, implicit Runge-Kutta time integrators are explored as a waymore » of providing greater accuracy over a larger time step than is typically done with the standard second-order trapezoidal method. In addition, both accelerated fixed point and Newton's method are investigated to provide fast and effective solves for the nonlinear systems that must be resolved within each time step. Results show that integrators of third order are the most effective, while accelerated fixed point and Newton's method both improve solver performance over the standard fixed point method used for the solution of the nonlinear systems.« less

Reconstructing the ideal results of a perturbed analog quantum simulator

NASA Astrophysics Data System (ADS)

Schwenk, Iris; Reiner, Jan-Michael; Zanker, Sebastian; Tian, Lin; Leppäkangas, Juha; Marthaler, Michael

2018-04-01

Well-controlled quantum systems can potentially be used as quantum simulators. However, a quantum simulator is inevitably perturbed by coupling to additional degrees of freedom. This constitutes a major roadblock to useful quantum simulations. So far there are only limited means to understand the effect of perturbation on the results of quantum simulation. Here we present a method which, in certain circumstances, allows for the reconstruction of the ideal result from measurements on a perturbed quantum simulator. We consider extracting the value of the correlator 〈Ôi(t ) Ôj(0 ) 〉 from the simulated system, where Ôi are the operators which couple the system to its environment. The ideal correlator can be straightforwardly reconstructed by using statistical knowledge of the environment, if any n -time correlator of operators Ôi of the ideal system can be written as products of two-time correlators. We give an approach to verify the validity of this assumption experimentally by additional measurements on the perturbed quantum simulator. The proposed method can allow for reliable quantum simulations with systems subjected to environmental noise without adding an overhead to the quantum system.

Simulated BRDF based on measured surface topography of metal

NASA Astrophysics Data System (ADS)

Yang, Haiyue; Haist, Tobias; Gronle, Marc; Osten, Wolfgang

2017-06-01

The radiative reflective properties of a calibration standard rough surface were simulated by ray tracing and the Finite-difference time-domain (FDTD) method. The simulation results have been used to compute the reflectance distribution functions (BRDF) of metal surfaces and have been compared with experimental measurements. The experimental and simulated results are in good agreement.

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

Debye-Scherrer simulation and its use for nano-materials testing

NASA Astrophysics Data System (ADS)

Kalabushkin, Alexander E.

2005-04-01

Nano-material specimens of metallic glass were tested with the Debye-Scherrer x-ray diffraction method. For data simulation and data treatment new Debye-Scherrer simulator was devised. The simulator and test results are discussed.

A Non-Cut Cell Immersed Boundary Method for Use in Icing Simulations

NASA Technical Reports Server (NTRS)

Sarofeen, Christian M.; Noack, Ralph W.; Kreeger, Richard E.

2013-01-01

This paper describes a computational fluid dynamic method used for modelling changes in aircraft geometry due to icing. While an aircraft undergoes icing, the accumulated ice results in a geometric alteration of the aerodynamic surfaces. In computational simulations for icing, it is necessary that the corresponding geometric change is taken into consideration. The method used, herein, for the representation of the geometric change due to icing is a non-cut cell Immersed Boundary Method (IBM). Computational cells that are in a body fitted grid of a clean aerodynamic geometry that are inside a predicted ice formation are identified. An IBM is then used to change these cells from being active computational cells to having properties of viscous solid bodies. This method has been implemented in the NASA developed node centered, finite volume computational fluid dynamics code, FUN3D. The presented capability is tested for two-dimensional airfoils including a clean airfoil, an iced airfoil, and an airfoil in harmonic pitching motion about its quarter chord. For these simulations velocity contours, pressure distributions, coefficients of lift, coefficients of drag, and coefficients of pitching moment about the airfoil's quarter chord are computed and used for comparison against experimental results, a higher order panel method code with viscous effects, XFOIL, and the results from FUN3D's original solution process. The results of the IBM simulations show that the accuracy of the IBM compares satisfactorily with the experimental results, XFOIL results, and the results from FUN3D's original solution process.

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

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.

Steady and Unsteady Nozzle Simulations Using the Conservation Element and Solution Element Method

NASA Technical Reports Server (NTRS)

Friedlander, David Joshua; Wang, Xiao-Yen J.

2014-01-01

This paper presents results from computational fluid dynamic (CFD) simulations of a three-stream plug nozzle. Time-accurate, Euler, quasi-1D and 2D-axisymmetric simulations were performed as part of an effort to provide a CFD-based approach to modeling nozzle dynamics. The CFD code used for the simulations is based on the space-time Conservation Element and Solution Element (CESE) method. Steady-state results were validated using the Wind-US code and a code utilizing the MacCormack method while the unsteady results were partially validated via an aeroacoustic benchmark problem. The CESE steady-state flow field solutions showed excellent agreement with solutions derived from the other methods and codes while preliminary unsteady results for the three-stream plug nozzle are also shown. Additionally, a study was performed to explore the sensitivity of gross thrust computations to the control surface definition. The results showed that most of the sensitivity while computing the gross thrust is attributed to the control surface stencil resolution and choice of stencil end points and not to the control surface definition itself.Finally, comparisons between the quasi-1D and 2D-axisymetric solutions were performed in order to gain insight on whether a quasi-1D solution can capture the steady and unsteady nozzle phenomena without the cost of a 2D-axisymmetric simulation. Initial results show that while the quasi-1D solutions are similar to the 2D-axisymmetric solutions, the inability of the quasi-1D simulations to predict two dimensional phenomena limits its accuracy.

Genetic Adaptive Control for PZT Actuators

NASA Technical Reports Server (NTRS)

Kim, Jeongwook; Stover, Shelley K.; Madisetti, Vijay K.

1995-01-01

A piezoelectric transducer (PZT) is capable of providing linear motion if controlled correctly and could provide a replacement for traditional heavy and large servo systems using motors. This paper focuses on a genetic model reference adaptive control technique (GMRAC) for a PZT which is moving a mirror where the goal is to keep the mirror velocity constant. Genetic Algorithms (GAs) are an integral part of the GMRAC technique acting as the search engine for an optimal PID controller. Two methods are suggested to control the actuator in this research. The first one is to change the PID parameters and the other is to add an additional reference input in the system. The simulation results of these two methods are compared. Simulated Annealing (SA) is also used to solve the problem. Simulation results of GAs and SA are compared after simulation. GAs show the best result according to the simulation results. The entire model is designed using the Mathworks' Simulink tool.

A simple mass-conserved level set method for simulation of multiphase flows

NASA Astrophysics Data System (ADS)

Yuan, H.-Z.; Shu, C.; Wang, Y.; Shu, S.

2018-04-01

In this paper, a modified level set method is proposed for simulation of multiphase flows with large density ratio and high Reynolds number. The present method simply introduces a source or sink term into the level set equation to compensate the mass loss or offset the mass increase. The source or sink term is derived analytically by applying the mass conservation principle with the level set equation and the continuity equation of flow field. Since only a source term is introduced, the application of the present method is as simple as the original level set method, but it can guarantee the overall mass conservation. To validate the present method, the vortex flow problem is first considered. The simulation results are compared with those from the original level set method, which demonstrates that the modified level set method has the capability of accurately capturing the interface and keeping the mass conservation. Then, the proposed method is further validated by simulating the Laplace law, the merging of two bubbles, a bubble rising with high density ratio, and Rayleigh-Taylor instability with high Reynolds number. Numerical results show that the mass is a well-conserved by the present method.

Free energy calculation of single molecular interaction using Jarzynski's identity method: the case of HIV-1 protease inhibitor system

NASA Astrophysics Data System (ADS)

Li, De-Chang; Ji, Bao-Hua

2012-06-01

Jarzynski' identity (JI) method was suggested a promising tool for reconstructing free energy landscape of biomolecular interactions in numerical simulations and experiments. However, JI method has not yet been well tested in complex systems such as ligand-receptor molecular pairs. In this paper, we applied a huge number of steered molecular dynamics (SMD) simulations to dissociate the protease of human immunodeficiency type I virus (HIV-1 protease) and its inhibitors. We showed that because of intrinsic complexity of the ligand-receptor system, the energy barrier predicted by JI method at high pulling rates is much higher than experimental results. However, with a slower pulling rate and fewer switch times of simulations, the predictions of JI method can approach to the experiments. These results suggested that the JI method is more appropriate for reconstructing free energy landscape using the data taken from experiments, since the pulling rates used in experiments are often much slower than those in SMD simulations. Furthermore, we showed that a higher loading stiffness can produce higher precision of calculation of energy landscape because it yields a lower mean value and narrower bandwidth of work distribution in SMD simulations.

Finite Element Methods for real-time Haptic Feedback of Soft-Tissue Models in Virtual Reality Simulators

NASA Technical Reports Server (NTRS)

Frank, Andreas O.; Twombly, I. Alexander; Barth, Timothy J.; Smith, Jeffrey D.; Dalton, Bonnie P. (Technical Monitor)

2001-01-01

We have applied the linear elastic finite element method to compute haptic force feedback and domain deformations of soft tissue models for use in virtual reality simulators. Our results show that, for virtual object models of high-resolution 3D data (>10,000 nodes), haptic real time computations (>500 Hz) are not currently possible using traditional methods. Current research efforts are focused in the following areas: 1) efficient implementation of fully adaptive multi-resolution methods and 2) multi-resolution methods with specialized basis functions to capture the singularity at the haptic interface (point loading). To achieve real time computations, we propose parallel processing of a Jacobi preconditioned conjugate gradient method applied to a reduced system of equations resulting from surface domain decomposition. This can effectively be achieved using reconfigurable computing systems such as field programmable gate arrays (FPGA), thereby providing a flexible solution that allows for new FPGA implementations as improved algorithms become available. The resulting soft tissue simulation system would meet NASA Virtual Glovebox requirements and, at the same time, provide a generalized simulation engine for any immersive environment application, such as biomedical/surgical procedures or interactive scientific applications.

Constant pressure and temperature discrete-time Langevin molecular dynamics

NASA Astrophysics Data System (ADS)

Grønbech-Jensen, Niels; Farago, Oded

2014-11-01

We present a new and improved method for simultaneous control of temperature and pressure in molecular dynamics simulations with periodic boundary conditions. The thermostat-barostat equations are built on our previously developed stochastic thermostat, which has been shown to provide correct statistical configurational sampling for any time step that yields stable trajectories. Here, we extend the method and develop a set of discrete-time equations of motion for both particle dynamics and system volume in order to seek pressure control that is insensitive to the choice of the numerical time step. The resulting method is simple, practical, and efficient. The method is demonstrated through direct numerical simulations of two characteristic model systems—a one-dimensional particle chain for which exact statistical results can be obtained and used as benchmarks, and a three-dimensional system of Lennard-Jones interacting particles simulated in both solid and liquid phases. The results, which are compared against the method of Kolb and Dünweg [J. Chem. Phys. 111, 4453 (1999)], show that the new method behaves according to the objective, namely that acquired statistical averages and fluctuations of configurational measures are accurate and robust against the chosen time step applied to the simulation.

Simulation of electric double-layer capacitors: evaluation of constant potential method

NASA Astrophysics Data System (ADS)

Wang, Zhenxing; Laird, Brian; Yang, Yang; Olmsted, David; Asta, Mark

2014-03-01

Atomistic simulations can play an important role in understanding electric double-layer capacitors (EDLCs) at a molecular level. In such simulations, typically the electrode surface is modeled using fixed surface charges, which ignores the charge fluctuation induced by local fluctuations in the electrolyte solution. In this work we evaluate an explicit treatment of charges, namely constant potential method (CPM)[1], in which the electrode charges are dynamically updated to maintain constant electrode potential. We employ a model system with a graphite electrode and a LiClO4/acetonitrile electrolyte, examined as a function of electrode potential differences. Using various molecular and macroscopic properties as metrics, we compare CPM simulations on this system to results using fixed surface charges. Specifically, results for predicted capacity, electric potential gradient and solvent density profile are identical between the two methods; However, ion density profiles and solvation structure yield significantly different results.

Conducting Simulation Studies in the R Programming Environment.

PubMed

Hallgren, Kevin A

2013-10-12

Simulation studies allow researchers to answer specific questions about data analysis, statistical power, and best-practices for obtaining accurate results in empirical research. Despite the benefits that simulation research can provide, many researchers are unfamiliar with available tools for conducting their own simulation studies. The use of simulation studies need not be restricted to researchers with advanced skills in statistics and computer programming, and such methods can be implemented by researchers with a variety of abilities and interests. The present paper provides an introduction to methods used for running simulation studies using the R statistical programming environment and is written for individuals with minimal experience running simulation studies or using R. The paper describes the rationale and benefits of using simulations and introduces R functions relevant for many simulation studies. Three examples illustrate different applications for simulation studies, including (a) the use of simulations to answer a novel question about statistical analysis, (b) the use of simulations to estimate statistical power, and (c) the use of simulations to obtain confidence intervals of parameter estimates through bootstrapping. Results and fully annotated syntax from these examples are provided.

Estimation of effective brain connectivity with dual Kalman filter and EEG source localization methods.

PubMed

Rajabioun, Mehdi; Nasrabadi, Ali Motie; Shamsollahi, Mohammad Bagher

2017-09-01

Effective connectivity is one of the most important considerations in brain functional mapping via EEG. It demonstrates the effects of a particular active brain region on others. In this paper, a new method is proposed which is based on dual Kalman filter. In this method, firstly by using a brain active localization method (standardized low resolution brain electromagnetic tomography) and applying it to EEG signal, active regions are extracted, and appropriate time model (multivariate autoregressive model) is fitted to extracted brain active sources for evaluating the activity and time dependence between sources. Then, dual Kalman filter is used to estimate model parameters or effective connectivity between active regions. The advantage of this method is the estimation of different brain parts activity simultaneously with the calculation of effective connectivity between active regions. By combining dual Kalman filter with brain source localization methods, in addition to the connectivity estimation between parts, source activity is updated during the time. The proposed method performance has been evaluated firstly by applying it to simulated EEG signals with interacting connectivity simulation between active parts. Noisy simulated signals with different signal to noise ratios are used for evaluating method sensitivity to noise and comparing proposed method performance with other methods. Then the method is applied to real signals and the estimation error during a sweeping window is calculated. By comparing proposed method results in different simulation (simulated and real signals), proposed method gives acceptable results with least mean square error in noisy or real conditions.

Direct simulations of chemically reacting turbulent mixing layers

NASA Technical Reports Server (NTRS)

Riley, J. J.; Metcalfe, R. W.

1984-01-01

The report presents the results of direct numerical simulations of chemically reacting turbulent mixing layers. The work consists of two parts: (1) the development and testing of a spectral numerical computer code that treats the diffusion reaction equations; and (2) the simulation of a series of cases of chemical reactions occurring on mixing layers. The reaction considered is a binary, irreversible reaction with no heat release. The reacting species are nonpremixed. The results of the numerical tests indicate that the high accuracy of the spectral methods observed for rigid body rotation are also obtained when diffusion, reaction, and more complex flows are considered. In the simulations, the effects of vortex rollup and smaller scale turbulence on the overall reaction rates are investigated. The simulation results are found to be in approximate agreement with similarity theory. Comparisons of simulation results with certain modeling hypotheses indicate limitations in these hypotheses. The nondimensional product thickness computed from the simulations is compared with laboratory values and is found to be in reasonable agreement, especially since there are no adjustable constants in the method.

Multi-scale calculation based on dual domain material point method combined with molecular dynamics

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

Dhakal, Tilak Raj

This dissertation combines the dual domain material point method (DDMP) with molecular dynamics (MD) in an attempt to create a multi-scale numerical method to simulate materials undergoing large deformations with high strain rates. In these types of problems, the material is often in a thermodynamically non-equilibrium state, and conventional constitutive relations are often not available. In this method, the closure quantities, such as stress, at each material point are calculated from a MD simulation of a group of atoms surrounding the material point. Rather than restricting the multi-scale simulation in a small spatial region, such as phase interfaces, or crackmore » tips, this multi-scale method can be used to consider non-equilibrium thermodynamic e ects in a macroscopic domain. This method takes advantage that the material points only communicate with mesh nodes, not among themselves; therefore MD simulations for material points can be performed independently in parallel. First, using a one-dimensional shock problem as an example, the numerical properties of the original material point method (MPM), the generalized interpolation material point (GIMP) method, the convected particle domain interpolation (CPDI) method, and the DDMP method are investigated. Among these methods, only the DDMP method converges as the number of particles increases, but the large number of particles needed for convergence makes the method very expensive especially in our multi-scale method where we calculate stress in each material point using MD simulation. To improve DDMP, the sub-point method is introduced in this dissertation, which provides high quality numerical solutions with a very small number of particles. The multi-scale method based on DDMP with sub-points is successfully implemented for a one dimensional problem of shock wave propagation in a cerium crystal. The MD simulation to calculate stress in each material point is performed in GPU using CUDA to accelerate the computation. The numerical properties of the multiscale method are investigated as well as the results from this multi-scale calculation are compared of particles needed for convergence makes the method very expensive especially in our multi-scale method where we calculate stress in each material point using MD simulation. To improve DDMP, the sub-point method is introduced in this dissertation, which provides high quality numerical solutions with a very small number of particles. The multi-scale method based on DDMP with sub-points is successfully implemented for a one dimensional problem of shock wave propagation in a cerium crystal. The MD simulation to calculate stress in each material point is performed in GPU using CUDA to accelerate the computation. The numerical properties of the multiscale method are investigated as well as the results from this multi-scale calculation are compared with direct MD simulation results to demonstrate the feasibility of the method. Also, the multi-scale method is applied for a two dimensional problem of jet formation around copper notch under a strong impact.« less

Wargame Simulation Theory and Evaluation Method for Emergency Evacuation of Residents from Urban Waterlogging Disaster Area

PubMed Central

Chen, Peng; Zhang, Jiquan; Sun, Yingyue; Liu, Xiaojing

2016-01-01

Urban waterlogging seriously threatens the safety of urban residents and properties. Wargame simulation research on resident emergency evacuation from waterlogged areas can determine the effectiveness of emergency response plans for high risk events at low cost. Based on wargame theory and emergency evacuation plans, we used a wargame exercise method, incorporating qualitative and quantitative aspects, to build an urban waterlogging disaster emergency shelter using a wargame exercise and evaluation model. The simulation was empirically tested in Daoli District of Harbin. The results showed that the wargame simulation scored 96.40 points, evaluated as good. From the simulation results, wargame simulation of urban waterlogging emergency procedures for disaster response can improve the flexibility and capacity for command, management and decision-making in emergency management departments. PMID:28009805

Light-transmittance predictions under multiple-light-scattering conditions. I. Direct problem: hybrid-method approximation.

PubMed

Czerwiński, M; Mroczka, J; Girasole, T; Gouesbet, G; Gréhan, G

2001-03-20

Our aim is to present a method of predicting light transmittances through dense three-dimensional layered media. A hybrid method is introduced as a combination of the four-flux method with coefficients predicted from a Monte Carlo statistical model to take into account the actual three-dimensional geometry of the problem under study. We present the principles of the hybrid method, some exemplifying results of numerical simulations, and their comparison with results obtained from Bouguer-Lambert-Beer law and from Monte Carlo simulations.

A fast simulation method for radiation maps using interpolation in a virtual environment.

PubMed

Li, Meng-Kun; Liu, Yong-Kuo; Peng, Min-Jun; Xie, Chun-Li; Yang, Li-Qun

2018-05-10

In nuclear decommissioning, virtual simulation technology is a useful tool to achieve an effective work process by using virtual environments to represent the physical and logical scheme of a real decommissioning project. This technology is cost-saving and time-saving, with the capacity to develop various decommissioning scenarios and reduce the risk of retrofitting. The method utilises a radiation map in a virtual simulation as the basis for the assessment of exposure to a virtual human. In this paper, we propose a fast simulation method using a known radiation source. The method has a unique advantage over point kernel and Monte Carlo methods because it generates the radiation map using interpolation in a virtual environment. The simulation of the radiation map including the calculation and the visualisation were realised using UNITY and MATLAB. The feasibility of the proposed method was tested on a hypothetical case and the results obtained are discussed in this paper.

Parameter Accuracy in Meta-Analyses of Factor Structures

ERIC Educational Resources Information Center

Gnambs, Timo; Staufenbiel, Thomas

2016-01-01

Two new methods for the meta-analysis of factor loadings are introduced and evaluated by Monte Carlo simulations. The direct method pools each factor loading individually, whereas the indirect method synthesizes correlation matrices reproduced from factor loadings. The results of the two simulations demonstrated that the accuracy of…

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.

Seismic wavefield propagation in 2D anisotropic media: Ray theory versus wave-equation simulation

NASA Astrophysics Data System (ADS)

Bai, Chao-ying; Hu, Guang-yi; Zhang, Yan-teng; Li, Zhong-sheng

2014-05-01

Despite the ray theory that is based on the high frequency assumption of the elastic wave-equation, the ray theory and the wave-equation simulation methods should be mutually proof of each other and hence jointly developed, but in fact parallel independent progressively. For this reason, in this paper we try an alternative way to mutually verify and test the computational accuracy and the solution correctness of both the ray theory (the multistage irregular shortest-path method) and the wave-equation simulation method (both the staggered finite difference method and the pseudo-spectral method) in anisotropic VTI and TTI media. Through the analysis and comparison of wavefield snapshot, common source gather profile and synthetic seismogram, it is able not only to verify the accuracy and correctness of each of the methods at least for kinematic features, but also to thoroughly understand the kinematic and dynamic features of the wave propagation in anisotropic media. The results show that both the staggered finite difference method and the pseudo-spectral method are able to yield the same results even for complex anisotropic media (such as a fault model); the multistage irregular shortest-path method is capable of predicting similar kinematic features as the wave-equation simulation method does, which can be used to mutually test each other for methodology accuracy and solution correctness. In addition, with the aid of the ray tracing results, it is easy to identify the multi-phases (or multiples) in the wavefield snapshot, common source point gather seismic section and synthetic seismogram predicted by the wave-equation simulation method, which is a key issue for later seismic application.

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.

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.

Model structure identification for wastewater treatment simulation based on computational fluid dynamics.

PubMed

Alex, J; Kolisch, G; Krause, K

2002-01-01

The objective of this presented project is to use the results of an CFD simulation to automatically, systematically and reliably generate an appropriate model structure for simulation of the biological processes using CSTR activated sludge compartments. Models and dynamic simulation have become important tools for research but also increasingly for the design and optimisation of wastewater treatment plants. Besides the biological models several cases are reported about the application of computational fluid dynamics ICFD) to wastewater treatment plants. One aim of the presented method to derive model structures from CFD results is to exclude the influence of empirical structure selection to the result of dynamic simulations studies of WWTPs. The second application of the approach developed is the analysis of badly performing treatment plants where the suspicion arises that bad flow behaviour such as short cut flows is part of the problem. The method suggested requires as the first step the calculation of fluid dynamics of the biological treatment step at different loading situations by use of 3-dimensional CFD simulation. The result of this information is used to generate a suitable model structure for conventional dynamic simulation of the treatment plant by use of a number of CSTR modules with a pattern of exchange flows between the tanks automatically. The method is explained in detail and the application to the WWTP Wuppertal Buchenhofen is presented.

Cluster Correspondence Analysis.

PubMed

van de Velden, M; D'Enza, A Iodice; Palumbo, F

2017-03-01

A method is proposed that combines dimension reduction and cluster analysis for categorical data by simultaneously assigning individuals to clusters and optimal scaling values to categories in such a way that a single between variance maximization objective is achieved. In a unified framework, a brief review of alternative methods is provided and we show that the proposed method is equivalent to GROUPALS applied to categorical data. Performance of the methods is appraised by means of a simulation study. The results of the joint dimension reduction and clustering methods are compared with the so-called tandem approach, a sequential analysis of dimension reduction followed by cluster analysis. The tandem approach is conjectured to perform worse when variables are added that are unrelated to the cluster structure. Our simulation study confirms this conjecture. Moreover, the results of the simulation study indicate that the proposed method also consistently outperforms alternative joint dimension reduction and clustering methods.

Activity coefficients from molecular simulations using the OPAS method

NASA Astrophysics Data System (ADS)

Kohns, Maximilian; Horsch, Martin; Hasse, Hans

2017-10-01

A method for determining activity coefficients by molecular dynamics simulations is presented. It is an extension of the OPAS (osmotic pressure for the activity of the solvent) method in previous work for studying the solvent activity in electrolyte solutions. That method is extended here to study activities of all components in mixtures of molecular species. As an example, activity coefficients in liquid mixtures of water and methanol are calculated for 298.15 K and 323.15 K at 1 bar using molecular models from the literature. These dense and strongly interacting mixtures pose a significant challenge to existing methods for determining activity coefficients by molecular simulation. It is shown that the new method yields accurate results for the activity coefficients which are in agreement with results obtained with a thermodynamic integration technique. As the partial molar volumes are needed in the proposed method, the molar excess volume of the system water + methanol is also investigated.

Boundary pint corrections for variable radius plots - simulation results

Treesearch

Margaret Penner; Sam Otukol

2000-01-01

The boundary plot problem is encountered when a forest inventory plot includes two or more forest conditions. Depending on the correction method used, the resulting estimates can be biased. The various correction alternatives are reviewed. No correction, area correction, half sweep, and toss-back methods are evaluated using simulation on an actual data set. Based on...

Application of the finite-element method and the eigenmode expansion method to investigate the periodic and spectral characteristic of discrete phase-shift fiber Bragg grating

NASA Astrophysics Data System (ADS)

He, Yue-Jing; Hung, Wei-Chih; Syu, Cheng-Jyun

2017-12-01

The finite-element method (FEM) and eigenmode expansion method (EEM) were adopted to analyze the guided modes and spectrum of phase-shift fiber Bragg grating at five phase-shift degrees (including zero, 1/4π, 1/2π, 3/4π, and π). In previous studies on optical fiber grating, conventional coupled-mode theory was crucial. This theory contains abstruse knowledge about physics and complex computational processes, and thus is challenging for users. Therefore, a numerical simulation method was coupled with a simple and rigorous design procedure to help beginners and users to overcome difficulty in entering the field; in addition, graphical simulation results were presented. To reduce the difference between the simulated context and the actual context, a perfectly matched layer and perfectly reflecting boundary were added to the FEM and the EEM. When the FEM was used for grid cutting, the object meshing method and the boundary meshing method proposed in this study were used to effectively enhance computational accuracy and substantially reduce the time required for simulation. In summary, users can use the simulation results in this study to easily and rapidly design an optical fiber communication system and optical sensors with spectral characteristics.

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

NASA Astrophysics Data System (ADS)

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

2017-08-01

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

Conversion from Engineering Units to Telemetry Counts on Dryden Flight Simulators

NASA Technical Reports Server (NTRS)

Fantini, Jay A.

1998-01-01

Dryden real-time flight simulators encompass the simulation of pulse code modulation (PCM) telemetry signals. This paper presents a new method whereby the calibration polynomial (from first to sixth order), representing the conversion from counts to engineering units (EU), is numerically inverted in real time. The result is less than one-count error for valid EU inputs. The Newton-Raphson method is used to numerically invert the polynomial. A reverse linear interpolation between the EU limits is used to obtain an initial value for the desired telemetry count. The method presented here is not new. What is new is how classical numerical techniques are optimized to take advantage of modem computer power to perform the desired calculations in real time. This technique makes the method simple to understand and implement. There are no interpolation tables to store in memory as in traditional methods. The NASA F-15 simulation converts and transmits over 1000 parameters at 80 times/sec. This paper presents algorithm development, FORTRAN code, and performance results.

Coniferous canopy BRF simulation based on 3-D realistic scene.

PubMed

Wang, Xin-Yun; Guo, Zhi-Feng; Qin, Wen-Han; Sun, Guo-Qing

2011-09-01

It is difficulties for the computer simulation method to study radiation regime at large-scale. Simplified coniferous model was investigated in the present study. It makes the computer simulation methods such as L-systems and radiosity-graphics combined method (RGM) more powerful in remote sensing of heterogeneous coniferous forests over a large-scale region. L-systems is applied to render 3-D coniferous forest scenarios, and RGM model was used to calculate BRF (bidirectional reflectance factor) in visible and near-infrared regions. Results in this study show that in most cases both agreed well. Meanwhile at a tree and forest level, the results are also good.

Coniferous Canopy BRF Simulation Based on 3-D Realistic Scene

NASA Technical Reports Server (NTRS)

Wang, Xin-yun; Guo, Zhi-feng; Qin, Wen-han; Sun, Guo-qing

2011-01-01

It is difficulties for the computer simulation method to study radiation regime at large-scale. Simplified coniferous model was investigate d in the present study. It makes the computer simulation methods such as L-systems and radiosity-graphics combined method (RGM) more powerf ul in remote sensing of heterogeneous coniferous forests over a large -scale region. L-systems is applied to render 3-D coniferous forest scenarios: and RGM model was used to calculate BRF (bidirectional refle ctance factor) in visible and near-infrared regions. Results in this study show that in most cases both agreed well. Meanwhiie at a tree and forest level. the results are also good.

A fully coupled method for massively parallel simulation of hydraulically driven fractures in 3-dimensions: FULLY COUPLED PARALLEL SIMULATION OF HYDRAULIC FRACTURES IN 3-D

DOE PAGES

Settgast, Randolph R.; Fu, Pengcheng; Walsh, Stuart D. C.; ...

2016-09-18

This study describes a fully coupled finite element/finite volume approach for simulating field-scale hydraulically driven fractures in three dimensions, using massively parallel computing platforms. The proposed method is capable of capturing realistic representations of local heterogeneities, layering and natural fracture networks in a reservoir. A detailed description of the numerical implementation is provided, along with numerical studies comparing the model with both analytical solutions and experimental results. The results demonstrate the effectiveness of the proposed method for modeling large-scale problems involving hydraulically driven fractures in three dimensions.

A fully coupled method for massively parallel simulation of hydraulically driven fractures in 3-dimensions: FULLY COUPLED PARALLEL SIMULATION OF HYDRAULIC FRACTURES IN 3-D

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

Settgast, Randolph R.; Fu, Pengcheng; Walsh, Stuart D. C.

This study describes a fully coupled finite element/finite volume approach for simulating field-scale hydraulically driven fractures in three dimensions, using massively parallel computing platforms. The proposed method is capable of capturing realistic representations of local heterogeneities, layering and natural fracture networks in a reservoir. A detailed description of the numerical implementation is provided, along with numerical studies comparing the model with both analytical solutions and experimental results. The results demonstrate the effectiveness of the proposed method for modeling large-scale problems involving hydraulically driven fractures in three dimensions.

A comparison of solute-transport solution techniques based on inverse modelling results

USGS Publications Warehouse

Mehl, S.; Hill, M.C.

2000-01-01

Five common numerical techniques (finite difference, predictor-corrector, total-variation-diminishing, method-of-characteristics, and modified-method-of-characteristics) were tested using simulations of a controlled conservative tracer-test experiment through a heterogeneous, two-dimensional sand tank. The experimental facility was constructed using randomly distributed homogeneous blocks of five sand types. This experimental model provides an outstanding opportunity to compare the solution techniques because of the heterogeneous hydraulic conductivity distribution of known structure, and the availability of detailed measurements with which to compare simulated concentrations. The present work uses this opportunity to investigate how three common types of results-simulated breakthrough curves, sensitivity analysis, and calibrated parameter values-change in this heterogeneous situation, given the different methods of simulating solute transport. The results show that simulated peak concentrations, even at very fine grid spacings, varied because of different amounts of numerical dispersion. Sensitivity analysis results were robust in that they were independent of the solution technique. They revealed extreme correlation between hydraulic conductivity and porosity, and that the breakthrough curve data did not provide enough information about the dispersivities to estimate individual values for the five sands. However, estimated hydraulic conductivity values are significantly influenced by both the large possible variations in model dispersion and the amount of numerical dispersion present in the solution technique.Five common numerical techniques (finite difference, predictor-corrector, total-variation-diminishing, method-of-characteristics, and modified-method-of-characteristics) were tested using simulations of a controlled conservative tracer-test experiment through a heterogeneous, two-dimensional sand tank. The experimental facility was constructed using randomly distributed homogeneous blocks of five sand types. This experimental model provides an outstanding opportunity to compare the solution techniques because of the heterogeneous hydraulic conductivity distribution of known structure, and the availability of detailed measurements with which to compare simulated concentrations. The present work uses this opportunity to investigate how three common types of results - simulated breakthrough curves, sensitivity analysis, and calibrated parameter values - change in this heterogeneous situation, given the different methods of simulating solute transport. The results show that simulated peak concentrations, even at very fine grid spacings, varied because of different amounts of numerical dispersion. Sensitivity analysis results were robust in that they were independent of the solution technique. They revealed extreme correlation between hydraulic conductivity and porosity, and that the breakthrough curve data did not provide enough information about the dispersivities to estimate individual values for the five sands. However, estimated hydraulic conductivity values are significantly influenced by both the large possible variations in model dispersion and the amount of numerical dispersion present in the solution technique.

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

Prior-knowledge-based feedforward network simulation of true boiling point curve of crude oil.

PubMed

Chen, C W; Chen, D Z

2001-11-01

Theoretical results and practical experience indicate that feedforward networks can approximate a wide class of functional relationships very well. This property is exploited in modeling chemical processes. Given finite and noisy training data, it is important to encode the prior knowledge in neural networks to improve the fit precision and the prediction ability of the model. In this paper, as to the three-layer feedforward networks and the monotonic constraint, the unconstrained method, Joerding's penalty function method, the interpolation method, and the constrained optimization method are analyzed first. Then two novel methods, the exponential weight method and the adaptive method, are proposed. These methods are applied in simulating the true boiling point curve of a crude oil with the condition of increasing monotonicity. The simulation experimental results show that the network models trained by the novel methods are good at approximating the actual process. Finally, all these methods are discussed and compared with each other.

Relaxation mode analysis of a peptide system: comparison with principal component analysis.

PubMed

Mitsutake, Ayori; Iijima, Hiromitsu; Takano, Hiroshi

2011-10-28

This article reports the first attempt to apply the relaxation mode analysis method to a simulation of a biomolecular system. In biomolecular systems, the principal component analysis is a well-known method for analyzing the static properties of fluctuations of structures obtained by a simulation and classifying the structures into some groups. On the other hand, the relaxation mode analysis has been used to analyze the dynamic properties of homopolymer systems. In this article, a long Monte Carlo simulation of Met-enkephalin in gas phase has been performed. The results are analyzed by the principal component analysis and relaxation mode analysis methods. We compare the results of both methods and show the effectiveness of the relaxation mode analysis.

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.

Lattice Boltzmann method for rain-induced overland flow

NASA Astrophysics Data System (ADS)

Ding, Yu; Liu, Haifei; Peng, Yong; Xing, Liming

2018-07-01

Complex rainfall situations can generate overland flow with complex hydrodynamic characteristics, affecting the surface configuration (i.e. sheet erosion) and environment to varying degrees. Reliable numerical simulations can provide a scientific method for the optimization of environmental management. A mesoscopic numerical method, the lattice Boltzmann method, was employed to simulate overland flows. To deal with complex rainfall, two schemes were introduced to improve the lattice Boltzmann equation and the local equilibrium function, respectively. Four typical cases with differences in rainfall, bed roughness, and slopes were selected to test the accuracy and applicability of the proposed schemes. It was found that the simulated results were in good agreement with the experimental data, analytical values, and the results produced by other models.

Numerical simulations of induction and MWD logging tools and data inversion method with X-window interface on a UNIX workstation

NASA Astrophysics Data System (ADS)

Tian, Xiang-Dong

The purpose of this research is to simulate induction and measuring-while-drilling (MWD) logs. In simulation of logs, there are two tasks. The first task, the forward modeling procedure, is to compute the logs from known formation. The second task, the inversion procedure, is to determine the unknown properties of the formation from the measured field logs. In general, the inversion procedure requires the solution of a forward model. In this study, a stable numerical method to simulate induction and MWD logs is presented. The proposed algorithm is based on a horizontal eigenmode expansion method. Vertical propagation of modes is modeled by a three-layer module. The multilayer cases are treated as a cascade of these modules. The mode tracing algorithm possesses stable characteristics that are superior to other methods. This method is applied to simulate the logs in the formations with both vertical and horizontal layers, and also used to study the groove effects of the MWD tool. The results are very good. Two-dimensional inversion of induction logs is an nonlinear problem. Nonlinear functions of the apparent conductivity are expanded into a Taylor series. After truncating the high order terms in this Taylor series, the nonlinear functions are linearized. An iterative procedure is then devised to solve the inversion problem. In each iteration, the Jacobian matrix is calculated, and a small variation computed using the least-squares method is used to modify the background medium. Finally, the inverted medium is obtained. The horizontal eigenstate method is used to solve the forward problem. It is found that a good inverted formation can be obtained by using measurements. In order to help the user simulate the induction logs conveniently, a Wellog Simulator, based on the X-window system, is developed. The application software (FORTRAN codes) embedded in the Simulator is designed to simulate the responses of the induction tools in the layered formation with dipping beds. The graphic user-interface part of the Wellog Simulator is implemented with C and Motif. Through the user interface, the user can prepare the simulation data, select the tools, simulate the logs and plot the results.

Lunar dust simulant containing nanophase iron and method for making the same

NASA Technical Reports Server (NTRS)

Hung, Chin-cheh (Inventor); McNatt, Jeremiah (Inventor)

2012-01-01

A lunar dust simulant containing nanophase iron and a method for making the same. Process (1) comprises a mixture of ferric chloride, fluorinated carbon powder, and glass beads, treating the mixture to produce nanophase iron, wherein the resulting lunar dust simulant contains .alpha.-iron nanoparticles, Fe.sub.2O.sub.3, and Fe.sub.3O.sub.4. Process (2) comprises a mixture of a material of mixed-metal oxides that contain iron and carbon black, treating the mixture to produce nanophase iron, wherein the resulting lunar dust simulant contains .alpha.-iron nanoparticles and Fe.sub.3O.sub.4.

High-resolution Monte Carlo simulation of flow and conservative transport in heterogeneous porous media: 2. Transport results

USGS Publications Warehouse

Naff, R.L.; Haley, D.F.; Sudicky, E.A.

1998-01-01

In this, the second of two papers concerned with the use of numerical simulation to examine flow and transport parameters in heterogeneous porous media via Monte Carlo methods, results from the transport aspect of these simulations are reported on. Transport simulations contained herein assume a finite pulse input of conservative tracer, and the numerical technique endeavors to realistically simulate tracer spreading as the cloud moves through a heterogeneous medium. Medium heterogeneity is limited to the hydraulic conductivity field, and generation of this field assumes that the hydraulic-conductivity process is second-order stationary. Methods of estimating cloud moments, and the interpretation of these moments, are discussed. Techniques for estimation of large-time macrodispersivities from cloud second-moment data, and for the approximation of the standard errors associated with these macrodispersivities, are also presented. These moment and macrodispersivity estimation techniques were applied to tracer clouds resulting from transport scenarios generated by specific Monte Carlo simulations. Where feasible, moments and macrodispersivities resulting from the Monte Carlo simulations are compared with first- and second-order perturbation analyses. Some limited results concerning the possible ergodic nature of these simulations, and the presence of non-Gaussian behavior of the mean cloud, are reported on as well.

Molecular dynamics simulations of thermally activated edge dislocation unpinning from voids in α -Fe

NASA Astrophysics Data System (ADS)

Byggmästar, J.; Granberg, F.; Nordlund, K.

2017-10-01

In this study, thermal unpinning of edge dislocations from voids in α -Fe is investigated by means of molecular dynamics simulations. The activation energy as a function of shear stress and temperature is systematically determined. Simulations with a constant applied stress are compared with dynamic simulations with a constant strain rate. We found that a constant applied stress results in a temperature-dependent activation energy. The temperature dependence is attributed to the elastic softening of iron. If the stress is normalized with the softening of the specific shear modulus, the activation energy is shown to be temperature-independent. From the dynamic simulations, the activation energy as a function of critical shear stress was determined using previously developed methods. The results from the dynamic simulations are in good agreement with the constant stress simulations, after the normalization. This indicates that the computationally more efficient dynamic method can be used to obtain the activation energy as a function of stress and temperature. The obtained relation between stress, temperature, and activation energy can be used to introduce a stochastic unpinning event in larger-scale simulation methods, such as discrete dislocation dynamics.

Assessing the convergence of LHS Monte Carlo simulations of wastewater treatment models.

PubMed

Benedetti, Lorenzo; Claeys, Filip; Nopens, Ingmar; Vanrolleghem, Peter A

2011-01-01

Monte Carlo (MC) simulation appears to be the only currently adopted tool to estimate global sensitivities and uncertainties in wastewater treatment modelling. Such models are highly complex, dynamic and non-linear, requiring long computation times, especially in the scope of MC simulation, due to the large number of simulations usually required. However, no stopping rule to decide on the number of simulations required to achieve a given confidence in the MC simulation results has been adopted so far in the field. In this work, a pragmatic method is proposed to minimize the computation time by using a combination of several criteria. It makes no use of prior knowledge about the model, is very simple, intuitive and can be automated: all convenient features in engineering applications. A case study is used to show an application of the method, and the results indicate that the required number of simulations strongly depends on the model output(s) selected, and on the type and desired accuracy of the analysis conducted. Hence, no prior indication is available regarding the necessary number of MC simulations, but the proposed method is capable of dealing with these variations and stopping the calculations after convergence is reached.

Fast estimation of first-order scattering in a medical x-ray computed tomography scanner using a ray-tracing technique.

PubMed

Liu, Xin

2014-01-01

This study describes a deterministic method for simulating the first-order scattering in a medical computed tomography scanner. The method was developed based on a physics model of x-ray photon interactions with matter and a ray tracing technique. The results from simulated scattering were compared to the ones from an actual scattering measurement. Two phantoms with homogeneous and heterogeneous material distributions were used in the scattering simulation and measurement. It was found that the simulated scatter profile was in agreement with the measurement result, with an average difference of 25% or less. Finally, tomographic images with artifacts caused by scatter were corrected based on the simulated scatter profiles. The image quality improved significantly.

Simulation of moving flat plate with unsteady translational motion using vortex method

NASA Astrophysics Data System (ADS)

Widodo, A. F.; Zuhal, L. R.

2013-10-01

This paper presents simulation of moving flate plate with unsteady translational motion using Lagrangianmeshless numerical simulation named vortex method. The method solves Navier-Stokes equations in term of vorticity. The solving strategy is splitting the equation into diffusion and convection term to be solved separately. The diffusion term is modeled by particles strength exchange(PSE) which is the most accurate of diffusion modeling in vortex method. The convection term that represents transport of particles is calculated by time step integration of velocity. Velocity of particles is natively calculated using Biot-Savart relation but for acceleration, fastmultiple method(FMM) is employed. The simulation is validated experimentally using digital particle image velocimetry(DPIV) and the results give good agreement.

The Application of Simulation Method in Isothermal Elastic Natural Gas Pipeline

NASA Astrophysics Data System (ADS)

Xing, Chunlei; Guan, Shiming; Zhao, Yue; Cao, Jinggang; Chu, Yanji

2018-02-01

This Elastic pipeline mathematic model is of crucial importance in natural gas pipeline simulation because of its compliance with the practical industrial cases. The numerical model of elastic pipeline will bring non-linear complexity to the discretized equations. Hence the Newton-Raphson method cannot achieve fast convergence in this kind of problems. Therefore A new Newton Based method with Powell-Wolfe Condition to simulate the Isothermal elastic pipeline flow is presented. The results obtained by the new method aregiven based on the defined boundary conditions. It is shown that the method converges in all cases and reduces significant computational cost.

A new battery-charging method suggested by molecular dynamics simulations.

PubMed

Abou Hamad, Ibrahim; Novotny, M A; Wipf, D O; Rikvold, P A

2010-03-20

Based on large-scale molecular dynamics simulations, we propose a new charging method that should be capable of charging a lithium-ion battery in a fraction of the time needed when using traditional methods. This charging method uses an additional applied oscillatory electric field. Our simulation results show that this charging method offers a great reduction in the average intercalation time for Li(+) ions, which dominates the charging time. The oscillating field not only increases the diffusion rate of Li(+) ions in the electrolyte but, more importantly, also enhances intercalation by lowering the corresponding overall energy barrier.

AESS: Accelerated Exact Stochastic Simulation

NASA Astrophysics Data System (ADS)

Jenkins, David D.; Peterson, Gregory D.

2011-12-01

The Stochastic Simulation Algorithm (SSA) developed by Gillespie provides a powerful mechanism for exploring the behavior of chemical systems with small species populations or with important noise contributions. Gene circuit simulations for systems biology commonly employ the SSA method, as do ecological applications. This algorithm tends to be computationally expensive, so researchers seek an efficient implementation of SSA. In this program package, the Accelerated Exact Stochastic Simulation Algorithm (AESS) contains optimized implementations of Gillespie's SSA that improve the performance of individual simulation runs or ensembles of simulations used for sweeping parameters or to provide statistically significant results. Program summaryProgram title: AESS Catalogue identifier: AEJW_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEJW_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: University of Tennessee copyright agreement No. of lines in distributed program, including test data, etc.: 10 861 No. of bytes in distributed program, including test data, etc.: 394 631 Distribution format: tar.gz Programming language: C for processors, CUDA for NVIDIA GPUs Computer: Developed and tested on various x86 computers and NVIDIA C1060 Tesla and GTX 480 Fermi GPUs. The system targets x86 workstations, optionally with multicore processors or NVIDIA GPUs as accelerators. Operating system: Tested under Ubuntu Linux OS and CentOS 5.5 Linux OS Classification: 3, 16.12 Nature of problem: Simulation of chemical systems, particularly with low species populations, can be accurately performed using Gillespie's method of stochastic simulation. Numerous variations on the original stochastic simulation algorithm have been developed, including approaches that produce results with statistics that exactly match the chemical master equation (CME) as well as other approaches that approximate the CME. Solution method: The Accelerated Exact Stochastic Simulation (AESS) tool provides implementations of a wide variety of popular variations on the Gillespie method. Users can select the specific algorithm considered most appropriate. Comparisons between the methods and with other available implementations indicate that AESS provides the fastest known implementation of Gillespie's method for a variety of test models. Users may wish to execute ensembles of simulations to sweep parameters or to obtain better statistical results, so AESS supports acceleration of ensembles of simulation using parallel processing with MPI, SSE vector units on x86 processors, and/or using NVIDIA GPUs with CUDA.

Fluid, solid and fluid-structure interaction simulations on patient-based abdominal aortic aneurysm models.

PubMed

Kelly, Sinead; O'Rourke, Malachy

2012-04-01

This article describes the use of fluid, solid and fluid-structure interaction simulations on three patient-based abdominal aortic aneurysm geometries. All simulations were carried out using OpenFOAM, which uses the finite volume method to solve both fluid and solid equations. Initially a fluid-only simulation was carried out on a single patient-based geometry and results from this simulation were compared with experimental results. There was good qualitative and quantitative agreement between the experimental and numerical results, suggesting that OpenFOAM is capable of predicting the main features of unsteady flow through a complex patient-based abdominal aortic aneurysm geometry. The intraluminal thrombus and arterial wall were then included, and solid stress and fluid-structure interaction simulations were performed on this, and two other patient-based abdominal aortic aneurysm geometries. It was found that the solid stress simulations resulted in an under-estimation of the maximum stress by up to 5.9% when compared with the fluid-structure interaction simulations. In the fluid-structure interaction simulations, flow induced pressure within the aneurysm was found to be up to 4.8% higher than the value of peak systolic pressure imposed in the solid stress simulations, which is likely to be the cause of the variation in the stress results. In comparing the results from the initial fluid-only simulation with results from the fluid-structure interaction simulation on the same patient, it was found that wall shear stress values varied by up to 35% between the two simulation methods. It was concluded that solid stress simulations are adequate to predict the maximum stress in an aneurysm wall, while fluid-structure interaction simulations should be performed if accurate prediction of the fluid wall shear stress is necessary. Therefore, the decision to perform fluid-structure interaction simulations should be based on the particular variables of interest in a given study.

KINETIC ENERGY FROM SUPERNOVA FEEDBACK IN HIGH-RESOLUTION GALAXY SIMULATIONS

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

Simpson, Christine M.; Bryan, Greg L.; Ostriker, Jeremiah P.

We describe a new method for adding a prescribed amount of kinetic energy to simulated gas modeled on a cartesian grid by directly altering grid cells’ mass and velocity in a distributed fashion. The method is explored in the context of supernova (SN) feedback in high-resolution (∼10 pc) hydrodynamic simulations of galaxy formation. Resolution dependence is a primary consideration in our application of the method, and simulations of isolated explosions (performed at different resolutions) motivate a resolution-dependent scaling for the injected fraction of kinetic energy that we apply in cosmological simulations of a 10{sup 9} M{sub ⊙} dwarf halo. Wemore » find that in high-density media (≳50 cm{sup −3}) with coarse resolution (≳4 pc per cell), results are sensitive to the initial kinetic energy fraction due to early and rapid cooling. In our galaxy simulations, the deposition of small amounts of SN energy in kinetic form (as little as 1%) has a dramatic impact on the evolution of the system, resulting in an order-of-magnitude suppression of stellar mass. The overall behavior of the galaxy in the two highest resolution simulations we perform appears to converge. We discuss the resulting distribution of stellar metallicities, an observable sensitive to galactic wind properties, and find that while the new method demonstrates increased agreement with observed systems, significant discrepancies remain, likely due to simplistic assumptions that neglect contributions from SNe Ia and stellar winds.« less

Numerical simulation of electromagnetic waves in Schwarzschild space-time by finite difference time domain method and Green function method

NASA Astrophysics Data System (ADS)

Jia, Shouqing; La, Dongsheng; Ma, Xuelian

2018-04-01

The finite difference time domain (FDTD) algorithm and Green function algorithm are implemented into the numerical simulation of electromagnetic waves in Schwarzschild space-time. FDTD method in curved space-time is developed by filling the flat space-time with an equivalent medium. Green function in curved space-time is obtained by solving transport equations. Simulation results validate both the FDTD code and Green function code. The methods developed in this paper offer a tool to solve electromagnetic scattering problems.

A reduced basis method for molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Vincent-Finley, Rachel Elisabeth

In this dissertation, we develop a method for molecular simulation based on principal component analysis (PCA) of a molecular dynamics trajectory and least squares approximation of a potential energy function. Molecular dynamics (MD) simulation is a computational tool used to study molecular systems as they evolve through time. With respect to protein dynamics, local motions, such as bond stretching, occur within femtoseconds, while rigid body and large-scale motions, occur within a range of nanoseconds to seconds. To capture motion at all levels, time steps on the order of a femtosecond are employed when solving the equations of motion and simulations must continue long enough to capture the desired large-scale motion. To date, simulations of solvated proteins on the order of nanoseconds have been reported. It is typically the case that simulations of a few nanoseconds do not provide adequate information for the study of large-scale motions. Thus, the development of techniques that allow longer simulation times can advance the study of protein function and dynamics. In this dissertation we use principal component analysis (PCA) to identify the dominant characteristics of an MD trajectory and to represent the coordinates with respect to these characteristics. We augment PCA with an updating scheme based on a reduced representation of a molecule and consider equations of motion with respect to the reduced representation. We apply our method to butane and BPTI and compare the results to standard MD simulations of these molecules. Our results indicate that the molecular activity with respect to our simulation method is analogous to that observed in the standard MD simulation with simulations on the order of picoseconds.

Numerical Simulation of a Seaway with Breaking

NASA Astrophysics Data System (ADS)

Dommermuth, Douglas; O'Shea, Thomas; Brucker, Kyle; Wyatt, Donald

2012-11-01

The focus of this presentation is to describe the recent efforts to simulate a fully non-linear seaway with breaking by using a high-order spectral (HOS) solution of the free-surface boundary value problem to drive a three-dimensional Volume of Fluid (VOF) solution. Historically, the two main types of simulations to simulate free-surface flows are the boundary integral equations method (BIEM) and high-order spectral (HOS) methods. BIEM calculations fail at the point at which the surface impacts upon itself, if not sooner, and HOS methods can only simulate a single valued free-surface. Both also employ a single-phase approximation in which the effects of the air on the water are neglected. Due to these limitations they are unable to simulate breaking waves and air entrainment. The Volume of Fluid (VOF) method on the other hand is suitable for modeling breaking waves and air entrainment. However it is computationally intractable to generate a realistic non-linear sea-state. Here, we use the HOS solution to quickly drive, or nudge, the VOF solution into a non-linear state. The computational strategies, mathematical formulation, and numerical implementation will be discussed. The results of the VOF simulation of a seaway with breaking will also be presented, and compared to the single phase, single valued HOS results.

A Method for Modeling the Intrinsic Dynamics of Intraindividual Variability: Recovering the Parameters of Simulated Oscillators in Multi-Wave Panel Data.

ERIC Educational Resources Information Center

Boker, Steven M.; Nesselroade, John R.

2002-01-01

Examined two methods for fitting models of intrinsic dynamics to intraindividual variability data by testing these techniques' behavior in equations through simulation studies. Among the main results is the demonstration that a local linear approximation of derivatives can accurately recover the parameters of a simulated linear oscillator, with…

Hydrologic Implications of Dynamical and Statistical Approaches to Downscaling Climate Model Outputs

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

Wood, Andrew W; Leung, Lai R; Sridhar, V

Six approaches for downscaling climate model outputs for use in hydrologic simulation were evaluated, with particular emphasis on each method's ability to produce precipitation and other variables used to drive a macroscale hydrology model applied at much higher spatial resolution than the climate model. Comparisons were made on the basis of a twenty-year retrospective (1975–1995) climate simulation produced by the NCAR-DOE Parallel Climate Model (PCM), and the implications of the comparison for a future (2040–2060) PCM climate scenario were also explored. The six approaches were made up of three relatively simple statistical downscaling methods – linear interpolation (LI), spatial disaggregationmore » (SD), and bias-correction and spatial disaggregation (BCSD) – each applied to both PCM output directly (at T42 spatial resolution), and after dynamical downscaling via a Regional Climate Model (RCM – at ½-degree spatial resolution), for downscaling the climate model outputs to the 1/8-degree spatial resolution of the hydrological model. For the retrospective climate simulation, results were compared to an observed gridded climatology of temperature and precipitation, and gridded hydrologic variables resulting from forcing the hydrologic model with observations. The most significant findings are that the BCSD method was successful in reproducing the main features of the observed hydrometeorology from the retrospective climate simulation, when applied to both PCM and RCM outputs. Linear interpolation produced better results using RCM output than PCM output, but both methods (PCM-LI and RCM-LI) lead to unacceptably biased hydrologic simulations. Spatial disaggregation of the PCM output produced results similar to those achieved with the RCM interpolated output; nonetheless, neither PCM nor RCM output was useful for hydrologic simulation purposes without a bias-correction step. For the future climate scenario, only the BCSD-method (using PCM or RCM) was able to produce hydrologically plausible results. With the BCSD method, the RCM-derived hydrology was more sensitive to climate change than the PCM-derived hydrology.« less

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

Daleu, C. L.; Plant, R. S.; Woolnough, S. J.

Here, as part of an international intercomparison project, a set of single-column models (SCMs) and cloud-resolving models (CRMs) are run under the weak-temperature gradient (WTG) method and the damped gravity wave (DGW) method. For each model, the implementation of the WTG or DGW method involves a simulated column which is coupled to a reference state defined with profiles obtained from the same model in radiative-convective equilibrium. The simulated column has the same surface conditions as the reference state and is initialized with profiles from the reference state. We performed systematic comparison of the behavior of different models under a consistentmore » implementation of the WTG method and the DGW method and systematic comparison of the WTG and DGW methods in models with different physics and numerics. CRMs and SCMs produce a variety of behaviors under both WTG and DGW methods. Some of the models reproduce the reference state while others sustain a large-scale circulation which results in either substantially lower or higher precipitation compared to the value of the reference state. CRMs show a fairly linear relationship between precipitation and circulation strength. SCMs display a wider range of behaviors than CRMs. Some SCMs under the WTG method produce zero precipitation. Within an individual SCM, a DGW simulation and a corresponding WTG simulation can produce different signed circulation. When initialized with a dry troposphere, DGW simulations always result in a precipitating equilibrium state. The greatest sensitivities to the initial moisture conditions occur for multiple stable equilibria in some WTG simulations, corresponding to either a dry equilibrium state when initialized as dry or a precipitating equilibrium state when initialized as moist. Multiple equilibria are seen in more WTG simulations for higher SST. In some models, the existence of multiple equilibria is sensitive to some parameters in the WTG calculations.« less

Impacts of building geometry modeling methods on the simulation results of urban building energy models

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

Chen, Yixing; Hong, Tianzhen

We present that urban-scale building energy modeling (UBEM)—using building modeling to understand how a group of buildings will perform together—is attracting increasing attention in the energy modeling field. Unlike modeling a single building, which will use detailed information, UBEM generally uses existing building stock data consisting of high-level building information. This study evaluated the impacts of three zoning methods and the use of floor multipliers on the simulated energy use of 940 office and retail buildings in three climate zones using City Building Energy Saver. The first zoning method, OneZone, creates one thermal zone per floor using the target building'smore » footprint. The second zoning method, AutoZone, splits the building's footprint into perimeter and core zones. A novel, pixel-based automatic zoning algorithm is developed for the AutoZone method. The third zoning method, Prototype, uses the U.S. Department of Energy's reference building prototype shapes. Results show that simulated source energy use of buildings with the floor multiplier are marginally higher by up to 2.6% than those modeling each floor explicitly, which take two to three times longer to run. Compared with the AutoZone method, the OneZone method results in decreased thermal loads and less equipment capacities: 15.2% smaller fan capacity, 11.1% smaller cooling capacity, 11.0% smaller heating capacity, 16.9% less heating loads, and 7.5% less cooling loads. Source energy use differences range from -7.6% to 5.1%. When comparing the Prototype method with the AutoZone method, source energy use differences range from -12.1% to 19.0%, and larger ranges of differences are found for the thermal loads and equipment capacities. This study demonstrated that zoning methods have a significant impact on the simulated energy use of UBEM. Finally, one recommendation resulting from this study is to use the AutoZone method with floor multiplier to obtain accurate results while balancing the simulation run time for UBEM.« less

Impacts of building geometry modeling methods on the simulation results of urban building energy models

DOE PAGES

Chen, Yixing; Hong, Tianzhen

2018-02-20

We present that urban-scale building energy modeling (UBEM)—using building modeling to understand how a group of buildings will perform together—is attracting increasing attention in the energy modeling field. Unlike modeling a single building, which will use detailed information, UBEM generally uses existing building stock data consisting of high-level building information. This study evaluated the impacts of three zoning methods and the use of floor multipliers on the simulated energy use of 940 office and retail buildings in three climate zones using City Building Energy Saver. The first zoning method, OneZone, creates one thermal zone per floor using the target building'smore » footprint. The second zoning method, AutoZone, splits the building's footprint into perimeter and core zones. A novel, pixel-based automatic zoning algorithm is developed for the AutoZone method. The third zoning method, Prototype, uses the U.S. Department of Energy's reference building prototype shapes. Results show that simulated source energy use of buildings with the floor multiplier are marginally higher by up to 2.6% than those modeling each floor explicitly, which take two to three times longer to run. Compared with the AutoZone method, the OneZone method results in decreased thermal loads and less equipment capacities: 15.2% smaller fan capacity, 11.1% smaller cooling capacity, 11.0% smaller heating capacity, 16.9% less heating loads, and 7.5% less cooling loads. Source energy use differences range from -7.6% to 5.1%. When comparing the Prototype method with the AutoZone method, source energy use differences range from -12.1% to 19.0%, and larger ranges of differences are found for the thermal loads and equipment capacities. This study demonstrated that zoning methods have a significant impact on the simulated energy use of UBEM. Finally, one recommendation resulting from this study is to use the AutoZone method with floor multiplier to obtain accurate results while balancing the simulation run time for UBEM.« less

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

Ortiz-Ramírez, Pablo, E-mail: rapeitor@ug.uchile.cl; Ruiz, Andrés

The Monte Carlo simulation of the gamma spectroscopy systems is a common practice in these days. The most popular softwares to do this are MCNP and Geant4 codes. The intrinsic spatial efficiency method is a general and absolute method to determine the absolute efficiency of a spectroscopy system for any extended sources, but this was only demonstrated experimentally for cylindrical sources. Due to the difficulty that the preparation of sources with any shape represents, the simplest way to do this is by the simulation of the spectroscopy system and the source. In this work we present the validation of themore » intrinsic spatial efficiency method for sources with different geometries and for photons with an energy of 661.65 keV. In the simulation the matrix effects (the auto-attenuation effect) are not considered, therefore these results are only preliminaries. The MC simulation is carried out using the FLUKA code and the absolute efficiency of the detector is determined using two methods: the statistical count of Full Energy Peak (FEP) area (traditional method) and the intrinsic spatial efficiency method. The obtained results show total agreement between the absolute efficiencies determined by the traditional method and the intrinsic spatial efficiency method. The relative bias is lesser than 1% in all cases.« less

Extension and Validation of a Hybrid Particle-Finite Element Method for Hypervelocity Impact Simulation. Chapter 2

NASA Technical Reports Server (NTRS)

Fahrenthold, Eric P.; Shivarama, Ravishankar

2004-01-01

The hybrid particle-finite element method of Fahrenthold and Horban, developed for the simulation of hypervelocity impact problems, has been extended to include new formulations of the particle-element kinematics, additional constitutive models, and an improved numerical implementation. The extended formulation has been validated in three dimensional simulations of published impact experiments. The test cases demonstrate good agreement with experiment, good parallel speedup, and numerical convergence of the simulation results.

Computing pKa Values with a Mixing Hamiltonian Quantum Mechanical/Molecular Mechanical Approach.

PubMed

Liu, Yang; Fan, Xiaoli; Jin, Yingdi; Hu, Xiangqian; Hu, Hao

2013-09-10

Accurate computation of the pKa value of a compound in solution is important but challenging. Here, a new mixing quantum mechanical/molecular mechanical (QM/MM) Hamiltonian method is developed to simulate the free-energy change associated with the protonation/deprotonation processes in solution. The mixing Hamiltonian method is designed for efficient quantum mechanical free-energy simulations by alchemically varying the nuclear potential, i.e., the nuclear charge of the transforming nucleus. In pKa calculation, the charge on the proton is varied in fraction between 0 and 1, corresponding to the fully deprotonated and protonated states, respectively. Inspired by the mixing potential QM/MM free energy simulation method developed previously [H. Hu and W. T. Yang, J. Chem. Phys. 2005, 123, 041102], this method succeeds many advantages of a large class of λ-coupled free-energy simulation methods and the linear combination of atomic potential approach. Theory and technique details of this method, along with the calculation results of the pKa of methanol and methanethiol molecules in aqueous solution, are reported. The results show satisfactory agreement with the experimental data.

Fluctuations, noise, and numerical methods in gyrokinetic particle-in-cell simulations

NASA Astrophysics Data System (ADS)

Jenkins, Thomas Grant

In this thesis, the role of the "marker weight" (or "particle weight") used in gyrokinetic particle-in-cell (PIC) simulations is explored. Following a review of the foundations and major developments of gyrokinetic theory, key concepts of the Monte Carlo methods which form the basis for PIC simulations are set forth. Consistent with these methods, a Klimontovich representation for the set of simulation markers is developed in the extended phase space {R, v||, v ⊥, W, P} (with the additional coordinates representing weight fields); clear distinctions are consequently established between the marker distribution function and various physical distribution functions (arising from diverse moments of the marker distribution). Equations describing transport in the simulation are shown to be easily derivable using the formalism. The necessity of a two-weight model for nonequilibrium simulations is demonstrated, and a simple method for calculating the second (background-related) weight is presented. Procedures for arbitrary marker loading schemes in gyrokinetic PIC simulations are outlined; various initialization methods for simulations are compared. Possible effects of inadequate velocity-space resolution in gyrokinetic continuum simulations are explored. The "partial-f" simulation method is developed and its limitations indicated. A quasilinear treatment of electrostatic drift waves is shown to correctly predict nonlinear saturation amplitudes, and the relevance of the gyrokinetic fluctuation-dissipation theorem in assessing the effects of discrete-marker-induced statistical noise on the resulting marginally stable states is demonstrated.

Ultrasonic Phased Array Inspection for an Isogrid Structural Element with Cracks

NASA Technical Reports Server (NTRS)

Roth, D. J.; Tokars, R. P.; Martin, R. E.; Rauser, R. W.; Aldrin, J. C.; Schumacher, E. J.

2010-01-01

In this investigation, a T-shaped aluminum alloy isogrid stiffener element used in aerospace applications was inspected with ultrasonic phased array methods. The isogrid stiffener element had various crack configurations emanating from bolt holes. Computational simulation methods were used to mimic the experiments in order to help understand experimental results. The results of this study indicate that it is at least partly feasible to interrogate this type of geometry with the given flaw configurations using phased array ultrasonics. The simulation methods were critical in helping explain the experimental results and, with some limitation, can be used to predict inspection results.

Extension of a coarse grained particle method to simulate heat transfer in fluidized beds

DOE PAGES

Lu, Liqiang; Morris, Aaron; Li, Tingwen; ...

2017-04-18

The heat transfer in a gas-solids fluidized bed is simulated with computational fluid dynamic-discrete element method (CFD-DEM) and coarse grained particle method (CGPM). In CGPM fewer numerical particles and their collisions are tracked by lumping several real particles into a computational parcel. Here, the assumption is that the real particles inside a coarse grained particle (CGP) are made from same species and share identical physical properties including density, diameter and temperature. The parcel-fluid convection term in CGPM is calculated using the same method as in DEM. For all other heat transfer mechanisms, we derive in this study mathematical expressions thatmore » relate the new heat transfer terms for CGPM to those traditionally derived in DEM. This newly derived CGPM model is verified and validated by comparing the results with CFD-DEM simulation results and experiment data. The numerical results compare well with experimental data for both hydrodynamics and temperature profiles. Finally, the proposed CGPM model can be used for fast and accurate simulations of heat transfer in large scale gas-solids fluidized beds.« less

Extension of a coarse grained particle method to simulate heat transfer in fluidized beds

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

Lu, Liqiang; Morris, Aaron; Li, Tingwen

The heat transfer in a gas-solids fluidized bed is simulated with computational fluid dynamic-discrete element method (CFD-DEM) and coarse grained particle method (CGPM). In CGPM fewer numerical particles and their collisions are tracked by lumping several real particles into a computational parcel. Here, the assumption is that the real particles inside a coarse grained particle (CGP) are made from same species and share identical physical properties including density, diameter and temperature. The parcel-fluid convection term in CGPM is calculated using the same method as in DEM. For all other heat transfer mechanisms, we derive in this study mathematical expressions thatmore » relate the new heat transfer terms for CGPM to those traditionally derived in DEM. This newly derived CGPM model is verified and validated by comparing the results with CFD-DEM simulation results and experiment data. The numerical results compare well with experimental data for both hydrodynamics and temperature profiles. Finally, the proposed CGPM model can be used for fast and accurate simulations of heat transfer in large scale gas-solids fluidized beds.« less

Simulation and evaluation of rupturable coated capsules by finite element method.

PubMed

Yang, Yan; Fang, Jie; Shen, Lian; Shan, Weiguang

2017-03-15

The objective of this study was to simulate and evaluate the burst behavior of rupturable coated capsules by finite element method (FEM). Film and coated capsules were prepared by dip-coating method and their dimensions were determined by stereomicroscope. Mechanical properties of the film were measured by tensile test and used as material properties of FEM models. Swelling pressure was determined by restrained expansion method and applied to the internal surface of FEM models. Water uptake of coated capsules was determined to study the formation of internal pressure. Burst test and in vitro dissolution was used to verify the FEM models, which were used to study and predict the coating burst behavior. Simulated results of coating burst behavior were well agreed with the experiment results. Swelling pressure, material properties and dimensions of coating had influence on the maximum stress. Burst pressure and critical L-HPC content were calculated for burst prediction and formulation optimization. FEM simulation was a feasible way to simulate and evaluate the burst behavior of coated capsules. Copyright © 2017 Elsevier B.V. All rights reserved.

GAPPARD: a computationally efficient method of approximating gap-scale disturbance in vegetation models

NASA Astrophysics Data System (ADS)

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

2013-02-01

Models of vegetation dynamics that are designed for application at spatial scales larger than individual forest gaps suffer from several limitations. Typically, either a population average approximation is used that results in unrealistic tree allometry and forest stand structure, or models have a high computational demand because they need to simulate both a series of age-based cohorts and a number of replicate patches to account for stochastic gap-scale disturbances. The detail required by the latter method increases the number of calculations by two to three orders of magnitude compared to the less realistic population average approach. In an effort to increase the efficiency of dynamic vegetation models without sacrificing realism, and to explore patterns of spatial scaling in forests, we developed a new method for simulating stand-replacing disturbances that is both accurate and 10-50x faster than approaches that use replicate patches. The GAPPARD (approximating GAP model results with a Probabilistic Approach to account for stand Replacing Disturbances) method works by postprocessing the output of deterministic, undisturbed simulations of a cohort-based vegetation model by deriving the distribution of patch ages at any point in time on the basis of a disturbance probability. With this distribution, the expected value of any output variable can be calculated from the output values of the deterministic undisturbed run at the time corresponding to the patch age. To account for temporal changes in model forcing, e.g., as a result of climate change, GAPPARD performs a series of deterministic simulations and interpolates between the results in the postprocessing step. We integrated the GAPPARD method in the forest models LPJ-GUESS and TreeM-LPJ, and evaluated these in a series of simulations along an altitudinal transect of an inner-alpine valley. With GAPPARD applied to LPJ-GUESS results were insignificantly different from the output of the original model LPJ-GUESS using 100 replicate patches, but simulation time was reduced by approximately the factor 10. Our new method is therefore highly suited rapidly approximating LPJ-GUESS results, and provides the opportunity for future studies over large spatial domains, allows easier parameterization of tree species, faster identification of areas of interesting simulation results, and comparisons with large-scale datasets and forest models.

Geometrical force constraint method for vessel and x-ray angiogram simulation.

PubMed

Song, Shuang; Yang, Jian; Fan, Jingfan; Cong, Weijian; Ai, Danni; Zhao, Yitian; Wang, Yongtian

2016-01-01

This study proposes a novel geometrical force constraint method for 3-D vasculature modeling and angiographic image simulation. For this method, space filling force, gravitational force, and topological preserving force are proposed and combined for the optimization of the topology of the vascular structure. The surface covering force and surface adhesion force are constructed to drive the growth of the vasculature on any surface. According to the combination effects of the topological and surface adhering forces, a realistic vasculature can be effectively simulated on any surface. The image projection of the generated 3-D vascular structures is simulated according to the perspective projection and energy attenuation principles of X-rays. Finally, the simulated projection vasculature is fused with a predefined angiographic mask image to generate a realistic angiogram. The proposed method is evaluated on a CT image and three generally utilized surfaces. The results fully demonstrate the effectiveness and robustness of the proposed method.

Simulation of Triple Oxidation Ditch Wastewater Treatment Process

NASA Astrophysics Data System (ADS)

Yang, Yue; Zhang, Jinsong; Liu, Lixiang; Hu, Yongfeng; Xu, Ziming

2010-11-01

This paper presented the modeling mechanism and method of a sewage treatment system. A triple oxidation ditch process of a WWTP was simulated based on activated sludge model ASM2D with GPS-X software. In order to identify the adequate model structure to be implemented into the GPS-X environment, the oxidation ditch was divided into several completely stirred tank reactors depended on the distribution of aeration devices and dissolved oxygen concentration. The removal efficiency of COD, ammonia nitrogen, total nitrogen, total phosphorus and SS were simulated by GPS-X software with influent quality data of this WWTP from June to August 2009, to investigate the differences between the simulated results and the actual results. The results showed that, the simulated values could well reflect the actual condition of the triple oxidation ditch process. Mathematical modeling method was appropriate in effluent quality predicting and process optimizing.

Partial Variance of Increments Method in Solar Wind Observations and Plasma Simulations

NASA Astrophysics Data System (ADS)

Greco, A.; Matthaeus, W. H.; Perri, S.; Osman, K. T.; Servidio, S.; Wan, M.; Dmitruk, P.

2018-02-01

The method called "PVI" (Partial Variance of Increments) has been increasingly used in analysis of spacecraft and numerical simulation data since its inception in 2008. The purpose of the method is to study the kinematics and formation of coherent structures in space plasmas, a topic that has gained considerable attention, leading the development of identification methods, observations, and associated theoretical research based on numerical simulations. This review paper will summarize key features of the method and provide a synopsis of the main results obtained by various groups using the method. This will enable new users or those considering methods of this type to find details and background collected in one place.

Non-destructive identification of unknown minor phases in polycrystalline bulk alloys using three-dimensional X-ray diffraction

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

Yang, Yiming, E-mail: yangyiming1988@outlook.com

Minor phases make considerable contributions to the mechanical and physical properties of metals and alloys. Unfortunately, it is difficult to identify unknown minor phases in a bulk polycrystalline material using conventional metallographic methods. Here, a non-destructive method based on three-dimensional X-ray diffraction (3DXRD) is developed to solve this problem. Simulation results demonstrate that this method is simultaneously able to identify minor phase grains and reveal their positions, orientations and sizes within bulk alloys. According to systematic simulations, the 3DXRD method is practicable for an extensive sample set, including polycrystalline alloys with hexagonal, orthorhombic and cubic minor phases. Experiments were alsomore » conducted to confirm the simulation results. The results for a bulk sample of aluminum alloy AA6061 show that the crystal grains of an unexpected γ-Fe (austenite) phase can be identified, three-dimensionally and nondestructively. Therefore, we conclude that the 3DXRD method is a powerful tool for the identification of unknown minor phases in bulk alloys belonging to a variety of crystal systems. This method also has the potential to be used for in situ observations of the effects of minor phases on the crystallographic behaviors of alloys. - Highlights: •A method based on 3DXRD is developed for identification of unknown minor phase. •Grain position, orientation and size, is simultaneously acquired. •A systematic simulation demonstrated the applicability of the proposed method. •Experimental results on a AA6061 sample confirmed the practicability of the method.« less

An object-oriented simulator for 3D digital breast tomosynthesis imaging system.

PubMed

Seyyedi, Saeed; Cengiz, Kubra; Kamasak, Mustafa; Yildirim, Isa

2013-01-01

Digital breast tomosynthesis (DBT) is an innovative imaging modality that provides 3D reconstructed images of breast to detect the breast cancer. Projections obtained with an X-ray source moving in a limited angle interval are used to reconstruct 3D image of breast. Several reconstruction algorithms are available for DBT imaging. Filtered back projection algorithm has traditionally been used to reconstruct images from projections. Iterative reconstruction algorithms such as algebraic reconstruction technique (ART) were later developed. Recently, compressed sensing based methods have been proposed in tomosynthesis imaging problem. We have developed an object-oriented simulator for 3D digital breast tomosynthesis (DBT) imaging system using C++ programming language. The simulator is capable of implementing different iterative and compressed sensing based reconstruction methods on 3D digital tomosynthesis data sets and phantom models. A user friendly graphical user interface (GUI) helps users to select and run the desired methods on the designed phantom models or real data sets. The simulator has been tested on a phantom study that simulates breast tomosynthesis imaging problem. Results obtained with various methods including algebraic reconstruction technique (ART) and total variation regularized reconstruction techniques (ART+TV) are presented. Reconstruction results of the methods are compared both visually and quantitatively by evaluating performances of the methods using mean structural similarity (MSSIM) values.

An Object-Oriented Simulator for 3D Digital Breast Tomosynthesis Imaging System

PubMed Central

Cengiz, Kubra

2013-01-01

Digital breast tomosynthesis (DBT) is an innovative imaging modality that provides 3D reconstructed images of breast to detect the breast cancer. Projections obtained with an X-ray source moving in a limited angle interval are used to reconstruct 3D image of breast. Several reconstruction algorithms are available for DBT imaging. Filtered back projection algorithm has traditionally been used to reconstruct images from projections. Iterative reconstruction algorithms such as algebraic reconstruction technique (ART) were later developed. Recently, compressed sensing based methods have been proposed in tomosynthesis imaging problem. We have developed an object-oriented simulator for 3D digital breast tomosynthesis (DBT) imaging system using C++ programming language. The simulator is capable of implementing different iterative and compressed sensing based reconstruction methods on 3D digital tomosynthesis data sets and phantom models. A user friendly graphical user interface (GUI) helps users to select and run the desired methods on the designed phantom models or real data sets. The simulator has been tested on a phantom study that simulates breast tomosynthesis imaging problem. Results obtained with various methods including algebraic reconstruction technique (ART) and total variation regularized reconstruction techniques (ART+TV) are presented. Reconstruction results of the methods are compared both visually and quantitatively by evaluating performances of the methods using mean structural similarity (MSSIM) values. PMID:24371468

A hybrid method of estimating pulsating flow parameters in the space-time domain

NASA Astrophysics Data System (ADS)

Pałczyński, Tomasz

2017-05-01

This paper presents a method for estimating pulsating flow parameters in partially open pipes, such as pipelines, internal combustion engine inlets, exhaust pipes and piston compressors. The procedure is based on the method of characteristics, and employs a combination of measurements and simulations. An experimental test rig is described, which enables pressure, temperature and mass flow rate to be measured within a defined cross section. The second part of the paper discusses the main assumptions of a simulation algorithm elaborated in the Matlab/Simulink environment. The simulation results are shown as 3D plots in the space-time domain, and compared with proposed models of phenomena relating to wave propagation, boundary conditions, acoustics and fluid mechanics. The simulation results are finally compared with acoustic phenomena, with an emphasis on the identification of resonant frequencies.

Three-dimensional smoothed particle hydrodynamics simulation for injection molding flow of short fiber-reinforced polymer composites

NASA Astrophysics Data System (ADS)

He, Liping; Lu, Gang; Chen, Dachuan; Li, Wenjun; Lu, Chunsheng

2017-07-01

This paper investigates the three-dimensional (3D) injection molding flow of short fiber-reinforced polymer composites using a smoothed particle hydrodynamics (SPH) simulation method. The polymer melt was modeled as a power law fluid and the fibers were considered as rigid cylindrical bodies. The filling details and fiber orientation in the injection-molding process were studied. The results indicated that the SPH method could effectively predict the order of filling, fiber accumulation, and heterogeneous distribution of fibers. The SPH simulation also showed that fibers were mainly aligned to the flow direction in the skin layer and inclined to the flow direction in the core layer. Additionally, the fiber-orientation state in the simulation was quantitatively analyzed and found to be consistent with the results calculated by conventional tensor methods.

Numerical study of rotating detonation engine with an array of injection holes

NASA Astrophysics Data System (ADS)

Yao, S.; Han, X.; Liu, Y.; Wang, J.

2017-05-01

This paper aims to adopt the method of injection via an array of holes in three-dimensional numerical simulations of a rotating detonation engine (RDE). The calculation is based on the Euler equations coupled with a one-step Arrhenius chemistry model. A pre-mixed stoichiometric hydrogen-air mixture is used. The present study uses a more practical fuel injection method in RDE simulations, injection via an array of holes, which is different from the previous conventional simulations where a relatively simple full injection method is usually adopted. The computational results capture some important experimental observations and a transient period after initiation. These phenomena are usually absent in conventional RDE simulations due to the use of an idealistic injection approximation. The results are compared with those obtained from other numerical studies and experiments with RDEs.

A Machine Learning Method for the Prediction of Receptor Activation in the Simulation of Synapses

PubMed Central

Montes, Jesus; Gomez, Elena; Merchán-Pérez, Angel; DeFelipe, Javier; Peña, Jose-Maria

2013-01-01

Chemical synaptic transmission involves the release of a neurotransmitter that diffuses in the extracellular space and interacts with specific receptors located on the postsynaptic membrane. Computer simulation approaches provide fundamental tools for exploring various aspects of the synaptic transmission under different conditions. In particular, Monte Carlo methods can track the stochastic movements of neurotransmitter molecules and their interactions with other discrete molecules, the receptors. However, these methods are computationally expensive, even when used with simplified models, preventing their use in large-scale and multi-scale simulations of complex neuronal systems that may involve large numbers of synaptic connections. We have developed a machine-learning based method that can accurately predict relevant aspects of the behavior of synapses, such as the percentage of open synaptic receptors as a function of time since the release of the neurotransmitter, with considerably lower computational cost compared with the conventional Monte Carlo alternative. The method is designed to learn patterns and general principles from a corpus of previously generated Monte Carlo simulations of synapses covering a wide range of structural and functional characteristics. These patterns are later used as a predictive model of the behavior of synapses under different conditions without the need for additional computationally expensive Monte Carlo simulations. This is performed in five stages: data sampling, fold creation, machine learning, validation and curve fitting. The resulting procedure is accurate, automatic, and it is general enough to predict synapse behavior under experimental conditions that are different to the ones it has been trained on. Since our method efficiently reproduces the results that can be obtained with Monte Carlo simulations at a considerably lower computational cost, it is suitable for the simulation of high numbers of synapses and it is therefore an excellent tool for multi-scale simulations. PMID:23894367

Hierarchical Simulation to Assess Hardware and Software Dependability

NASA Technical Reports Server (NTRS)

Ries, Gregory Lawrence

1997-01-01

This thesis presents a method for conducting hierarchical simulations to assess system hardware and software dependability. The method is intended to model embedded microprocessor systems. A key contribution of the thesis is the idea of using fault dictionaries to propagate fault effects upward from the level of abstraction where a fault model is assumed to the system level where the ultimate impact of the fault is observed. A second important contribution is the analysis of the software behavior under faults as well as the hardware behavior. The simulation method is demonstrated and validated in four case studies analyzing Myrinet, a commercial, high-speed networking system. One key result from the case studies shows that the simulation method predicts the same fault impact 87.5% of the time as is obtained by similar fault injections into a real Myrinet system. Reasons for the remaining discrepancy are examined in the thesis. A second key result shows the reduction in the number of simulations needed due to the fault dictionary method. In one case study, 500 faults were injected at the chip level, but only 255 propagated to the system level. Of these 255 faults, 110 shared identical fault dictionary entries at the system level and so did not need to be resimulated. The necessary number of system-level simulations was therefore reduced from 500 to 145. Finally, the case studies show how the simulation method can be used to improve the dependability of the target system. The simulation analysis was used to add recovery to the target software for the most common fault propagation mechanisms that would cause the software to hang. After the modification, the number of hangs was reduced by 60% for fault injections into the real system.

Interprofessional, multiple step simulation course improves pediatric resident and nursing staff management of pediatric patients with diabetic ketoacidosis

PubMed Central

Larson-Williams, Linnea M; Youngblood, Amber Q; Peterson, Dawn Taylor; Zinkan, J Lynn; White, Marjorie L; Abdul-Latif, Hussein; Matalka, Leen; Epps, Stephen N; Tofil, Nancy M

2016-01-01

AIM To investigate the use of a multidisciplinary, longitudinal simulation to educate pediatric residents and nurses on management of pediatric diabetic ketoacidosis. METHODS A multidisciplinary, multiple step simulation course was developed by faculty and staff using a modified Delphi method from the Pediatric Simulation Center and pediatric endocrinology department. Effectiveness of the simulation for the residents was measured with a pre- and post-test and a reference group not exposed to simulation. A follow up post-test was completed 3-6 mo after the simulation. Nurses completed a survey regarding the education activity. RESULTS Pediatric and medicine-pediatric residents (n = 20) and pediatric nurses (n = 25) completed the simulation course. Graduating residents (n = 16) were used as reference group. Pretest results were similar in the control and intervention group (74% ± 10% vs 76% ± 15%, P = 0.658). After completing the intervention, participants improved in the immediate post-test in comparison to themselves and the control group (84% ± 12% post study; P < 0.05). The 3-6 mo follow up post-test results demonstrated knowledge decay when compared to their immediate post-test results (78% ± 14%, P = 0.761). Residents and nurses felt the interdisciplinary and longitudinal nature of the simulation helped with learning. CONCLUSION Results suggest a multidisciplinary, longitudinal simulation improves immediate post-intervention knowledge but important knowledge decay occurs, future studies are needed to determine ways to decrease this decay. PMID:27896145

Assessing the applicability of WRF optimal parameters under the different precipitation simulations in the Greater Beijing Area

NASA Astrophysics Data System (ADS)

Di, Zhenhua; Duan, Qingyun; Wang, Chen; Ye, Aizhong; Miao, Chiyuan; Gong, Wei

2018-03-01

Forecasting skills of the complex weather and climate models have been improved by tuning the sensitive parameters that exert the greatest impact on simulated results based on more effective optimization methods. However, whether the optimal parameter values are still work when the model simulation conditions vary, which is a scientific problem deserving of study. In this study, a highly-effective optimization method, adaptive surrogate model-based optimization (ASMO), was firstly used to tune nine sensitive parameters from four physical parameterization schemes of the Weather Research and Forecasting (WRF) model to obtain better summer precipitation forecasting over the Greater Beijing Area in China. Then, to assess the applicability of the optimal parameter values, simulation results from the WRF model with default and optimal parameter values were compared across precipitation events, boundary conditions, spatial scales, and physical processes in the Greater Beijing Area. The summer precipitation events from 6 years were used to calibrate and evaluate the optimal parameter values of WRF model. Three boundary data and two spatial resolutions were adopted to evaluate the superiority of the calibrated optimal parameters to default parameters under the WRF simulations with different boundary conditions and spatial resolutions, respectively. Physical interpretations of the optimal parameters indicating how to improve precipitation simulation results were also examined. All the results showed that the optimal parameters obtained by ASMO are superior to the default parameters for WRF simulations for predicting summer precipitation in the Greater Beijing Area because the optimal parameters are not constrained by specific precipitation events, boundary conditions, and spatial resolutions. The optimal values of the nine parameters were determined from 127 parameter samples using the ASMO method, which showed that the ASMO method is very highly-efficient for optimizing WRF model parameters.

Discrete Element Method (DEM) Simulations using PFC3D

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

Matt Evans

Contains input scripts, background information, reduced data, and results associated with the discrete element method (DEM) simulations of interface shear tests, plate anchor pullout tests, and torpedo anchor installation and pullout tests, using the software PFC3D (v4.0).

Studies of concentration and temperature dependences of precipitation kinetics in iron-copper alloys using kinetic Monte Carlo and stochastic statistical simulations

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

Khromov, K. Yu.; Vaks, V. G., E-mail: vaks@mbslab.kiae.ru; Zhuravlev, I. A.

2013-02-15

The previously developed ab initio model and the kinetic Monte Carlo method (KMCM) are used to simulate precipitation in a number of iron-copper alloys with different copper concentrations x and temperatures T. The same simulations are also made using an improved version of the previously suggested stochastic statistical method (SSM). The results obtained enable us to make a number of general conclusions about the dependences of the decomposition kinetics in Fe-Cu alloys on x and T. We also show that the SSM usually describes the precipitation kinetics in good agreement with the KMCM, and using the SSM in conjunction withmore » the KMCM allows extending the KMC simulations to the longer evolution times. The results of simulations seem to agree with available experimental data for Fe-Cu alloys within statistical errors of simulations and the scatter of experimental results. Comparison of simulation results with experiments for some multicomponent Fe-Cu-based alloys allows making certain conclusions about the influence of alloying elements in these alloys on the precipitation kinetics at different stages of evolution.« less

The consideration of atmospheric stability within wind farm AEP calculations

NASA Astrophysics Data System (ADS)

Schmidt, Jonas; Chang, Chi-Yao; Dörenkämper, Martin; Salimi, Milad; Teichmann, Tim; Stoevesandt, Bernhard

2016-09-01

The annual energy production of an existing wind farm including thermal stratification is calculated with two different methods and compared to the average of three years of SCADA data. The first method is based on steady state computational fluid dynamics simulations and the assumption of Reynolds-similarity at hub height. The second method is a wake modelling calculation, where a new stratification transformation model was imposed on the Jensen an Ainslie wake models. The inflow states for both approaches were obtained from one year WRF simulation data of the site. Although all models underestimate the mean wind speed and wake effects, the results from the phenomenological wake transformation are compatible with high-fidelity simulation results.

Bending behaviors of fully covered biodegradable polydioxanone biliary stent for human body by finite element method.

PubMed

Liu, Yanhui; Zhu, Guoqing; Yang, Huazhe; Wang, Conger; Zhang, Peihua; Han, Guangting

2018-01-01

This paper presents a study of the bending flexibility of fully covered biodegradable polydioxanone biliary stents (FCBPBs) developed for human body. To investigate the relationship between the bending load and structure parameter (monofilament diameter and braid-pin number), biodegradable polydioxanone biliary stents derived from braiding method were covered with membrane prepared via electrospinning method, and nine FCBPBSs were then obtained for bending test to evaluate the bending flexibility. In addition, by the finite element method, nine numerical models based on actual biliary stent were established and the bending load was calculated through the finite element method. Results demonstrate that the simulation and experimental results are in good agreement with each other, indicating that the simulation results can be provided a useful reference to the investigation of biliary stents. Furthermore, the stress distribution on FCBPBSs was studied, and the plastic dissipation analysis and plastic strain of FCBPBSs were obtained via the bending simulation. Copyright © 2017 Elsevier Ltd. All rights reserved.

Sensing Methods for Detecting Analog Television Signals

NASA Astrophysics Data System (ADS)

Rahman, Mohammad Azizur; Song, Chunyi; Harada, Hiroshi

This paper introduces a unified method of spectrum sensing for all existing analog television (TV) signals including NTSC, PAL and SECAM. We propose a correlation based method (CBM) with a single reference signal for sensing any analog TV signals. In addition we also propose an improved energy detection method. The CBM approach has been implemented in a hardware prototype specially designed for participating in Singapore TV white space (WS) test trial conducted by Infocomm Development Authority (IDA) of the Singapore government. Analytical and simulation results of the CBM method will be presented in the paper, as well as hardware testing results for sensing various analog TV signals. Both AWGN and fading channels will be considered. It is shown that the theoretical results closely match with those from simulations. Sensing performance of the hardware prototype will also be presented in fading environment by using a fading simulator. We present performance of the proposed techniques in terms of probability of false alarm, probability of detection, sensing time etc. We also present a comparative study of the various techniques.

Nonlinear relaxation algorithms for circuit simulation

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

Saleh, R.A.

Circuit simulation is an important Computer-Aided Design (CAD) tool in the design of Integrated Circuits (IC). However, the standard techniques used in programs such as SPICE result in very long computer-run times when applied to large problems. In order to reduce the overall run time, a number of new approaches to circuit simulation were developed and are described. These methods are based on nonlinear relaxation techniques and exploit the relative inactivity of large circuits. Simple waveform-processing techniques are described to determine the maximum possible speed improvement that can be obtained by exploiting this property of large circuits. Three simulation algorithmsmore » are described, two of which are based on the Iterated Timing Analysis (ITA) method and a third based on the Waveform-Relaxation Newton (WRN) method. New programs that incorporate these techniques were developed and used to simulate a variety of industrial circuits. The results from these simulations are provided. The techniques are shown to be much faster than the standard approach. In addition, a number of parallel aspects of these algorithms are described, and a general space-time model of parallel-task scheduling is developed.« less

Analysis of Waves in Space Plasma (WISP) near field simulation and experiment

NASA Technical Reports Server (NTRS)

Richie, James E.

1992-01-01

The WISP payload scheduler for a 1995 space transportation system (shuttle flight) will include a large power transmitter on board at a wide range of frequencies. The levels of electromagnetic interference/electromagnetic compatibility (EMI/EMC) must be addressed to insure the safety of the shuttle crew. This report is concerned with the simulation and experimental verification of EMI/EMC for the WISP payload in the shuttle cargo bay. The simulations have been carried out using the method of moments for both thin wires and patches to stimulate closed solids. Data obtained from simulation is compared with experimental results. An investigation of the accuracy of the modeling approach is also included. The report begins with a description of the WISP experiment. A description of the model used to simulate the cargo bay follows. The results of the simulation are compared to experimental data on the input impedance of the WISP antenna with the cargo bay present. A discussion of the methods used to verify the accuracy of the model is shown to illustrate appropriate methods for obtaining this information. Finally, suggestions for future work are provided.

An improved cellular automaton method to model multispecies biofilms.

PubMed

Tang, Youneng; Valocchi, Albert J

2013-10-01

Biomass-spreading rules used in previous cellular automaton methods to simulate multispecies biofilm introduced extensive mixing between different biomass species or resulted in spatially discontinuous biomass concentration and distribution; this caused results based on the cellular automaton methods to deviate from experimental results and those from the more computationally intensive continuous method. To overcome the problems, we propose new biomass-spreading rules in this work: Excess biomass spreads by pushing a line of grid cells that are on the shortest path from the source grid cell to the destination grid cell, and the fractions of different biomass species in the grid cells on the path change due to the spreading. To evaluate the new rules, three two-dimensional simulation examples are used to compare the biomass distribution computed using the continuous method and three cellular automaton methods, one based on the new rules and the other two based on rules presented in two previous studies. The relationship between the biomass species is syntrophic in one example and competitive in the other two examples. Simulation results generated using the cellular automaton method based on the new rules agree much better with the continuous method than do results using the other two cellular automaton methods. The new biomass-spreading rules are no more complex to implement than the existing rules. Copyright © 2013 Elsevier Ltd. All rights reserved.

The structure of aqueous sodium hydroxide solutions: a combined solution x-ray diffraction and simulation study.

PubMed

Megyes, Tünde; Bálint, Szabolcs; Grósz, Tamás; Radnai, Tamás; Bakó, Imre; Sipos, Pál

2008-01-28

To determine the structure of aqueous sodium hydroxide solutions, results obtained from x-ray diffraction and computer simulation (molecular dynamics and Car-Parrinello) have been compared. The capabilities and limitations of the methods in describing the solution structure are discussed. For the solutions studied, diffraction methods were found to perform very well in describing the hydration spheres of the sodium ion and yield structural information on the anion's hydration structure. Classical molecular dynamics simulations were not able to correctly describe the bulk structure of these solutions. However, Car-Parrinello simulation proved to be a suitable tool in the detailed interpretation of the hydration sphere of ions and bulk structure of solutions. The results of Car-Parrinello simulations were compared with the findings of diffraction experiments.

A numerical simulation method and analysis of a complete thermoacoustic-Stirling engine.

PubMed

Ling, Hong; Luo, Ercang; Dai, Wei

2006-12-22

Thermoacoustic prime movers can generate pressure oscillation without any moving parts on self-excited thermoacoustic effect. The details of the numerical simulation methodology for thermoacoustic engines are presented in the paper. First, a four-port network method is used to build the transcendental equation of complex frequency as a criterion to judge if temperature distribution of the whole thermoacoustic system is correct for the case with given heating power. Then, the numerical simulation of a thermoacoustic-Stirling heat engine is carried out. It is proved that the numerical simulation code can run robustly and output what one is interested in. Finally, the calculated results are compared with the experiments of the thermoacoustic-Stirling heat engine (TASHE). It shows that the numerical simulation can agrees with the experimental results with acceptable accuracy.

Meta‐analysis of test accuracy studies using imputation for partial reporting of multiple thresholds

PubMed Central

Deeks, J.J.; Martin, E.C.; Riley, R.D.

2017-01-01

Introduction For tests reporting continuous results, primary studies usually provide test performance at multiple but often different thresholds. This creates missing data when performing a meta‐analysis at each threshold. A standard meta‐analysis (no imputation [NI]) ignores such missing data. A single imputation (SI) approach was recently proposed to recover missing threshold results. Here, we propose a new method that performs multiple imputation of the missing threshold results using discrete combinations (MIDC). Methods The new MIDC method imputes missing threshold results by randomly selecting from the set of all possible discrete combinations which lie between the results for 2 known bounding thresholds. Imputed and observed results are then synthesised at each threshold. This is repeated multiple times, and the multiple pooled results at each threshold are combined using Rubin's rules to give final estimates. We compared the NI, SI, and MIDC approaches via simulation. Results Both imputation methods outperform the NI method in simulations. There was generally little difference in the SI and MIDC methods, but the latter was noticeably better in terms of estimating the between‐study variances and generally gave better coverage, due to slightly larger standard errors of pooled estimates. Given selective reporting of thresholds, the imputation methods also reduced bias in the summary receiver operating characteristic curve. Simulations demonstrate the imputation methods rely on an equal threshold spacing assumption. A real example is presented. Conclusions The SI and, in particular, MIDC methods can be used to examine the impact of missing threshold results in meta‐analysis of test accuracy studies. PMID:29052347

Three-dimensional implementation of the Low Diffusion method for continuum flow simulations

NASA Astrophysics Data System (ADS)

Mirza, A.; Nizenkov, P.; Pfeiffer, M.; Fasoulas, S.

2017-11-01

Concepts of a particle-based continuum method have existed for many years. The ultimate goal is to couple such a method with the Direct Simulation Monte Carlo (DSMC) in order to bridge the gap of numerical tools in the treatment of the transitional flow regime between near-equilibrium and rarefied gas flows. For this purpose, the Low Diffusion (LD) method, introduced first by Burt and Boyd, offers a promising solution. In this paper, the LD method is revisited and the implementation in a modern particle solver named PICLas is given. The modifications of the LD routines enable three-dimensional continuum flow simulations. The implementation is successfully verified through a series of test cases: simple stationary shock, oblique shock simulation and thermal Couette flow. Additionally, the capability of this method is demonstrated by the simulation of a hypersonic nitrogen flow around a 70°-blunted cone. Overall results are in very good agreement with experimental data. Finally, the scalability of PICLas using LD on a high performance cluster is presented.

Comparison of AGE and Spectral Methods for the Simulation of Far-Wakes

NASA Technical Reports Server (NTRS)

Bisset, D. K.; Rogers, M. M.; Kega, Dennis (Technical Monitor)

1999-01-01

Turbulent flow simulation methods based on finite differences are attractive for their simplicity, flexibility and efficiency, but not always for accuracy or stability. This report demonstrates that a good compromise is possible with the Advected Grid Explicit (AGE) method. AGE has proven to be both efficient and accurate for simulating turbulent free-shear flows, including planar mixing layers and planar jets. Its efficiency results from its localized fully explicit finite difference formulation (Bisset 1998a,b) that is very straightforward to compute, outweighing the need for a fairly small timestep. Also, most of the successful simulations were slightly under-resolved, and therefore they were, in effect, large-eddy simulations (LES) without a sub-grid-scale (SGS) model, rather than direct numerical simulations (DNS). The principle is that the role of the smallest scales of turbulent motion (when the Reynolds number is not too low) is to dissipate turbulent energy, and therefore they do not have to be simulated when the numerical method is inherently dissipative at its resolution limits. Such simulations are termed 'auto-LES' (LES with automatic SGS modeling) in this report.

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

Lai, Jih-Sheng

This paper introduces control system design based softwares, SIMNON and MATLAB/SIMULINK, for power electronics system simulation. A complete power electronics system typically consists of a rectifier bridge along with its smoothing capacitor, an inverter, and a motor. The system components, featuring discrete or continuous, linear or nonlinear, are modeled in mathematical equations. Inverter control methods,such as pulse-width-modulation and hysteresis current control, are expressed in either computer algorithms or digital circuits. After describing component models and control methods, computer programs are then developed for complete systems simulation. Simulation results are mainly used for studying system performances, such as input and outputmore » current harmonics, torque ripples, and speed responses. Key computer programs and simulation results are demonstrated for educational purposes.« less

Simulation study on the trembling shear behavior of eletrorheological fluid.

PubMed

Yang, F; Gong, X L; Xuan, S H; Jiang, W Q; Jiang, C X; Zhang, Z

2011-07-01

The trembling shear behavior of electrorheological (ER) fluids has been investigated by using a computer simulation method, and a shear-slide boundary model is proposed to understand this phenomenon. A thiourea-doped Ba-Ti-O ER fluid which shows a trembling shear behavior was first prepared and then systematically studied by both theoretical and experimental methods. The shear curves of ER fluids in the dynamic state were simulated with shear rates from 0.1 to 1000 s(-1) under different electric fields. The simulation results of the flow curves match the experimental results very well. The trembling shear curves are divided into four regions and each region can be explained by the proposed model.

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.

Real-time image-based B-mode ultrasound image simulation of needles using tensor-product interpolation.

PubMed

Zhu, Mengchen; Salcudean, Septimiu E

2011-07-01

In this paper, we propose an interpolation-based method for simulating rigid needles in B-mode ultrasound images in real time. We parameterize the needle B-mode image as a function of needle position and orientation. We collect needle images under various spatial configurations in a water-tank using a needle guidance robot. Then we use multidimensional tensor-product interpolation to simulate images of needles with arbitrary poses and positions using collected images. After further processing, the interpolated needle and seed images are superimposed on top of phantom or tissue image backgrounds. The similarity between the simulated and the real images is measured using a correlation metric. A comparison is also performed with in vivo images obtained during prostate brachytherapy. Our results, carried out for both the convex (transverse plane) and linear (sagittal/para-sagittal plane) arrays of a trans-rectal transducer indicate that our interpolation method produces good results while requiring modest computing resources. The needle simulation method we present can be extended to the simulation of ultrasound images of other wire-like objects. In particular, we have shown that the proposed approach can be used to simulate brachytherapy seeds.

A Multi-domain Spectral Method for Supersonic Reactive Flows

NASA Technical Reports Server (NTRS)

Don, Wai-Sun; Gottlieb, David; Jung, Jae-Hun; Bushnell, Dennis M. (Technical Monitor)

2002-01-01

This paper has a dual purpose: it presents a multidomain Chebyshev method for the solution of the two-dimensional reactive compressible Navier-Stokes equations, and it reports the results of the application of this code to the numerical simulations of high Mach number reactive flows in recessed cavity. The computational method utilizes newly derived interface boundary conditions as well as an adaptive filtering technique to stabilize the computations. The results of the simulations are relevant to recessed cavity flameholders.

Analysis of drift correction in different simulated weighing schemes

NASA Astrophysics Data System (ADS)

Beatrici, A.; Rebelo, A.; Quintão, D.; Cacais, F. L.; Loayza, V. M.

2015-10-01

In the calibration of high accuracy mass standards some weighing schemes are used to reduce or eliminate the zero drift effects in mass comparators. There are different sources for the drift and different methods for its treatment. By using numerical methods, drift functions were simulated and a random term was included in each function. The comparison between the results obtained from ABABAB and ABBA weighing series was carried out. The results show a better efficacy of ABABAB method for drift with smooth variation and small randomness.

Simulation verification techniques study

NASA Technical Reports Server (NTRS)

Schoonmaker, P. B.; Wenglinski, T. H.

1975-01-01

Results are summarized of the simulation verification techniques study which consisted of two tasks: to develop techniques for simulator hardware checkout and to develop techniques for simulation performance verification (validation). The hardware verification task involved definition of simulation hardware (hardware units and integrated simulator configurations), survey of current hardware self-test techniques, and definition of hardware and software techniques for checkout of simulator subsystems. The performance verification task included definition of simulation performance parameters (and critical performance parameters), definition of methods for establishing standards of performance (sources of reference data or validation), and definition of methods for validating performance. Both major tasks included definition of verification software and assessment of verification data base impact. An annotated bibliography of all documents generated during this study is provided.

On the application of hybrid meshes in hydraulic machinery CFD simulations

NASA Astrophysics Data System (ADS)

Schlipf, M.; Tismer, A.; Riedelbauch, S.

2016-11-01

The application of two different hybrid mesh types for the simulation of a Francis runner for automated optimization processes without user input is investigated. Those mesh types are applied to simplified test cases such as flow around NACA airfoils to identify the special mesh resolution effects with reduced complexity, like rotating cascade flows, as they occur in a turbomachine runner channel. The analysis includes the application of those different meshes on the geometries by keeping defined quality criteria and exploring the influences on the simulation results. All results are compared with reference values gained by simulations with blockstructured hexahedron meshes and the same numerical scheme. This avoids additional inaccuracies caused by further numerical and experimental measurement methods. The results show that a simulation with hybrid meshes built up by a blockstructured domain with hexahedrons around the blade in combination with a tetrahedral far field in the channel is sufficient to get results which are almost as accurate as the results gained by the reference simulation. Furthermore this method is robust enough for automated processes without user input and enables comparable meshes in size, distribution and quality for different similar geometries as occurring in optimization processes.

Mathematic simulation of soil-vegetation condition and land use structure applying basin approach

NASA Astrophysics Data System (ADS)

Mishchenko, Natalia; Shirkin, Leonid; Krasnoshchekov, Alexey

2016-04-01

Ecosystems anthropogenic transformation is basically connected to the changes of land use structure and human impact on soil fertility. The Research objective is to simulate the stationary state of river basins ecosystems. Materials and Methods. Basin approach has been applied in the research. Small rivers basins of the Klyazma river have been chosen as our research objects. They are situated in the central part of the Russian plain. The analysis is carried out applying integrated characteristics of ecosystems functioning and mathematic simulation methods. To design mathematic simulator functional simulation methods and principles on the basis of regression, correlation and factor analysis have been applied in the research. Results. Mathematic simulation resulted in defining possible permanent conditions of "phytocenosis-soil" system in coordinates of phytomass, phytoproductivity, humus percentage in soil. Ecosystem productivity is determined not only by vegetation photosynthesis activity but also by the area ratio of forest and meadow phytocenosis. Local maximums attached to certain phytomass areas and humus content in soil have been defined on the basin phytoproductivity distribution diagram. We explain the local maximum by synergetic effect. It appears with the definite ratio of forest and meadow phytocenosis. In this case, utmost values of phytomass for the whole area are higher than just a sum of utmost values of phytomass for the forest and meadow phytocenosis. Efficient correlation of natural forest and meadow phytocenosis has been defined for the Klyazma river. Conclusion. Mathematic simulation methods assist in forecasting the ecosystem conditions under various changes of land use structure. Nowadays overgrowing of the abandoned agricultural lands is very actual for the Russian Federation. Simulation results demonstrate that natural ratio of forest and meadow phytocenosis for the area will restore during agricultural overgrowing.

Communication: Multiple atomistic force fields in a single enhanced sampling simulation

NASA Astrophysics Data System (ADS)

Hoang Viet, Man; Derreumaux, Philippe; Nguyen, Phuong H.

2015-07-01

The main concerns of biomolecular dynamics simulations are the convergence of the conformational sampling and the dependence of the results on the force fields. While the first issue can be addressed by employing enhanced sampling techniques such as simulated tempering or replica exchange molecular dynamics, repeating these simulations with different force fields is very time consuming. Here, we propose an automatic method that includes different force fields into a single advanced sampling simulation. Conformational sampling using three all-atom force fields is enhanced by simulated tempering and by formulating the weight parameters of the simulated tempering method in terms of the energy fluctuations, the system is able to perform random walk in both temperature and force field spaces. The method is first demonstrated on a 1D system and then validated by the folding of the 10-residue chignolin peptide in explicit water.

Parallel discrete-event simulation of FCFS stochastic queueing networks

NASA Technical Reports Server (NTRS)

Nicol, David M.

1988-01-01

Physical systems are inherently parallel. Intuition suggests that simulations of these systems may be amenable to parallel execution. The parallel execution of a discrete-event simulation requires careful synchronization of processes in order to ensure the execution's correctness; this synchronization can degrade performance. Largely negative results were recently reported in a study which used a well-known synchronization method on queueing network simulations. Discussed here is a synchronization method (appointments), which has proven itself to be effective on simulations of FCFS queueing networks. The key concept behind appointments is the provision of lookahead. Lookahead is a prediction on a processor's future behavior, based on an analysis of the processor's simulation state. It is shown how lookahead can be computed for FCFS queueing network simulations, give performance data that demonstrates the method's effectiveness under moderate to heavy loads, and discuss performance tradeoffs between the quality of lookahead, and the cost of computing lookahead.

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.

Summarizing Simulation Results using Causally-relevant States

PubMed Central

Parikh, Nidhi; Marathe, Madhav; Swarup, Samarth

2016-01-01

As increasingly large-scale multiagent simulations are being implemented, new methods are becoming necessary to make sense of the results of these simulations. Even concisely summarizing the results of a given simulation run is a challenge. Here we pose this as the problem of simulation summarization: how to extract the causally-relevant descriptions of the trajectories of the agents in the simulation. We present a simple algorithm to compress agent trajectories through state space by identifying the state transitions which are relevant to determining the distribution of outcomes at the end of the simulation. We present a toy-example to illustrate the working of the algorithm, and then apply it to a complex simulation of a major disaster in an urban area. PMID:28042620

Spatio-Temporal Process Simulation of Dam-Break Flood Based on SPH

NASA Astrophysics Data System (ADS)

Wang, H.; Ye, F.; Ouyang, S.; Li, Z.

2018-04-01

On the basis of introducing the SPH (Smooth Particle Hydrodynamics) simulation method, the key research problems were given solutions in this paper, which ere the spatial scale and temporal scale adapting to the GIS(Geographical Information System) application, the boundary condition equations combined with the underlying surface, and the kernel function and parameters applicable to dam-break flood simulation. In this regards, a calculation method of spatio-temporal process emulation with elaborate particles for dam-break flood was proposed. Moreover the spatio-temporal process was dynamic simulated by using GIS modelling and visualization. The results show that the method gets more information, objectiveness and real situations.

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.

[Research on Time-frequency Characteristics of Magneto-acoustic Signal of Different Thickness Medium Based on Wave Summing Method].

PubMed

Zhang, Shunqi; Yin, Tao; Ma, Ren; Liu, Zhipeng

2015-08-01

Functional imaging method of biological electrical characteristics based on magneto-acoustic effect gives valuable information of tissue in early tumor diagnosis, therein time and frequency characteristics analysis of magneto-acoustic signal is important in image reconstruction. This paper proposes wave summing method based on Green function solution for acoustic source of magneto-acoustic effect. Simulations and analysis under quasi 1D transmission condition are carried out to time and frequency characteristics of magneto-acoustic signal of models with different thickness. Simulation results of magneto-acoustic signal were verified through experiments. Results of the simulation with different thickness showed that time-frequency characteristics of magneto-acoustic signal reflected thickness of sample. Thin sample, which is less than one wavelength of pulse, and thick sample, which is larger than one wavelength, showed different summed waveform and frequency characteristics, due to difference of summing thickness. Experimental results verified theoretical analysis and simulation results. This research has laid a foundation for acoustic source and conductivity reconstruction to the medium with different thickness in magneto-acoustic imaging.

Assessment of the effect of population and diary sampling methods on estimation of school-age children exposure to fine particles.

PubMed

Che, W W; Frey, H Christopher; Lau, Alexis K H

2014-12-01

Population and diary sampling methods are employed in exposure models to sample simulated individuals and their daily activity on each simulation day. Different sampling methods may lead to variations in estimated human exposure. In this study, two population sampling methods (stratified-random and random-random) and three diary sampling methods (random resampling, diversity and autocorrelation, and Markov-chain cluster [MCC]) are evaluated. Their impacts on estimated children's exposure to ambient fine particulate matter (PM2.5 ) are quantified via case studies for children in Wake County, NC for July 2002. The estimated mean daily average exposure is 12.9 μg/m(3) for simulated children using the stratified population sampling method, and 12.2 μg/m(3) using the random sampling method. These minor differences are caused by the random sampling among ages within census tracts. Among the three diary sampling methods, there are differences in the estimated number of individuals with multiple days of exposures exceeding a benchmark of concern of 25 μg/m(3) due to differences in how multiday longitudinal diaries are estimated. The MCC method is relatively more conservative. In case studies evaluated here, the MCC method led to 10% higher estimation of the number of individuals with repeated exposures exceeding the benchmark. The comparisons help to identify and contrast the capabilities of each method and to offer insight regarding implications of method choice. Exposure simulation results are robust to the two population sampling methods evaluated, and are sensitive to the choice of method for simulating longitudinal diaries, particularly when analyzing results for specific microenvironments or for exposures exceeding a benchmark of concern. © 2014 Society for Risk Analysis.

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.

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.

Dependability analysis of parallel systems using a simulation-based approach. M.S. Thesis

NASA Technical Reports Server (NTRS)

Sawyer, Darren Charles

1994-01-01

The analysis of dependability in large, complex, parallel systems executing real applications or workloads is examined in this thesis. To effectively demonstrate the wide range of dependability problems that can be analyzed through simulation, the analysis of three case studies is presented. For each case, the organization of the simulation model used is outlined, and the results from simulated fault injection experiments are explained, showing the usefulness of this method in dependability modeling of large parallel systems. The simulation models are constructed using DEPEND and C++. Where possible, methods to increase dependability are derived from the experimental results. Another interesting facet of all three cases is the presence of some kind of workload of application executing in the simulation while faults are injected. This provides a completely new dimension to this type of study, not possible to model accurately with analytical approaches.

Noise robustness of a combined phase retrieval and reconstruction method for phase-contrast tomography.

PubMed

Kongskov, Rasmus Dalgas; Jørgensen, Jakob Sauer; Poulsen, Henning Friis; Hansen, Per Christian

2016-04-01

Classical reconstruction methods for phase-contrast tomography consist of two stages: phase retrieval and tomographic reconstruction. A novel algebraic method combining the two was suggested by Kostenko et al. [Opt. Express21, 12185 (2013)OPEXFF1094-408710.1364/OE.21.012185], and preliminary results demonstrated improved reconstruction compared with a given two-stage method. Using simulated free-space propagation experiments with a single sample-detector distance, we thoroughly compare the novel method with the two-stage method to address limitations of the preliminary results. We demonstrate that the novel method is substantially more robust toward noise; our simulations point to a possible reduction in counting times by an order of magnitude.

Application of ICME Methods for the Development of Rapid Manufacturing Technologies

NASA Astrophysics Data System (ADS)

Maiwald-Immer, T.; Göhler, T.; Fischersworring-Bunk, A.; Körner, C.; Osmanlic, F.; Bauereiß, A.

Rapid manufacturing technologies are lately gaining interest as alternative manufacturing method. Due to the large parameter sets applicable in these manufacturing methods and their impact on achievable material properties and quality, support of the manufacturing process development by the use of simulation is highly attractive. This is especially true for aerospace applications with their high quality demands and controlled scatter in the resulting material properties. The applicable simulation techniques to these manufacturing methods are manifold. The paper will focus on the melt pool simulation for a SLM (selective laser melting) process which was originally developed for EBM (electron beam melting). It will be discussed in the overall context of a multi-scale simulation within a virtual process chain.

Fast Simulation of the Impact Parameter Calculation of Electrons through Pair Production

NASA Astrophysics Data System (ADS)

Bang, Hyesun; Kweon, MinJung; Huh, Kyoung Bum; Pachmayer, Yvonne

2018-05-01

A fast simulation method is introduced that reduces tremendously the time required for the impact parameter calculation, a key observable in physics analyses of high energy physics experiments and detector optimisation studies. The impact parameter of electrons produced through pair production was calculated considering key related processes using the Bethe-Heitler formula, the Tsai formula and a simple geometric model. The calculations were performed at various conditions and the results were compared with those from full GEANT4 simulations. The computation time using this fast simulation method is 104 times shorter than that of the full GEANT4 simulation.

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

PubMed Central

Beigi, Manije; Afarande, Fatemeh; Ghiasi, Hosein

2016-01-01

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

A fluid-solid coupling simulation method for convection heat transfer coefficient considering the under-vehicle condition

NASA Astrophysics Data System (ADS)

Tian, C.; Weng, J.; Liu, Y.

2017-11-01

The convection heat transfer coefficient is one of the evaluation indexes of the brake disc performance. The method used in this paper to calculate the convection heat transfer coefficient is a fluid-solid coupling simulation method, because the calculation results through the empirical formula method have great differences. The model, including a brake disc, a car body, a bogie and flow field, was built, meshed and simulated in the software FLUENT. The calculation models were K-epsilon Standard model and Energy model. The working condition of the brake disc was considered. The coefficient of various parts can be obtained through the method in this paper. The simulation result shows that, under 160 km/h speed, the radiating ribs have the maximum convection heat transfer coefficient and the value is 129.6W/(m2·K), the average coefficient of the whole disc is 100.4W/(m2·K), the windward of ribs is positive-pressure area and the leeward of ribs is negative-pressure area, the maximum pressure is 2663.53Pa.

Evaluation of unrestrained replica-exchange simulations using dynamic walkers in temperature space for protein structure refinement.

PubMed

Olson, Mark A; Lee, Michael S

2014-01-01

A central problem of computational structural biology is the refinement of modeled protein structures taken from either comparative modeling or knowledge-based methods. Simulations are commonly used to achieve higher resolution of the structures at the all-atom level, yet methodologies that consistently yield accurate results remain elusive. In this work, we provide an assessment of an adaptive temperature-based replica exchange simulation method where the temperature clients dynamically walk in temperature space to enrich their population and exchanges near steep energetic barriers. This approach is compared to earlier work of applying the conventional method of static temperature clients to refine a dataset of conformational decoys. Our results show that, while an adaptive method has many theoretical advantages over a static distribution of client temperatures, only limited improvement was gained from this strategy in excursions of the downhill refinement regime leading to an increase in the fraction of native contacts. To illustrate the sampling differences between the two simulation methods, energy landscapes are presented along with their temperature client profiles.

Locally adaptive parallel temperature accelerated dynamics method

NASA Astrophysics Data System (ADS)

Shim, Yunsic; Amar, Jacques G.

2010-03-01

The recently-developed temperature-accelerated dynamics (TAD) method [M. Sørensen and A.F. Voter, J. Chem. Phys. 112, 9599 (2000)] along with the more recently developed parallel TAD (parTAD) method [Y. Shim et al, Phys. Rev. B 76, 205439 (2007)] allow one to carry out non-equilibrium simulations over extended time and length scales. The basic idea behind TAD is to speed up transitions by carrying out a high-temperature MD simulation and then use the resulting information to obtain event times at the desired low temperature. In a typical implementation, a fixed high temperature Thigh is used. However, in general one expects that for each configuration there exists an optimal value of Thigh which depends on the particular transition pathways and activation energies for that configuration. Here we present a locally adaptive high-temperature TAD method in which instead of using a fixed Thigh the high temperature is dynamically adjusted in order to maximize simulation efficiency. Preliminary results of the performance obtained from parTAD simulations of Cu/Cu(100) growth using the locally adaptive Thigh method will also be presented.

Filters for Improvement of Multiscale Data from Atomistic Simulations

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

Gardner, David J.; Reynolds, Daniel R.

Multiscale computational models strive to produce accurate and efficient numerical simulations of systems involving interactions across multiple spatial and temporal scales that typically differ by several orders of magnitude. Some such models utilize a hybrid continuum-atomistic approach combining continuum approximations with first-principles-based atomistic models to capture multiscale behavior. By following the heterogeneous multiscale method framework for developing multiscale computational models, unknown continuum scale data can be computed from an atomistic model. Concurrently coupling the two models requires performing numerous atomistic simulations which can dominate the computational cost of the method. Furthermore, when the resulting continuum data is noisy due tomore » sampling error, stochasticity in the model, or randomness in the initial conditions, filtering can result in significant accuracy gains in the computed multiscale data without increasing the size or duration of the atomistic simulations. In this work, we demonstrate the effectiveness of spectral filtering for increasing the accuracy of noisy multiscale data obtained from atomistic simulations. Moreover, we present a robust and automatic method for closely approximating the optimum level of filtering in the case of additive white noise. By improving the accuracy of this filtered simulation data, it leads to a dramatic computational savings by allowing for shorter and smaller atomistic simulations to achieve the same desired multiscale simulation precision.« less

Filters for Improvement of Multiscale Data from Atomistic Simulations

DOE PAGES

Gardner, David J.; Reynolds, Daniel R.

2017-01-05

Multiscale computational models strive to produce accurate and efficient numerical simulations of systems involving interactions across multiple spatial and temporal scales that typically differ by several orders of magnitude. Some such models utilize a hybrid continuum-atomistic approach combining continuum approximations with first-principles-based atomistic models to capture multiscale behavior. By following the heterogeneous multiscale method framework for developing multiscale computational models, unknown continuum scale data can be computed from an atomistic model. Concurrently coupling the two models requires performing numerous atomistic simulations which can dominate the computational cost of the method. Furthermore, when the resulting continuum data is noisy due tomore » sampling error, stochasticity in the model, or randomness in the initial conditions, filtering can result in significant accuracy gains in the computed multiscale data without increasing the size or duration of the atomistic simulations. In this work, we demonstrate the effectiveness of spectral filtering for increasing the accuracy of noisy multiscale data obtained from atomistic simulations. Moreover, we present a robust and automatic method for closely approximating the optimum level of filtering in the case of additive white noise. By improving the accuracy of this filtered simulation data, it leads to a dramatic computational savings by allowing for shorter and smaller atomistic simulations to achieve the same desired multiscale simulation precision.« less

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

PubMed

Zhou, Xiaoyu; Ouyang, Zheng

2016-07-19

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

Modelling rollover behaviour of exacavator-based forest machines

Treesearch

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

2003-01-01

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

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.

A Level-set based framework for viscous simulation of particle-laden supersonic flows

NASA Astrophysics Data System (ADS)

Das, Pratik; Sen, Oishik; Jacobs, Gustaaf; Udaykumar, H. S.

2017-06-01

Particle-laden supersonic flows are important in natural and industrial processes, such as, volcanic eruptions, explosions, pneumatic conveyance of particle in material processing etc. Numerical study of such high-speed particle laden flows at the mesoscale calls for a numerical framework which allows simulation of supersonic flow around multiple moving solid objects. Only a few efforts have been made toward development of numerical frameworks for viscous simulation of particle-fluid interaction in supersonic flow regime. The current work presents a Cartesian grid based sharp-interface method for viscous simulations of interaction between supersonic flow with moving rigid particles. The no-slip boundary condition is imposed at the solid-fluid interfaces using a modified ghost fluid method (GFM). The current method is validated against the similarity solution of compressible boundary layer over flat-plate and benchmark numerical solution for steady supersonic flow over cylinder. Further validation is carried out against benchmark numerical results for shock induced lift-off of a cylinder in a shock tube. 3D simulation of steady supersonic flow over sphere is performed to compare the numerically obtained drag co-efficient with experimental results. A particle-resolved viscous simulation of shock interaction with a cloud of particles is performed to demonstrate that the current method is suitable for large-scale particle resolved simulations of particle-laden supersonic flows.

Benchmark of multi-phase method for the computation of fast ion distributions in a tokamak plasma in the presence of low-amplitude resonant MHD activity

NASA Astrophysics Data System (ADS)

Bierwage, A.; Todo, Y.

2017-11-01

The transport of fast ions in a beam-driven JT-60U tokamak plasma subject to resonant magnetohydrodynamic (MHD) mode activity is simulated using the so-called multi-phase method, where 4 ms intervals of classical Monte-Carlo simulations (without MHD) are interlaced with 1 ms intervals of hybrid simulations (with MHD). The multi-phase simulation results are compared to results obtained with continuous hybrid simulations, which were recently validated against experimental data (Bierwage et al., 2017). It is shown that the multi-phase method, in spite of causing significant overshoots in the MHD fluctuation amplitudes, accurately reproduces the frequencies and positions of the dominant resonant modes, as well as the spatial profile and velocity distribution of the fast ions, while consuming only a fraction of the computation time required by the continuous hybrid simulation. The present paper is limited to low-amplitude fluctuations consisting of a few long-wavelength modes that interact only weakly with each other. The success of this benchmark study paves the way for applying the multi-phase method to the simulation of Abrupt Large-amplitude Events (ALE), which were seen in the same JT-60U experiments but at larger time intervals. Possible implications for the construction of reduced models for fast ion transport are discussed.

Smooth Particle Hydrodynamics-based Wind Representation

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

Prescott, Steven; Smith, Curtis; Hess, Stephen

2016-12-01

As a result of the 2011 accident at the Fukushima Dai-ichi NPP and other operational NPP experience, there is an identified need to better characterize and evaluate the potential impacts of externally generated hazards on NPP safety. Due to the ubiquitous occurrence of high winds around the world and the possible extreme magnitude of the hazard that has been observed, the assessment of the impact of the high-winds hazard has been identified as an important activity by both NPP owner-operators and regulatory authorities. However, recent experience obtained from the conduct of high-winds risk assessments indicates that such activities have beenmore » both labor-intensive and expensive to perform. Additionally, the existing suite of methods and tools to conduct such assessments (which were developed decades ago) do not make use of modern computational architectures (e.g., parallel processing, object-oriented programming techniques, or simple user interfaces) or methods (e.g., efficient and robust numerical-solution schemes). As a result, the current suite of methods and tools will rapidly become obsolete. Physics-based 3D simulation methods can provide information to assist in the RISMC PRA methodology. This research is intended to determine what benefits SPH methods could bring to high-winds simulations for the purposes of assessing their potential impact on NPP safety. The initial investigation has determined that SPH can simulate key areas of high-wind events with reasonable accuracy, compared to other methods. Some problems, such as simulation voids, need to be addressed, but possible solutions have been identified and will be tested with continued work. This work also demonstrated that SPH simulations can provide a means for simulating debris movement; however, further investigations into the capability to determine the impact of high winds and the impacts of wind-driven debris that lead to SSC failures need to be done. SPH simulations alone would be limited in size and computation time. An advanced method of combing results from grid-based methods with SPH through a data-driven model is proposed. This method could allow for more accurate simulation of particle movement near rigid bodies even with larger SPH particle sizes. If successful, the data-driven model would eliminate the need for a SPH turbulence model and increase the simulation domain size. Continued research beyond the scope of this project will be needed in order to determine the viability of a data-driven model.« less

A new method for the prediction of chatter stability lobes based on dynamic cutting force simulation model and support vector machine

NASA Astrophysics Data System (ADS)

Peng, Chong; Wang, Lun; Liao, T. Warren

2015-10-01

Currently, chatter has become the critical factor in hindering machining quality and productivity in machining processes. To avoid cutting chatter, a new method based on dynamic cutting force simulation model and support vector machine (SVM) is presented for the prediction of chatter stability lobes. The cutting force is selected as the monitoring signal, and the wavelet energy entropy theory is used to extract the feature vectors. A support vector machine is constructed using the MATLAB LIBSVM toolbox for pattern classification based on the feature vectors derived from the experimental cutting data. Then combining with the dynamic cutting force simulation model, the stability lobes diagram (SLD) can be estimated. Finally, the predicted results are compared with existing methods such as zero-order analytical (ZOA) and semi-discretization (SD) method as well as actual cutting experimental results to confirm the validity of this new method.

LibKiSAO: a Java library for Querying KiSAO.

PubMed

Zhukova, Anna; Adams, Richard; Laibe, Camille; Le Novère, Nicolas

2012-09-24

The Kinetic Simulation Algorithm Ontology (KiSAO) supplies information about existing algorithms available for the simulation of Systems Biology models, their characteristics, parameters and inter-relationships. KiSAO enables the unambiguous identification of algorithms from simulation descriptions. Information about analogous methods having similar characteristics and about algorithm parameters incorporated into KiSAO is desirable for simulation tools. To retrieve this information programmatically an application programming interface (API) for KiSAO is needed. We developed libKiSAO, a Java library to enable querying of the KiSA Ontology. It implements methods to retrieve information about simulation algorithms stored in KiSAO, their characteristics and parameters, and methods to query the algorithm hierarchy and search for similar algorithms providing comparable results for the same simulation set-up. Using libKiSAO, simulation tools can make logical inferences based on this knowledge and choose the most appropriate algorithm to perform a simulation. LibKiSAO also enables simulation tools to handle a wider range of simulation descriptions by determining which of the available methods are similar and can be used instead of the one indicated in the simulation description if that one is not implemented. LibKiSAO enables Java applications to easily access information about simulation algorithms, their characteristics and parameters stored in the OWL-encoded Kinetic Simulation Algorithm Ontology. LibKiSAO can be used by simulation description editors and simulation tools to improve reproducibility of computational simulation tasks and facilitate model re-use.

Intercomparison of methods of coupling between convection and large-scale circulation. 1. Comparison over uniform surface conditions

DOE PAGES

Daleu, C. L.; Plant, R. S.; Woolnough, S. J.; ...

2015-10-24

Here, as part of an international intercomparison project, a set of single-column models (SCMs) and cloud-resolving models (CRMs) are run under the weak-temperature gradient (WTG) method and the damped gravity wave (DGW) method. For each model, the implementation of the WTG or DGW method involves a simulated column which is coupled to a reference state defined with profiles obtained from the same model in radiative-convective equilibrium. The simulated column has the same surface conditions as the reference state and is initialized with profiles from the reference state. We performed systematic comparison of the behavior of different models under a consistentmore » implementation of the WTG method and the DGW method and systematic comparison of the WTG and DGW methods in models with different physics and numerics. CRMs and SCMs produce a variety of behaviors under both WTG and DGW methods. Some of the models reproduce the reference state while others sustain a large-scale circulation which results in either substantially lower or higher precipitation compared to the value of the reference state. CRMs show a fairly linear relationship between precipitation and circulation strength. SCMs display a wider range of behaviors than CRMs. Some SCMs under the WTG method produce zero precipitation. Within an individual SCM, a DGW simulation and a corresponding WTG simulation can produce different signed circulation. When initialized with a dry troposphere, DGW simulations always result in a precipitating equilibrium state. The greatest sensitivities to the initial moisture conditions occur for multiple stable equilibria in some WTG simulations, corresponding to either a dry equilibrium state when initialized as dry or a precipitating equilibrium state when initialized as moist. Multiple equilibria are seen in more WTG simulations for higher SST. In some models, the existence of multiple equilibria is sensitive to some parameters in the WTG calculations.« less

Effect of Turbulence Modeling on an Excited Jet

NASA Technical Reports Server (NTRS)

Brown, Clifford A.; Hixon, Ray

2010-01-01

The flow dynamics in a high-speed jet are dominated by unsteady turbulent flow structures in the plume. Jet excitation seeks to control these flow structures through the natural instabilities present in the initial shear layer of the jet. Understanding and optimizing the excitation input, for jet noise reduction or plume mixing enhancement, requires many trials that may be done experimentally or computationally at a significant cost savings. Numerical simulations, which model various parts of the unsteady dynamics to reduce the computational expense of the simulation, must adequately capture the unsteady flow dynamics in the excited jet for the results are to be used. Four CFD methods are considered for use in an excited jet problem, including two turbulence models with an Unsteady Reynolds Averaged Navier-Stokes (URANS) solver, one Large Eddy Simulation (LES) solver, and one URANS/LES hybrid method. Each method is used to simulate a simplified excited jet and the results are evaluated based on the flow data, computation time, and numerical stability. The knowledge gained about the effect of turbulence modeling and CFD methods from these basic simulations will guide and assist future three-dimensional (3-D) simulations that will be used to understand and optimize a realistic excited jet for a particular application.

A Unified Framework for Brain Segmentation in MR Images

PubMed Central

Yazdani, S.; Yusof, R.; Karimian, A.; Riazi, A. H.; Bennamoun, M.

2015-01-01

Brain MRI segmentation is an important issue for discovering the brain structure and diagnosis of subtle anatomical changes in different brain diseases. However, due to several artifacts brain tissue segmentation remains a challenging task. The aim of this paper is to improve the automatic segmentation of brain into gray matter, white matter, and cerebrospinal fluid in magnetic resonance images (MRI). We proposed an automatic hybrid image segmentation method that integrates the modified statistical expectation-maximization (EM) method and the spatial information combined with support vector machine (SVM). The combined method has more accurate results than what can be achieved with its individual techniques that is demonstrated through experiments on both real data and simulated images. Experiments are carried out on both synthetic and real MRI. The results of proposed technique are evaluated against manual segmentation results and other methods based on real T1-weighted scans from Internet Brain Segmentation Repository (IBSR) and simulated images from BrainWeb. The Kappa index is calculated to assess the performance of the proposed framework relative to the ground truth and expert segmentations. The results demonstrate that the proposed combined method has satisfactory results on both simulated MRI and real brain datasets. PMID:26089978

The effect of sampling techniques used in the multiconfigurational Ehrenfest method

NASA Astrophysics Data System (ADS)

Symonds, C.; Kattirtzi, J. A.; Shalashilin, D. V.

2018-05-01

In this paper, we compare and contrast basis set sampling techniques recently developed for use in the ab initio multiple cloning method, a direct dynamics extension to the multiconfigurational Ehrenfest approach, used recently for the quantum simulation of ultrafast photochemistry. We demonstrate that simultaneous use of basis set cloning and basis function trains can produce results which are converged to the exact quantum result. To demonstrate this, we employ these sampling methods in simulations of quantum dynamics in the spin boson model with a broad range of parameters and compare the results to accurate benchmarks.

The effect of sampling techniques used in the multiconfigurational Ehrenfest method.

PubMed

Symonds, C; Kattirtzi, J A; Shalashilin, D V

2018-05-14

In this paper, we compare and contrast basis set sampling techniques recently developed for use in the ab initio multiple cloning method, a direct dynamics extension to the multiconfigurational Ehrenfest approach, used recently for the quantum simulation of ultrafast photochemistry. We demonstrate that simultaneous use of basis set cloning and basis function trains can produce results which are converged to the exact quantum result. To demonstrate this, we employ these sampling methods in simulations of quantum dynamics in the spin boson model with a broad range of parameters and compare the results to accurate benchmarks.

Measurement with microscopic MRI and simulation of flow in different aneurysm models

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

Edelhoff, Daniel, E-mail: daniel.edelhoff@tu-dortmund.de; Frank, Frauke; Heil, Marvin

2015-10-15

Purpose: The impact and the development of aneurysms depend to a significant degree on the exchange of liquid between the regular vessel and the pathological extension. A better understanding of this process will lead to improved prediction capabilities. The aim of the current study was to investigate fluid-exchange in aneurysm models of different complexities by combining microscopic magnetic resonance measurements with numerical simulations. In order to evaluate the accuracy and applicability of these methods, the fluid-exchange process between the unaltered vessel lumen and the aneurysm phantoms was analyzed quantitatively using high spatial resolution. Methods: Magnetic resonance flow imaging was usedmore » to visualize fluid-exchange in two different models produced with a 3D printer. One model of an aneurysm was based on histological findings. The flow distribution in the different models was measured on a microscopic scale using time of flight magnetic resonance imaging. The whole experiment was simulated using fast graphics processing unit-based numerical simulations. The obtained simulation results were compared qualitatively and quantitatively with the magnetic resonance imaging measurements, taking into account flow and spin–lattice relaxation. Results: The results of both presented methods compared well for the used aneurysm models and the chosen flow distributions. The results from the fluid-exchange analysis showed comparable characteristics concerning measurement and simulation. Similar symmetry behavior was observed. Based on these results, the amount of fluid-exchange was calculated. Depending on the geometry of the models, 7% to 45% of the liquid was exchanged per second. Conclusions: The result of the numerical simulations coincides well with the experimentally determined velocity field. The rate of fluid-exchange between vessel and aneurysm was well-predicted. Hence, the results obtained by simulation could be validated by the experiment. The observed deviations can be caused by the noise in the measurement and by the limited resolution of the simulation. The resulting differences are small enough to allow reliable predictions of the flow distribution in vessels with stents and for pulsed blood flow.« less

Method for Identification of Results of Dynamic Overloads in Assessment of Safety Use of the Mine Auxiliary Transportation System

NASA Astrophysics Data System (ADS)

Tokarczyk, Jarosław

2016-12-01

Method for identification the effects of dynamic overload affecting the people, which may occur in the emergency state of suspended monorail is presented in the paper. The braking curve using MBS (Multi-Body System) simulation was determined. For this purpose a computational model (MBS) of suspended monorail was developed and two different variants of numerical calculations were carried out. An algorithm of conducting numerical simulations to assess the effects of dynamic overload acting on the suspended monorails' users is also posted in the paper. An example of computational model FEM (Finite Element Method) composed of technical mean and the anthropometrical model ATB (Articulated Total Body) is shown. The simulation results are presented: graph of HIC (Head Injury Criterion) parameter and successive phases of dislocation of ATB model. Generator of computational models for safety criterion, which enables preparation of input data and remote starting the simulation, is proposed.

Simulation of dilute polymeric fluids in a three-dimensional contraction using a multiscale FENE model

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

Griebel, M., E-mail: griebel@ins.uni-bonn.de, E-mail: ruettgers@ins.uni-bonn.de; Rüttgers, A., E-mail: griebel@ins.uni-bonn.de, E-mail: ruettgers@ins.uni-bonn.de

The multiscale FENE model is applied to a 3D square-square contraction flow problem. For this purpose, the stochastic Brownian configuration field method (BCF) has been coupled with our fully parallelized three-dimensional Navier-Stokes solver NaSt3DGPF. The robustness of the BCF method enables the numerical simulation of high Deborah number flows for which most macroscopic methods suffer from stability issues. The results of our simulations are compared with that of experimental measurements from literature and show a very good agreement. In particular, flow phenomena such as a strong vortex enhancement, streamline divergence and a flow inversion for highly elastic flows are reproduced.more » Due to their computational complexity, our simulations require massively parallel computations. Using a domain decomposition approach with MPI, the implementation achieves excellent scale-up results for up to 128 processors.« less

Efficient and Robust Optimization for Building Energy Simulation

PubMed Central

Pourarian, Shokouh; Kearsley, Anthony; Wen, Jin; Pertzborn, Amanda

2016-01-01

Efficiently, robustly and accurately solving large sets of structured, non-linear algebraic and differential equations is one of the most computationally expensive steps in the dynamic simulation of building energy systems. Here, the efficiency, robustness and accuracy of two commonly employed solution methods are compared. The comparison is conducted using the HVACSIM+ software package, a component based building system simulation tool. The HVACSIM+ software presently employs Powell’s Hybrid method to solve systems of nonlinear algebraic equations that model the dynamics of energy states and interactions within buildings. It is shown here that the Powell’s method does not always converge to a solution. Since a myriad of other numerical methods are available, the question arises as to which method is most appropriate for building energy simulation. This paper finds considerable computational benefits result from replacing the Powell’s Hybrid method solver in HVACSIM+ with a solver more appropriate for the challenges particular to numerical simulations of buildings. Evidence is provided that a variant of the Levenberg-Marquardt solver has superior accuracy and robustness compared to the Powell’s Hybrid method presently used in HVACSIM+. PMID:27325907

Efficient and Robust Optimization for Building Energy Simulation.

PubMed

Pourarian, Shokouh; Kearsley, Anthony; Wen, Jin; Pertzborn, Amanda

2016-06-15

Efficiently, robustly and accurately solving large sets of structured, non-linear algebraic and differential equations is one of the most computationally expensive steps in the dynamic simulation of building energy systems. Here, the efficiency, robustness and accuracy of two commonly employed solution methods are compared. The comparison is conducted using the HVACSIM+ software package, a component based building system simulation tool. The HVACSIM+ software presently employs Powell's Hybrid method to solve systems of nonlinear algebraic equations that model the dynamics of energy states and interactions within buildings. It is shown here that the Powell's method does not always converge to a solution. Since a myriad of other numerical methods are available, the question arises as to which method is most appropriate for building energy simulation. This paper finds considerable computational benefits result from replacing the Powell's Hybrid method solver in HVACSIM+ with a solver more appropriate for the challenges particular to numerical simulations of buildings. Evidence is provided that a variant of the Levenberg-Marquardt solver has superior accuracy and robustness compared to the Powell's Hybrid method presently used in HVACSIM+.

Application of scenario analysis and multiagent technique in land-use planning: a case study on Sanjiang wetlands.

PubMed

Yu, Huan; Ni, Shi-Jun; Kong, Bo; He, Zheng-Wei; Zhang, Cheng-Jiang; Zhang, Shu-Qing; Pan, Xin; Xia, Chao-Xu; Li, Xuan-Qiong

2013-01-01

Land-use planning has triggered debates on social and environmental values, in which two key questions will be faced: one is how to see different planning simulation results instantaneously and apply the results back to interactively assist planning work; the other is how to ensure that the planning simulation result is scientific and accurate. To answer these questions, the objective of this paper is to analyze whether and how a bridge can be built between qualitative and quantitative approaches for land-use planning work and to find out a way to overcome the gap that exists between the ability to construct computer simulation models to aid integrated land-use plan making and the demand for them by planning professionals. The study presented a theoretical framework of land-use planning based on scenario analysis (SA) method and multiagent system (MAS) simulation integration and selected freshwater wetlands in the Sanjiang Plain of China as a case study area. Study results showed that MAS simulation technique emphasizing quantitative process effectively compensated for the SA method emphasizing qualitative process, which realized the organic combination of qualitative and quantitative land-use planning work, and then provided a new idea and method for the land-use planning and sustainable managements of land resources.

Application of Scenario Analysis and Multiagent Technique in Land-Use Planning: A Case Study on Sanjiang Wetlands

PubMed Central

Ni, Shi-Jun; He, Zheng-Wei; Zhang, Cheng-Jiang; Zhang, Shu-Qing; Pan, Xin; Xia, Chao-Xu; Li, Xuan-Qiong

2013-01-01

Land-use planning has triggered debates on social and environmental values, in which two key questions will be faced: one is how to see different planning simulation results instantaneously and apply the results back to interactively assist planning work; the other is how to ensure that the planning simulation result is scientific and accurate. To answer these questions, the objective of this paper is to analyze whether and how a bridge can be built between qualitative and quantitative approaches for land-use planning work and to find out a way to overcome the gap that exists between the ability to construct computer simulation models to aid integrated land-use plan making and the demand for them by planning professionals. The study presented a theoretical framework of land-use planning based on scenario analysis (SA) method and multiagent system (MAS) simulation integration and selected freshwater wetlands in the Sanjiang Plain of China as a case study area. Study results showed that MAS simulation technique emphasizing quantitative process effectively compensated for the SA method emphasizing qualitative process, which realized the organic combination of qualitative and quantitative land-use planning work, and then provided a new idea and method for the land-use planning and sustainable managements of land resources. PMID:23818816

Thermophysical Properties of Undercooled Alloys: An Overview of the Molecular Simulation Approaches

PubMed Central

Lv, Yong J.; Chen, Min

2011-01-01

We review the studies on the thermophysical properties of undercooled metals and alloys by molecular simulations in recent years. The simulation methods of melting temperature, enthalpy, specific heat, surface tension, diffusion coefficient and viscosity are introduced and the simulated results are summarized. By comparing the experimental results and various theoretical models, the temperature and the composition dependences of the thermophysical properties in undercooled regime are discussed. PMID:21339987

Stochastic simulation of biological reactions, and its applications for studying actin polymerization.

PubMed

Ichikawa, Kazuhisa; Suzuki, Takashi; Murata, Noboru

2010-11-30

Molecular events in biological cells occur in local subregions, where the molecules tend to be small in number. The cytoskeleton, which is important for both the structural changes of cells and their functions, is also a countable entity because of its long fibrous shape. To simulate the local environment using a computer, stochastic simulations should be run. We herein report a new method of stochastic simulation based on random walk and reaction by the collision of all molecules. The microscopic reaction rate P(r) is calculated from the macroscopic rate constant k. The formula involves only local parameters embedded for each molecule. The results of the stochastic simulations of simple second-order, polymerization, Michaelis-Menten-type and other reactions agreed quite well with those of deterministic simulations when the number of molecules was sufficiently large. An analysis of the theory indicated a relationship between variance and the number of molecules in the system, and results of multiple stochastic simulation runs confirmed this relationship. We simulated Ca²(+) dynamics in a cell by inward flow from a point on the cell surface and the polymerization of G-actin forming F-actin. Our results showed that this theory and method can be used to simulate spatially inhomogeneous events.

Spatial adaptive sampling in multiscale simulation

NASA Astrophysics Data System (ADS)

Rouet-Leduc, Bertrand; Barros, Kipton; Cieren, Emmanuel; Elango, Venmugil; Junghans, Christoph; Lookman, Turab; Mohd-Yusof, Jamaludin; Pavel, Robert S.; Rivera, Axel Y.; Roehm, Dominic; McPherson, Allen L.; Germann, Timothy C.

2014-07-01

In a common approach to multiscale simulation, an incomplete set of macroscale equations must be supplemented with constitutive data provided by fine-scale simulation. Collecting statistics from these fine-scale simulations is typically the overwhelming computational cost. We reduce this cost by interpolating the results of fine-scale simulation over the spatial domain of the macro-solver. Unlike previous adaptive sampling strategies, we do not interpolate on the potentially very high dimensional space of inputs to the fine-scale simulation. Our approach is local in space and time, avoids the need for a central database, and is designed to parallelize well on large computer clusters. To demonstrate our method, we simulate one-dimensional elastodynamic shock propagation using the Heterogeneous Multiscale Method (HMM); we find that spatial adaptive sampling requires only ≈ 50 ×N0.14 fine-scale simulations to reconstruct the stress field at all N grid points. Related multiscale approaches, such as Equation Free methods, may also benefit from spatial adaptive sampling.

Comparing bias correction methods in downscaling meteorological variables for a hydrologic impact study in an arid area in China

NASA Astrophysics Data System (ADS)

Fang, G. H.; Yang, J.; Chen, Y. N.; Zammit, C.

2015-06-01

Water resources are essential to the ecosystem and social economy in the desert and oasis of the arid Tarim River basin, northwestern China, and expected to be vulnerable to climate change. It has been demonstrated that regional climate models (RCMs) provide more reliable results for a regional impact study of climate change (e.g., on water resources) than general circulation models (GCMs). However, due to their considerable bias it is still necessary to apply bias correction before they are used for water resources research. In this paper, after a sensitivity analysis on input meteorological variables based on the Sobol' method, we compared five precipitation correction methods and three temperature correction methods in downscaling RCM simulations applied over the Kaidu River basin, one of the headwaters of the Tarim River basin. Precipitation correction methods applied include linear scaling (LS), local intensity scaling (LOCI), power transformation (PT), distribution mapping (DM) and quantile mapping (QM), while temperature correction methods are LS, variance scaling (VARI) and DM. The corrected precipitation and temperature were compared to the observed meteorological data, prior to being used as meteorological inputs of a distributed hydrologic model to study their impacts on streamflow. The results show (1) streamflows are sensitive to precipitation, temperature and solar radiation but not to relative humidity and wind speed; (2) raw RCM simulations are heavily biased from observed meteorological data, and its use for streamflow simulations results in large biases from observed streamflow, and all bias correction methods effectively improved these simulations; (3) for precipitation, PT and QM methods performed equally best in correcting the frequency-based indices (e.g., standard deviation, percentile values) while the LOCI method performed best in terms of the time-series-based indices (e.g., Nash-Sutcliffe coefficient, R2); (4) for temperature, all correction methods performed equally well in correcting raw temperature; and (5) for simulated streamflow, precipitation correction methods have more significant influence than temperature correction methods and the performances of streamflow simulations are consistent with those of corrected precipitation; i.e., the PT and QM methods performed equally best in correcting flow duration curve and peak flow while the LOCI method performed best in terms of the time-series-based indices. The case study is for an arid area in China based on a specific RCM and hydrologic model, but the methodology and some results can be applied to other areas and models.

[The research on bidirectional reflectance computer simulation of forest canopy at pixel scale].

PubMed

Song, Jin-Ling; Wang, Jin-Di; Shuai, Yan-Min; Xiao, Zhi-Qiang

2009-08-01

Computer simulation is based on computer graphics to generate the realistic 3D structure scene of vegetation, and to simulate the canopy regime using radiosity method. In the present paper, the authors expand the computer simulation model to simulate forest canopy bidirectional reflectance at pixel scale. But usually, the trees are complex structures, which are tall and have many branches. So there is almost a need for hundreds of thousands or even millions of facets to built up the realistic structure scene for the forest It is difficult for the radiosity method to compute so many facets. In order to make the radiosity method to simulate the forest scene at pixel scale, in the authors' research, the authors proposed one idea to simplify the structure of forest crowns, and abstract the crowns to ellipsoids. And based on the optical characteristics of the tree component and the characteristics of the internal energy transmission of photon in real crown, the authors valued the optical characteristics of ellipsoid surface facets. In the computer simulation of the forest, with the idea of geometrical optics model, the gap model is considered to get the forest canopy bidirectional reflectance at pixel scale. Comparing the computer simulation results with the GOMS model, and Multi-angle Imaging SpectroRadiometer (MISR) multi-angle remote sensing data, the simulation results are in agreement with the GOMS simulation result and MISR BRF. But there are also some problems to be solved. So the authors can conclude that the study has important value for the application of multi-angle remote sensing and the inversion of vegetation canopy structure parameters.

A finite-difference time-domain electromagnetic solver in a generalized coordinate system

NASA Astrophysics Data System (ADS)

Hochberg, Timothy Allen

A new, finite-difference, time-domain method for the simulation of full-wave electromagnetic wave propogation in complex structures is developed. This method is simple and flexible; it allows for the simulation of transient wave propogation in a large class of practical structures. Boundary conditions are implemented for perfect and imperfect electrically conducting boundaries, perfect magnetically conducting boundaries, and absorbing boundaries. The method is validated with the aid of several different types of test cases. Two types of coaxial cables with helical breaks are simulated and the results are discussed.

ρ-VOF: An interface sharpening method for gas-liquid flow simulation

NASA Astrophysics Data System (ADS)

Wang, Jiantao; Liu, Gang; Jiang, Xiong; Mou, Bin

2018-05-01

The study on simulation of compressible gas-liquid flow remains open. Popular methods are either confined to incompressible flow regime, or inevitably induce smear of the free interface. A new finite volume method for compressible two-phase flow simulation is contributed for this subject. First, the “heterogeneous equilibrium” assumption is introduced to the control volume, by hiring free interface reconstruction technology, the distribution of each component in the control volume is achieved. Next, AUSM+-up (advection upstream splitting method) scheme is employed to calculate the convective fluxes and pressure fluxes, with the contact discontinuity characteristic considered, followed by the update of the whole flow field. The new method features on density-based pattern and interface reconstruction technology from VOF (volume of fluid), thus we name it “ρ-VOF method”. Inherited from AUSM families and VOF, ρ-VOF behaves as an all-speed method, capable of simulating shock in gas-liquid flow, and preserving the sharpness of the free interface. Gas-liquid shock tube is simulated to evaluate the method, from which good agreement is obtained between the predicted results and those of the cited literature, meanwhile, sharper free interface is identified. Finally, the capability and validity of ρ-VOF method can be concluded in compressible gas-liquid flow simulation.

A finite-element simulation of galvanic coupling intra-body communication based on the whole human body.

PubMed

Song, Yong; Zhang, Kai; Hao, Qun; Hu, Lanxin; Wang, Jingwen; Shang, Fuzhou

2012-10-09

Simulation based on the finite-element (FE) method plays an important role in the investigation of intra-body communication (IBC). In this paper, a finite-element model of the whole body model used for the IBC simulation is proposed and verified, while the FE simulation of the galvanic coupling IBC with different signal transmission paths has been achieved. Firstly, a novel finite-element method for modeling the whole human body is proposed, and a FE model of the whole human body used for IBC simulation was developed. Secondly, the simulations of the galvanic coupling IBC with the different signal transmission paths were implemented. Finally, the feasibility of the proposed method was verified by using in vivo measurements within the frequency range of 10 kHz-5 MHz, whereby some important conclusions were deduced. Our results indicate that the proposed method will offer significant advantages in the investigation of the galvanic coupling intra-body communication.

A Finite-Element Simulation of Galvanic Coupling Intra-Body Communication Based on the Whole Human Body

PubMed Central

Song, Yong; Zhang, Kai; Hao, Qun; Hu, Lanxin; Wang, Jingwen; Shang, Fuzhou

2012-01-01

Simulation based on the finite-element (FE) method plays an important role in the investigation of intra-body communication (IBC). In this paper, a finite-element model of the whole body model used for the IBC simulation is proposed and verified, while the FE simulation of the galvanic coupling IBC with different signal transmission paths has been achieved. Firstly, a novel finite-element method for modeling the whole human body is proposed, and a FE model of the whole human body used for IBC simulation was developed. Secondly, the simulations of the galvanic coupling IBC with the different signal transmission paths were implemented. Finally, the feasibility of the proposed method was verified by using in vivo measurements within the frequency range of 10 kHz–5 MHz, whereby some important conclusions were deduced. Our results indicate that the proposed method will offer significant advantages in the investigation of the galvanic coupling intra-body communication. PMID:23202010

Implementation of Simulation Based-Concept Attainment Method to Increase Interest Learning of Engineering Mechanics Topic

NASA Astrophysics Data System (ADS)

Sultan, A. Z.; Hamzah, N.; Rusdi, M.

2018-01-01

The implementation of concept attainment method based on simulation was used to increase student’s interest in the subjects Engineering of Mechanics in second semester of academic year 2016/2017 in Manufacturing Engineering Program, Department of Mechanical PNUP. The result of the implementation of this learning method shows that there is an increase in the students’ learning interest towards the lecture material which is summarized in the form of interactive simulation CDs and teaching materials in the form of printed books and electronic books. From the implementation of achievement method of this simulation based concept, it is noted that the increase of student participation in the presentation and discussion as well as the deposit of individual assignment of significant student. With the implementation of this method of learning the average student participation reached 89%, which before the application of this learning method only reaches an average of 76%. And also with previous learning method, for exam achievement of A-grade under 5% and D-grade above 8%. After the implementation of the new learning method (simulation based-concept attainment method) the achievement of Agrade has reached more than 30% and D-grade below 1%.

Smoothed particle hydrodynamics method for evaporating multiphase flows.

PubMed

Yang, Xiufeng; Kong, Song-Charng

2017-09-01

The smoothed particle hydrodynamics (SPH) method has been increasingly used for simulating fluid flows; however, its ability to simulate evaporating flow requires significant improvements. This paper proposes an SPH method for evaporating multiphase flows. The present SPH method can simulate the heat and mass transfers across the liquid-gas interfaces. The conservation equations of mass, momentum, and energy were reformulated based on SPH, then were used to govern the fluid flow and heat transfer in both the liquid and gas phases. The continuity equation of the vapor species was employed to simulate the vapor mass fraction in the gas phase. The vapor mass fraction at the interface was predicted by the Clausius-Clapeyron correlation. An evaporation rate was derived to predict the mass transfer from the liquid phase to the gas phase at the interface. Because of the mass transfer across the liquid-gas interface, the mass of an SPH particle was allowed to change. Alternative particle splitting and merging techniques were developed to avoid large mass difference between SPH particles of the same phase. The proposed method was tested by simulating three problems, including the Stefan problem, evaporation of a static drop, and evaporation of a drop impacting a hot surface. For the Stefan problem, the SPH results of the evaporation rate at the interface agreed well with the analytical solution. For drop evaporation, the SPH result was compared with the result predicted by a level-set method from the literature. In the case of drop impact on a hot surface, the evolution of the shape of the drop, temperature, and vapor mass fraction were predicted.

Liquid li structure and dynamics: A comparison between OFDFT and second nearest-neighbor embedded-atom method

DOE PAGES

Chen, Mohan; Vella, Joseph R.; Panagiotopoulos, Athanassios Z.; ...

2015-04-08

The structure and dynamics of liquid lithium are studied using two simulation methods: orbital-free (OF) first-principles molecular dynamics (MD), which employs OF density functional theory (DFT), and classical MD utilizing a second nearest-neighbor embedded-atom method potential. The properties we studied include the dynamic structure factor, the self-diffusion coefficient, the dispersion relation, the viscosity, and the bond angle distribution function. Our simulation results were compared to available experimental data when possible. Each method has distinct advantages and disadvantages. For example, OFDFT gives better agreement with experimental dynamic structure factors, yet is more computationally demanding than classical simulations. Classical simulations can accessmore » a broader temperature range and longer time scales. The combination of first-principles and classical simulations is a powerful tool for studying properties of liquid lithium.« less

Scalable Methods for Eulerian-Lagrangian Simulation Applied to Compressible Multiphase Flows

NASA Astrophysics Data System (ADS)

Zwick, David; Hackl, Jason; Balachandar, S.

2017-11-01

Multiphase flows can be found in countless areas of physics and engineering. Many of these flows can be classified as dispersed two-phase flows, meaning that there are solid particles dispersed in a continuous fluid phase. A common technique for simulating such flow is the Eulerian-Lagrangian method. While useful, this method can suffer from scaling issues on larger problem sizes that are typical of many realistic geometries. Here we present scalable techniques for Eulerian-Lagrangian simulations and apply it to the simulation of a particle bed subjected to expansion waves in a shock tube. The results show that the methods presented here are viable for simulation of larger problems on modern supercomputers. This material is based upon work supported by the National Science Foundation Graduate Research Fellowship under Grant No. DGE-1315138. This work was supported in part by the U.S. Department of Energy under Contract No. DE-NA0002378.

Spotting the difference in molecular dynamics simulations of biomolecules

NASA Astrophysics Data System (ADS)

Sakuraba, Shun; Kono, Hidetoshi

2016-08-01

Comparing two trajectories from molecular simulations conducted under different conditions is not a trivial task. In this study, we apply a method called Linear Discriminant Analysis with ITERative procedure (LDA-ITER) to compare two molecular simulation results by finding the appropriate projection vectors. Because LDA-ITER attempts to determine a projection such that the projections of the two trajectories do not overlap, the comparison does not suffer from a strong anisotropy, which is an issue in protein dynamics. LDA-ITER is applied to two test cases: the T4 lysozyme protein simulation with or without a point mutation and the allosteric protein PDZ2 domain of hPTP1E with or without a ligand. The projection determined by the method agrees with the experimental data and previous simulations. The proposed procedure, which complements existing methods, is a versatile analytical method that is specialized to find the "difference" between two trajectories.

MODFLOW equipped with a new method for the accurate simulation of axisymmetric flow

NASA Astrophysics Data System (ADS)

Samani, N.; Kompani-Zare, M.; Barry, D. A.

2004-01-01

Axisymmetric flow to a well is an important topic of groundwater hydraulics, the simulation of which depends on accurate computation of head gradients. Groundwater numerical models with conventional rectilinear grid geometry such as MODFLOW (in contrast to analytical models) generally have not been used to simulate aquifer test results at a pumping well because they are not designed or expected to closely simulate the head gradient near the well. A scaling method is proposed based on mapping the governing flow equation from cylindrical to Cartesian coordinates, and vice versa. A set of relationships and scales is derived to implement the conversion. The proposed scaling method is then embedded in MODFLOW 2000. To verify the accuracy of the method steady and unsteady flows in confined and unconfined aquifers with fully or partially penetrating pumping wells are simulated and compared with the corresponding analytical solutions. In all cases a high degree of accuracy is achieved.

Ground simulation of wide frequency band angular vibration for Lander's optic sensors

NASA Astrophysics Data System (ADS)

Xing, Zhigang; Xiang, Jianwei; Zheng, Gangtie

2017-11-01

To guide a lander of Moon or Mars exploration spacecraft during the stage of descent onto a desired place, optic sensors have been chosen to take the task, which include optic cameras and laser distance meters. However, such optic sensors are sensitive to vibrations, especially angular vibrations, from the lander. To reduce the risk of abnormal function and ensure the performance of optic sensors, ground simulations are necessary. More importantly, the simulations can be used as a method for examining the sensor performance and finding possible improvement on the sensor design. In the present paper, we proposed an angular vibration simulation method during the landing. This simulation method has been realized into product and applied to optic sensor tests for the moon lander. This simulator can generate random angular vibration in a frequency range from 0 to 2000Hz, the control precision is +/-1dB, and the linear translational speed can be set to the required descent speed. The operation and data processing methods of this developed simulator are the same as a normal shake table. The analysis and design methods are studied in the present paper, and test results are also provided.

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.

Evaluating variability with atomistic simulations: the effect of potential and calculation methodology on the modeling of lattice and elastic constants

NASA Astrophysics Data System (ADS)

Hale, Lucas M.; Trautt, Zachary T.; Becker, Chandler A.

2018-07-01

Atomistic simulations using classical interatomic potentials are powerful investigative tools linking atomic structures to dynamic properties and behaviors. It is well known that different interatomic potentials produce different results, thus making it necessary to characterize potentials based on how they predict basic properties. Doing so makes it possible to compare existing interatomic models in order to select those best suited for specific use cases, and to identify any limitations of the models that may lead to unrealistic responses. While the methods for obtaining many of these properties are often thought of as simple calculations, there are many underlying aspects that can lead to variability in the reported property values. For instance, multiple methods may exist for computing the same property and values may be sensitive to certain simulation parameters. Here, we introduce a new high-throughput computational framework that encodes various simulation methodologies as Python calculation scripts. Three distinct methods for evaluating the lattice and elastic constants of bulk crystal structures are implemented and used to evaluate the properties across 120 interatomic potentials, 18 crystal prototypes, and all possible combinations of unique lattice site and elemental model pairings. Analysis of the results reveals which potentials and crystal prototypes are sensitive to the calculation methods and parameters, and it assists with the verification of potentials, methods, and molecular dynamics software. The results, calculation scripts, and computational infrastructure are self-contained and openly available to support researchers in performing meaningful simulations.

Improve earthquake hypocenter using adaptive simulated annealing inversion in regional tectonic, volcano tectonic, and geothermal observation

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

Ry, Rexha Verdhora, E-mail: rexha.vry@gmail.com; Nugraha, Andri Dian, E-mail: nugraha@gf.itb.ac.id

Observation of earthquakes is routinely used widely in tectonic activity observation, and also in local scale such as volcano tectonic and geothermal activity observation. It is necessary for determining the location of precise hypocenter which the process involves finding a hypocenter location that has minimum error between the observed and the calculated travel times. When solving this nonlinear inverse problem, simulated annealing inversion method can be applied to such global optimization problems, which the convergence of its solution is independent of the initial model. In this study, we developed own program codeby applying adaptive simulated annealing inversion in Matlab environment.more » We applied this method to determine earthquake hypocenter using several data cases which are regional tectonic, volcano tectonic, and geothermal field. The travel times were calculated using ray tracing shooting method. We then compared its results with the results using Geiger’s method to analyze its reliability. Our results show hypocenter location has smaller RMS error compared to the Geiger’s result that can be statistically associated with better solution. The hypocenter of earthquakes also well correlated with geological structure in the study area. Werecommend using adaptive simulated annealing inversion to relocate hypocenter location in purpose to get precise and accurate earthquake location.« less

Numerical Simulation of Ballistic Impact on Particulate Composite Target using Discrete Element Method: 1-D and 2-D Models

NASA Astrophysics Data System (ADS)

Nair, Rajesh P.; Lakshmana Rao, C.

2014-01-01

Ballistic impact (BI) is a study that deals with a projectile hitting a target and observing its effects in terms of deformation and fragmentation of the target. The Discrete Element Method (DEM) is a powerful numerical technique used to model solid and particulate media. Here, an attempt is made to simulate the BI process using DEM. 1-D DEM for BI is developed and depth of penetration (DOP) is obtained. The DOP is compared with results obtained from 2-D DEM. DEM results are found to match empirical results. Effects of strain rate sensitivity of the material response on DOP are also simulated.

Some issues related to simulation of the tracking and communications computer network

NASA Technical Reports Server (NTRS)

Lacovara, Robert C.

1989-01-01

The Communications Performance and Integration branch of the Tracking and Communications Division has an ongoing involvement in the simulation of its flight hardware for Space Station Freedom. Specifically, the communication process between central processor(s) and orbital replaceable units (ORU's) is simulated with varying degrees of fidelity. The results of investigations into three aspects of this simulation effort are given. The most general area involves the use of computer assisted software engineering (CASE) tools for this particular simulation. The second area of interest is simulation methods for systems of mixed hardware and software. The final area investigated is the application of simulation methods to one of the proposed computer network protocols for space station, specifically IEEE 802.4.

Some issues related to simulation of the tracking and communications computer network

NASA Astrophysics Data System (ADS)

Lacovara, Robert C.

1989-12-01

The Communications Performance and Integration branch of the Tracking and Communications Division has an ongoing involvement in the simulation of its flight hardware for Space Station Freedom. Specifically, the communication process between central processor(s) and orbital replaceable units (ORU's) is simulated with varying degrees of fidelity. The results of investigations into three aspects of this simulation effort are given. The most general area involves the use of computer assisted software engineering (CASE) tools for this particular simulation. The second area of interest is simulation methods for systems of mixed hardware and software. The final area investigated is the application of simulation methods to one of the proposed computer network protocols for space station, specifically IEEE 802.4.

Three dimensional iterative beam propagation method for optical waveguide devices

NASA Astrophysics Data System (ADS)

Ma, Changbao; Van Keuren, Edward

2006-10-01

The finite difference beam propagation method (FD-BPM) is an effective model for simulating a wide range of optical waveguide structures. The classical FD-BPMs are based on the Crank-Nicholson scheme, and in tridiagonal form can be solved using the Thomas method. We present a different type of algorithm for 3-D structures. In this algorithm, the wave equation is formulated into a large sparse matrix equation which can be solved using iterative methods. The simulation window shifting scheme and threshold technique introduced in our earlier work are utilized to overcome the convergence problem of iterative methods for large sparse matrix equation and wide-angle simulations. This method enables us to develop higher-order 3-D wide-angle (WA-) BPMs based on Pade approximant operators and the multistep method, which are commonly used in WA-BPMs for 2-D structures. Simulations using the new methods will be compared to the analytical results to assure its effectiveness and applicability.

Methods Data Qualification Interim Report

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

R. Sam Alessi; Tami Grimmett; Leng Vang

The overall goal of the Next Generation Nuclear Plant (NGNP) Data Management and Analysis System (NDMAS) is to maintain data provenance for all NGNP data including the Methods component of NGNP data. Multiple means are available to access data stored in NDMAS. A web portal environment allows users to access data, view the results of qualification tests and view graphs and charts of various attributes of the data. NDMAS also has methods for the management of the data output from VHTR simulation models and data generated from experiments designed to verify and validate the simulation codes. These simulation models representmore » the outcome of mathematical representation of VHTR components and systems. The methods data management approaches described herein will handle data that arise from experiment, simulation, and external sources for the main purpose of facilitating parameter estimation and model verification and validation (V&V). A model integration environment entitled ModelCenter is used to automate the storing of data from simulation model runs to the NDMAS repository. This approach does not adversely change the why computational scientists conduct their work. The method is to be used mainly to store the results of model runs that need to be preserved for auditing purposes or for display to the NDMAS web portal. This interim report demonstrates the currently development of NDMAS for Methods data and discusses data and its qualification that is currently part of NDMAS.« less

Simulation of realistic abnormal SPECT brain perfusion images: application in semi-quantitative analysis

NASA Astrophysics Data System (ADS)

Ward, T.; Fleming, J. S.; Hoffmann, S. M. A.; Kemp, P. M.

2005-11-01

Simulation is useful in the validation of functional image analysis methods, particularly when considering the number of analysis techniques currently available lacking thorough validation. Problems exist with current simulation methods due to long run times or unrealistic results making it problematic to generate complete datasets. A method is presented for simulating known abnormalities within normal brain SPECT images using a measured point spread function (PSF), and incorporating a stereotactic atlas of the brain for anatomical positioning. This allows for the simulation of realistic images through the use of prior information regarding disease progression. SPECT images of cerebral perfusion have been generated consisting of a control database and a group of simulated abnormal subjects that are to be used in a UK audit of analysis methods. The abnormality is defined in the stereotactic space, then transformed to the individual subject space, convolved with a measured PSF and removed from the normal subject image. The dataset was analysed using SPM99 (Wellcome Department of Imaging Neuroscience, University College, London) and the MarsBaR volume of interest (VOI) analysis toolbox. The results were evaluated by comparison with the known ground truth. The analysis showed improvement when using a smoothing kernel equal to system resolution over the slightly larger kernel used routinely. Significant correlation was found between effective volume of a simulated abnormality and the detected size using SPM99. Improvements in VOI analysis sensitivity were found when using the region median over the region mean. The method and dataset provide an efficient methodology for use in the comparison and cross validation of semi-quantitative analysis methods in brain SPECT, and allow the optimization of analysis parameters.

Using multimedia tools and high-fidelity simulations to improve medical students' resuscitation performance: an observational study

PubMed Central

Wang, Candice; Huang, Chin-Chou; Lin, Shing-Jong; Chen, Jaw-Wen

2016-01-01

Objectives The goal of our study was to shed light on educational methods to strengthen medical students' cardiopulmonary resuscitation (CPR) leadership and team skills in order to optimise CPR understanding and success using didactic videos and high-fidelity simulations. Design An observational study. Setting A tertiary medical centre in Northern Taiwan. Participants A total of 104 5–7th year medical students, including 72 men and 32 women. Interventions We provided the medical students with a 2-hour training session on advanced CPR. During each class, we divided the students into 1–2 groups; each group consisted of 4–6 team members. Medical student teams were trained by using either method A or B. Method A started with an instructional CPR video followed by a first CPR simulation. Method B started with a first CPR simulation followed by an instructional CPR video. All students then participated in a second CPR simulation. Outcome measures Student teams were assessed with checklist rating scores in leadership, teamwork and team member skills, global rating scores by an attending physician and video-recording evaluation by 2 independent individuals. Results The 104 medical students were divided into 22 teams. We trained 11 teams using method A and 11 using method B. Total second CPR simulation scores were significantly higher than first CPR simulation scores in leadership (p<0.001), teamwork (p<0.001) and team member skills (p<0.001). For methods A and B students' first CPR simulation scores were similar, but method A students' second CPR simulation scores were significantly higher than those of method B in leadership skills (p=0.034), specifically in the support subcategory (p=0.049). Conclusions Although both teaching strategies improved leadership, teamwork and team member performance, video exposure followed by CPR simulation further increased students' leadership skills compared with CPR simulation followed by video exposure. PMID:27678539

Rapid optimization method of the strong stray light elimination for extremely weak light signal detection.

PubMed

Wang, Geng; Xing, Fei; Wei, Minsong; You, Zheng

2017-10-16

The strong stray light has huge interference on the detection of weak and small optical signals, and is difficult to suppress. In this paper, a miniaturized baffle with angled vanes was proposed and a rapid optimization model of strong light elimination was built, which has better suppression of the stray lights than the conventional vanes and can optimize the positions of the vanes efficiently and accurately. Furthermore, the light energy distribution model was built based on the light projection at a specific angle, and the light propagation models of the vanes and sidewalls were built based on the Lambert scattering, both of which act as the bias of a calculation method of stray light. Moreover, the Monte-Carlo method was employed to realize the Point Source Transmittance (PST) simulation, and the simulation result indicated that it was consistent with the calculation result based on our models, and the PST could be improved by 2-3 times at the small incident angles for the baffle designed by the new method. Meanwhile, the simulation result was verified by laboratory tests, and the new model with derived analytical expressions which can reduce the simulation time significantly.

Two-dimensional numerical simulation of flow around three-stranded rope

NASA Astrophysics Data System (ADS)

Wang, Xinxin; Wan, Rong; Huang, Liuyi; Zhao, Fenfang; Sun, Peng

2016-08-01

Three-stranded rope is widely used in fishing gear and mooring system. Results of numerical simulation are presented for flow around a three-stranded rope in uniform flow. The simulation was carried out to study the hydrodynamic characteristics of pressure and velocity fields of steady incompressible laminar and turbulent wakes behind a three-stranded rope. A three-cylinder configuration and single circular cylinder configuration are used to model the three-stranded rope in the two-dimensional simulation. The governing equations, Navier-Stokes equations, are solved by using two-dimensional finite volume method. The turbulence flow is simulated using Standard κ-ɛ model and Shear-Stress Transport κ-ω (SST) model. The drag of the three-cylinder model and single cylinder model is calculated for different Reynolds numbers by using control volume analysis method. The pressure coefficient is also calculated for the turbulent model and laminar model based on the control surface method. From the comparison of the drag coefficient and the pressure of the single cylinder and three-cylinder models, it is found that the drag coefficients of the three-cylinder model are generally 1.3-1.5 times those of the single circular cylinder for different Reynolds numbers. Comparing the numerical results with water tank test data, the results of the three-cylinder model are closer to the experiment results than the single cylinder model results.

Observing system simulation experiments with multiple methods

NASA Astrophysics Data System (ADS)

Ishibashi, Toshiyuki

2014-11-01

An observing System Simulation Experiment (OSSE) is a method to evaluate impacts of hypothetical observing systems on analysis and forecast accuracy in numerical weather prediction (NWP) systems. Since OSSE requires simulations of hypothetical observations, uncertainty of OSSE results is generally larger than that of observing system experiments (OSEs). To reduce such uncertainty, OSSEs for existing observing systems are often carried out as calibration of the OSSE system. The purpose of this study is to achieve reliable OSSE results based on results of OSSEs with multiple methods. There are three types of OSSE methods. The first one is the sensitivity observing system experiment (SOSE) based OSSE (SOSEOSSE). The second one is the ensemble of data assimilation cycles (ENDA) based OSSE (ENDA-OSSE). The third one is the nature-run (NR) based OSSE (NR-OSSE). These three OSSE methods have very different properties. The NROSSE evaluates hypothetical observations in a virtual (hypothetical) world, NR. The ENDA-OSSE is very simple method but has a sampling error problem due to a small size ensemble. The SOSE-OSSE requires a very highly accurate analysis field as a pseudo truth of the real atmosphere. We construct these three types of OSSE methods in the Japan meteorological Agency (JMA) global 4D-Var experimental system. In the conference, we will present initial results of these OSSE systems and their comparisons.

Method and Tool for Design Process Navigation and Automatic Generation of Simulation Models for Manufacturing Systems

NASA Astrophysics Data System (ADS)

Nakano, Masaru; Kubota, Fumiko; Inamori, Yutaka; Mitsuyuki, Keiji

Manufacturing system designers should concentrate on designing and planning manufacturing systems instead of spending their efforts on creating the simulation models to verify the design. This paper proposes a method and its tool to navigate the designers through the engineering process and generate the simulation model automatically from the design results. The design agent also supports collaborative design projects among different companies or divisions with distributed engineering and distributed simulation techniques. The idea was implemented and applied to a factory planning process.

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

Lattice Boltzmann method for simulating the viscous flow in large distensible blood vessels

NASA Astrophysics Data System (ADS)

Fang, Haiping; Wang, Zuowei; Lin, Zhifang; Liu, Muren

2002-05-01

A lattice Boltzmann method for simulating the viscous flow in large distensible blood vessels is presented by introducing a boundary condition for elastic and moving boundaries. The mass conservation for the boundary condition is tested in detail. The viscous flow in elastic vessels is simulated with a pressure-radius relationship similar to that of the pulmonary blood vessels. The numerical results for steady flow agree with the analytical prediction to very high accuracy, and the simulation results for pulsatile flow are comparable with those of the aortic flows observed experimentally. The model is expected to find many applications for studying blood flows in large distensible arteries, especially in those suffering from atherosclerosis, stenosis, aneurysm, etc.

Patient flow within UK emergency departments: a systematic review of the use of computer simulation modelling methods

PubMed Central

Mohiuddin, Syed; Busby, John; Savović, Jelena; Richards, Alison; Northstone, Kate; Hollingworth, William; Donovan, Jenny L; Vasilakis, Christos

2017-01-01

Objectives Overcrowding in the emergency department (ED) is common in the UK as in other countries worldwide. Computer simulation is one approach used for understanding the causes of ED overcrowding and assessing the likely impact of changes to the delivery of emergency care. However, little is known about the usefulness of computer simulation for analysis of ED patient flow. We undertook a systematic review to investigate the different computer simulation methods and their contribution for analysis of patient flow within EDs in the UK. Methods We searched eight bibliographic databases (MEDLINE, EMBASE, COCHRANE, WEB OF SCIENCE, CINAHL, INSPEC, MATHSCINET and ACM DIGITAL LIBRARY) from date of inception until 31 March 2016. Studies were included if they used a computer simulation method to capture patient progression within the ED of an established UK National Health Service hospital. Studies were summarised in terms of simulation method, key assumptions, input and output data, conclusions drawn and implementation of results. Results Twenty-one studies met the inclusion criteria. Of these, 19 used discrete event simulation and 2 used system dynamics models. The purpose of many of these studies (n=16; 76%) centred on service redesign. Seven studies (33%) provided no details about the ED being investigated. Most studies (n=18; 86%) used specific hospital models of ED patient flow. Overall, the reporting of underlying modelling assumptions was poor. Nineteen studies (90%) considered patient waiting or throughput times as the key outcome measure. Twelve studies (57%) reported some involvement of stakeholders in the simulation study. However, only three studies (14%) reported on the implementation of changes supported by the simulation. Conclusions We found that computer simulation can provide a means to pretest changes to ED care delivery before implementation in a safe and efficient manner. However, the evidence base is small and poorly developed. There are some methodological, data, stakeholder, implementation and reporting issues, which must be addressed by future studies. PMID:28487459

SLTCAP: A Simple Method for Calculating the Number of Ions Needed for MD Simulation.

PubMed

Schmit, Jeremy D; Kariyawasam, Nilusha L; Needham, Vince; Smith, Paul E

2018-04-10

An accurate depiction of electrostatic interactions in molecular dynamics requires the correct number of ions in the simulation box to capture screening effects. However, the number of ions that should be added to the box is seldom given by the bulk salt concentration because a charged biomolecule solute will perturb the local solvent environment. We present a simple method for calculating the number of ions that requires only the total solute charge, solvent volume, and bulk salt concentration as inputs. We show that the most commonly used method for adding salt to a simulation results in an effective salt concentration that is too high. These findings are confirmed using simulations of lysozyme. We have established a web server where these calculations can be readily performed to aid simulation setup.

Determination of the transmission coefficients for quantum structures using FDTD method.

PubMed

Peng, Yangyang; Wang, Xiaoying; Sui, Wenquan

2011-12-01

The purpose of this work is to develop a simple method to incorporate quantum effect in traditional finite-difference time-domain (FDTD) simulators. Witch could make it possible to co-simulate systems include quantum structures and traditional components. In this paper, tunneling transmission coefficient is calculated by solving time-domain Schrödinger equation with a developed FDTD technique, called FDTD-S method. To validate the feasibility of the method, a simple resonant tunneling diode (RTD) structure model has been simulated using the proposed method. The good agreement between the numerical and analytical results proves its accuracy. The effectness and accuracy of this approach makes it a potential method for analysis and design of hybrid systems includes quantum structures and traditional components.

Goals, Success Factors, and Barriers for Simulation-Based Learning: A Qualitative Interview Study in Health Care

ERIC Educational Resources Information Center

Dieckmann, Peter; Friis, Susanne Molin; Lippert, Anne; Ostergaard, Doris

2012-01-01

Introduction: This study describes (a) process goals, (b) success factors, and (c) barriers for optimizing simulation-based learning environments within the simulation setting model developed by Dieckmann. Methods: Seven simulation educators of different experience levels were interviewed using the Critical Incident Technique. Results: (a) The…

Benchmark tests for a Formula SAE Student car prototyping

NASA Astrophysics Data System (ADS)

Mariasiu, Florin

2011-12-01

Aerodynamic characteristics of a vehicle are important elements in its design and construction. A low drag coefficient brings significant fuel savings and increased engine power efficiency. In designing and developing vehicles trough computer simulation process to determine the vehicles aerodynamic characteristics are using dedicated CFD (Computer Fluid Dynamics) software packages. However, the results obtained by this faster and cheaper method, are validated by experiments in wind tunnels tests, which are expensive and were complex testing equipment are used in relatively high costs. Therefore, the emergence and development of new low-cost testing methods to validate CFD simulation results would bring great economic benefits for auto vehicles prototyping process. This paper presents the initial development process of a Formula SAE Student race-car prototype using CFD simulation and also present a measurement system based on low-cost sensors through which CFD simulation results were experimentally validated. CFD software package used for simulation was Solid Works with the FloXpress add-on and experimental measurement system was built using four piezoresistive force sensors FlexiForce type.

A new algorithm for modeling friction in dynamic mechanical systems

NASA Technical Reports Server (NTRS)

Hill, R. E.

1988-01-01

A method of modeling friction forces that impede the motion of parts of dynamic mechanical systems is described. Conventional methods in which the friction effect is assumed a constant force, or torque, in a direction opposite to the relative motion, are applicable only to those cases where applied forces are large in comparison to the friction, and where there is little interest in system behavior close to the times of transitions through zero velocity. An algorithm is described that provides accurate determination of friction forces over a wide range of applied force and velocity conditions. The method avoids the simulation errors resulting from a finite integration interval used in connection with a conventional friction model, as is the case in many digital computer-based simulations. The algorithm incorporates a predictive calculation based on initial conditions of motion, externally applied forces, inertia, and integration step size. The predictive calculation in connection with an external integration process provides an accurate determination of both static and Coulomb friction forces and resulting motions in dynamic simulations. Accuracy of the results is improved over that obtained with conventional methods and a relatively large integration step size is permitted. A function block for incorporation in a specific simulation program is described. The general form of the algorithm facilitates implementation with various programming languages such as FORTRAN or C, as well as with other simulation programs.

Mathematic models for a ray tracing method and its applications in wireless optical communications.

PubMed

Zhang, Minglun; Zhang, Yangan; Yuan, Xueguang; Zhang, Jinnan

2010-08-16

This paper presents a new ray tracing method, which contains a whole set of mathematic models, and its validity is verified by simulations. In addition, both theoretical analysis and simulation results show that the computational complexity of the method is much lower than that of previous ones. Therefore, the method can be used to rapidly calculate the impulse response of wireless optical channels for complicated systems.

FDTD method for laser absorption in metals for large scale problems.

PubMed

Deng, Chun; Ki, Hyungson

2013-10-21

The FDTD method has been successfully used for many electromagnetic problems, but its application to laser material processing has been limited because even a several-millimeter domain requires a prohibitively large number of grids. In this article, we present a novel FDTD method for simulating large-scale laser beam absorption problems, especially for metals, by enlarging laser wavelength while maintaining the material's reflection characteristics. For validation purposes, the proposed method has been tested with in-house FDTD codes to simulate p-, s-, and circularly polarized 1.06 μm irradiation on Fe and Sn targets, and the simulation results are in good agreement with theoretical predictions.

Study on Collision of Ship Side Structure by Simplified Plastic Analysis Method

NASA Astrophysics Data System (ADS)

Sun, C. J.; Zhou, J. H.; Wu, W.

2017-10-01

During its lifetime, a ship may encounter collision or grounding and sustain permanent damage after these types of accidents. Crashworthiness has been based on two kinds of main methods: simplified plastic analysis and numerical simulation. A simplified plastic analysis method is presented in this paper. Numerical methods using the non-linear finite-element software LS-DYNA are conducted to validate the method. The results show that, as for the accuracy of calculation results, the simplified plasticity analysis are in good agreement with the finite element simulation, which reveals that the simplified plasticity analysis method can quickly and accurately estimate the crashworthiness of the side structure during the collision process and can be used as a reliable risk assessment method.

Cascade Defect Evolution Processes: Comparison of Atomistic Methods

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

Xu, Haixuan; Stoller, Roger E; Osetskiy, Yury N

2013-11-01

Determining the defect evolution beyond the molecular dynamics (MD) time scale is critical in bridging the gap between atomistic simulations and experiments. The recently developed self-evolving atomistic kinetic Monte Carlo (SEAKMC) method provides new opportunities to simulate long-term defect evolution with MD-like fidelity. In this study, SEAKMC is applied to investigate the cascade defect evolution in bcc iron. First, the evolution of a vacancy rich region is simulated and compared with results obtained using autonomous basin climbing (ABC) +KMC and kinetic activation-relaxation technique (kART) simulations. Previously, it is found the results from kART are orders of magnitude faster than ABC+KMC.more » The results obtained from SEAKMC are similar to kART but the time predicted is about one order of magnitude faster than kART. The fidelity of SEAKMC is confirmed by statistically relevant MD simulations at multiple higher temperatures, which proves that the saddle point sampling is close to complete in SEAKMC. The second is the irradiation-induced formation of C15 Laves phase nano-size defect clusters. In contrast to previous studies, which claim the defects can grow by capturing self-interstitials, we found these highly stable clusters can transform to <111> glissile configuration on a much longer time scale. Finally, cascade-annealing simulations using SEAKMC is compared with traditional object KMC (OKMC) method. SEAKMC predicts substantially fewer surviving defects compared with OKMC. The possible origin of this difference is discussed and a possible way to improve the accuracy of OKMC based on SEAKMC results is outlined. These studies demonstrate the atomistic fidelity of SEAKMC in comparison with other on-the-fly KMC methods and provide new information on long-term defect evolution in iron.« less

SEMICONDUCTOR INTEGRATED CIRCUITS: A quasi-3-dimensional simulation method for a high-voltage level-shifting circuit structure

NASA Astrophysics Data System (ADS)

Jizhi, Liu; Xingbi, Chen

2009-12-01

A new quasi-three-dimensional (quasi-3D) numeric simulation method for a high-voltage level-shifting circuit structure is proposed. The performances of the 3D structure are analyzed by combining some 2D device structures; the 2D devices are in two planes perpendicular to each other and to the surface of the semiconductor. In comparison with Davinci, the full 3D device simulation tool, the quasi-3D simulation method can give results for the potential and current distribution of the 3D high-voltage level-shifting circuit structure with appropriate accuracy and the total CPU time for simulation is significantly reduced. The quasi-3D simulation technique can be used in many cases with advantages such as saving computing time, making no demands on the high-end computer terminals, and being easy to operate.

Proposal of Classification Method of Time Series Data in International Emissions Trading Market Using Agent-based Simulation

NASA Astrophysics Data System (ADS)

Nakada, Tomohiro; Takadama, Keiki; Watanabe, Shigeyoshi

This paper proposes the classification method using Bayesian analytical method to classify the time series data in the international emissions trading market depend on the agent-based simulation and compares the case with Discrete Fourier transform analytical method. The purpose demonstrates the analytical methods mapping time series data such as market price. These analytical methods have revealed the following results: (1) the classification methods indicate the distance of mapping from the time series data, it is easier the understanding and inference than time series data; (2) these methods can analyze the uncertain time series data using the distance via agent-based simulation including stationary process and non-stationary process; and (3) Bayesian analytical method can show the 1% difference description of the emission reduction targets of agent.

A robust two-way semi-linear model for normalization of cDNA microarray data

PubMed Central

Wang, Deli; Huang, Jian; Xie, Hehuang; Manzella, Liliana; Soares, Marcelo Bento

2005-01-01

Background Normalization is a basic step in microarray data analysis. A proper normalization procedure ensures that the intensity ratios provide meaningful measures of relative expression values. Methods We propose a robust semiparametric method in a two-way semi-linear model (TW-SLM) for normalization of cDNA microarray data. This method does not make the usual assumptions underlying some of the existing methods. For example, it does not assume that: (i) the percentage of differentially expressed genes is small; or (ii) the numbers of up- and down-regulated genes are about the same, as required in the LOWESS normalization method. We conduct simulation studies to evaluate the proposed method and use a real data set from a specially designed microarray experiment to compare the performance of the proposed method with that of the LOWESS normalization approach. Results The simulation results show that the proposed method performs better than the LOWESS normalization method in terms of mean square errors for estimated gene effects. The results of analysis of the real data set also show that the proposed method yields more consistent results between the direct and the indirect comparisons and also can detect more differentially expressed genes than the LOWESS method. Conclusions Our simulation studies and the real data example indicate that the proposed robust TW-SLM method works at least as well as the LOWESS method and works better when the underlying assumptions for the LOWESS method are not satisfied. Therefore, it is a powerful alternative to the existing normalization methods. PMID:15663789

Molecular dynamics and Monte Carlo simulations for protein-ligand binding and inhibitor design.

PubMed

Cole, Daniel J; Tirado-Rives, Julian; Jorgensen, William L

2015-05-01

Non-nucleoside inhibitors of HIV reverse transcriptase are an important component of treatment against HIV infection. Novel inhibitors are sought that increase potency against variants that contain the Tyr181Cys mutation. Molecular dynamics based free energy perturbation simulations have been run to study factors that contribute to protein-ligand binding, and the results are compared with those from previous Monte Carlo based simulations and activity data. Predictions of protein-ligand binding modes are very consistent for the two simulation methods; the accord is attributed to the use of an enhanced sampling protocol. The Tyr181Cys binding pocket supports large, hydrophobic substituents, which is in good agreement with experiment. Although some discrepancies exist between the results of the two simulation methods and experiment, free energy perturbation simulations can be used to rapidly test small molecules for gains in binding affinity. Free energy perturbation methods show promise in providing fast, reliable and accurate data that can be used to complement experiment in lead optimization projects. This article is part of a Special Issue entitled "Recent developments of molecular dynamics". Copyright © 2014 Elsevier B.V. All rights reserved.

Multisite stochastic simulation of daily precipitation from copula modeling with a gamma marginal distribution

NASA Astrophysics Data System (ADS)

Lee, Taesam

2018-05-01

Multisite stochastic simulations of daily precipitation have been widely employed in hydrologic analyses for climate change assessment and agricultural model inputs. Recently, a copula model with a gamma marginal distribution has become one of the common approaches for simulating precipitation at multiple sites. Here, we tested the correlation structure of the copula modeling. The results indicate that there is a significant underestimation of the correlation in the simulated data compared to the observed data. Therefore, we proposed an indirect method for estimating the cross-correlations when simulating precipitation at multiple stations. We used the full relationship between the correlation of the observed data and the normally transformed data. Although this indirect method offers certain improvements in preserving the cross-correlations between sites in the original domain, the method was not reliable in application. Therefore, we further improved a simulation-based method (SBM) that was developed to model the multisite precipitation occurrence. The SBM preserved well the cross-correlations of the original domain. The SBM method provides around 0.2 better cross-correlation than the direct method and around 0.1 degree better than the indirect method. The three models were applied to the stations in the Nakdong River basin, and the SBM was the best alternative for reproducing the historical cross-correlation. The direct method significantly underestimates the correlations among the observed data, and the indirect method appeared to be unreliable.

Numerical modeling of flow and transport in the far-field of a generic nuclear waste repository in fractured crystalline rock using updated fracture continuum model

NASA Astrophysics Data System (ADS)

Hadgu, T.; Kalinina, E.; Klise, K. A.; Wang, Y.

2016-12-01

Disposal of high-level radioactive waste in a deep geological repository in crystalline host rock is one of the potential options for long term isolation. Characterization of the natural barrier system is an important component of the disposal option. In this study we present numerical modeling of flow and transport in fractured crystalline rock using an updated fracture continuum model (FCM). The FCM is a stochastic method that maps the permeability of discrete fractures onto a regular grid. The original method by McKenna and Reeves (2005) has been updated to provide capabilities that enhance representation of fractured rock. As reported in Hadgu et al. (2015) the method was first modified to include fully three-dimensional representations of anisotropic permeability, multiple independent fracture sets, and arbitrary fracture dips and orientations, and spatial correlation. More recently the FCM has been extended to include three different methods. (1) The Sequential Gaussian Simulation (SGSIM) method uses spatial correlation to generate fractures and define their properties for FCM (2) The ELLIPSIM method randomly generates a specified number of ellipses with properties defined by probability distributions. Each ellipse represents a single fracture. (3) Direct conversion of discrete fracture network (DFN) output. Test simulations were conducted to simulate flow and transport using ELLIPSIM and direct conversion of DFN methods. The simulations used a 1 km x 1km x 1km model domain and a structured with grid block of size of 10 m x 10m x 10m, resulting in a total of 106 grid blocks. Distributions of fracture parameters were used to generate a selected number of realizations. For each realization, the different methods were applied to generate representative permeability fields. The PFLOTRAN (Hammond et al., 2014) code was used to simulate flow and transport in the domain. Simulation results and analysis are presented. The results indicate that the FCM approach is a viable method to model fractured crystalline rocks. The FCM is a computationally efficient way to generate realistic representation of complex fracture systems. This approach is of interest for nuclear waste disposal models applied over large domains. SAND2016-7509 A

Improved GO/PO method and its application to wideband SAR image of conducting objects over rough surface

NASA Astrophysics Data System (ADS)

Jiang, Wang-Qiang; Zhang, Min; Nie, Ding; Jiao, Yong-Chang

2018-04-01

To simulate the multiple scattering effect of target in synthetic aperture radar (SAR) image, the hybrid method GO/PO method, which combines the geometrical optics (GO) and physical optics (PO), is employed to simulate the scattering field of target. For ray tracing is time-consuming, the Open Graphics Library (OpenGL) is usually employed to accelerate the process of ray tracing. Furthermore, the GO/PO method is improved for the simulation in low pixel situation. For the improved GO/PO method, the pixels are arranged corresponding to the rectangular wave beams one by one, and the GO/PO result is the sum of the contribution values of all the rectangular wave beams. To get high-resolution SAR image, the wideband echo signal is simulated which includes information of many electromagnetic (EM) waves with different frequencies. Finally, the improved GO/PO method is used to simulate the SAR image of targets above rough surface. And the effects of reflected rays and the size of pixel matrix on the SAR image are also discussed.

Remapping dark matter halo catalogues between cosmological simulations

NASA Astrophysics Data System (ADS)

Mead, A. J.; Peacock, J. A.

2014-05-01

We present and test a method for modifying the catalogue of dark matter haloes produced from a given cosmological simulation, so that it resembles the result of a simulation with an entirely different set of parameters. This extends the method of Angulo & White, which rescales the full particle distribution from a simulation. Working directly with the halo catalogue offers an advantage in speed, and also allows modifications of the internal structure of the haloes to account for non-linear differences between cosmologies. Our method can be used directly on a halo catalogue in a self-contained manner without any additional information about the overall density field; although the large-scale displacement field is required by the method, this can be inferred from the halo catalogue alone. We show proof of concept of our method by rescaling a matter-only simulation with no baryon acoustic oscillation (BAO) features to a more standard Λ cold dark matter model containing a cosmological constant and a BAO signal. In conjunction with the halo occupation approach, this method provides a basis for the rapid generation of mock galaxy samples spanning a wide range of cosmological parameters.

Low-Density Nozzle Flow by the Direct Simulation Monte Carlo and Continuum Methods

NASA Technical Reports Server (NTRS)

Chung, Chang-Hong; Kim, Sku C.; Stubbs, Robert M.; Dewitt, Kenneth J.

1994-01-01

Two different approaches, the direct simulation Monte Carlo (DSMC) method based on molecular gasdynamics, and a finite-volume approximation of the Navier-Stokes equations, which are based on continuum gasdynamics, are employed in the analysis of a low-density gas flow in a small converging-diverging nozzle. The fluid experiences various kinds of flow regimes including continuum, slip, transition, and free-molecular. Results from the two numerical methods are compared with Rothe's experimental data, in which density and rotational temperature variations along the centerline and at various locations inside a low-density nozzle were measured by the electron-beam fluorescence technique. The continuum approach showed good agreement with the experimental data as far as density is concerned. The results from the DSMC method showed good agreement with the experimental data, both in the density and the rotational temperature. It is also shown that the simulation parameters, such as the gas/surface interaction model, the energy exchange model between rotational and translational modes, and the viscosity-temperature exponent, have substantial effects on the results of the DSMC method.

Evaluation of Computer Simulations for Teaching Apparel Merchandising Concepts.

ERIC Educational Resources Information Center

Jolly, Laura D.; Sisler, Grovalynn

1988-01-01

The study developed and evaluated computer simulations for teaching apparel merchandising concepts. Evaluation results indicated that teaching method (computer simulation versus case study) does not significantly affect cognitive learning. Student attitudes varied, however, according to topic (profitable merchandising analysis versus retailing…

Commissioning and initial acceptance tests for a commercial convolution dose calculation algorithm for radiotherapy treatment planning in comparison with Monte Carlo simulation and measurement

PubMed Central

Moradi, Farhad; Mahdavi, Seyed Rabi; Mostaar, Ahmad; Motamedi, Mohsen

2012-01-01

In this study the commissioning of a dose calculation algorithm in a currently used treatment planning system was performed and the calculation accuracy of two available methods in the treatment planning system i.e., collapsed cone convolution (CCC) and equivalent tissue air ratio (ETAR) was verified in tissue heterogeneities. For this purpose an inhomogeneous phantom (IMRT thorax phantom) was used and dose curves obtained by the TPS (treatment planning system) were compared with experimental measurements and Monte Carlo (MCNP code) simulation. Dose measurements were performed by using EDR2 radiographic films within the phantom. Dose difference (DD) between experimental results and two calculation methods was obtained. Results indicate maximum difference of 12% in the lung and 3% in the bone tissue of the phantom between two methods and the CCC algorithm shows more accurate depth dose curves in tissue heterogeneities. Simulation results show the accurate dose estimation by MCNP4C in soft tissue region of the phantom and also better results than ETAR method in bone and lung tissues. PMID:22973081

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.

Application of dynamic Monte Carlo technique in proton beam radiotherapy using Geant4 simulation toolkit

NASA Astrophysics Data System (ADS)

Guan, Fada

Monte Carlo method has been successfully applied in simulating the particles transport problems. Most of the Monte Carlo simulation tools are static and they can only be used to perform the static simulations for the problems with fixed physics and geometry settings. Proton therapy is a dynamic treatment technique in the clinical application. In this research, we developed a method to perform the dynamic Monte Carlo simulation of proton therapy using Geant4 simulation toolkit. A passive-scattering treatment nozzle equipped with a rotating range modulation wheel was modeled in this research. One important application of the Monte Carlo simulation is to predict the spatial dose distribution in the target geometry. For simplification, a mathematical model of a human body is usually used as the target, but only the average dose over the whole organ or tissue can be obtained rather than the accurate spatial dose distribution. In this research, we developed a method using MATLAB to convert the medical images of a patient from CT scanning into the patient voxel geometry. Hence, if the patient voxel geometry is used as the target in the Monte Carlo simulation, the accurate spatial dose distribution in the target can be obtained. A data analysis tool---root was used to score the simulation results during a Geant4 simulation and to analyze the data and plot results after simulation. Finally, we successfully obtained the accurate spatial dose distribution in part of a human body after treating a patient with prostate cancer using proton therapy.

Fluid Simulation in the Movies: Navier and Stokes Must Be Circulating in Their Graves

NASA Astrophysics Data System (ADS)

Tessendorf, Jerry

2010-11-01

Fluid simulations based on the Incompressible Navier-Stokes equations are commonplace computer graphics tools in the visual effects industry. These simulations mostly come from custom C++ code written by the visual effects companies. Their significant impact in films was recognized in 2008 with Academy Awards to four visual effects companies for their technical achievement. However artists are not fluid dynamicists, and fluid dynamics simulations are expensive to use in a deadline-driven production environment. As a result, the simulation algorithms are modified to limit the computational resources, adapt them to production workflow, and to respect the client's vision of the film plot. Eulerian solvers on fixed rectangular grids use a mix of momentum solvers, including Semi-Lagrangian, FLIP, and QUICK. Incompressibility is enforced with FFT, Conjugate Gradient, and Multigrid methods. For liquids, a levelset field tracks the free surface. Smooth Particle Hydrodynamics is also used, and is part of a hybrid Eulerian-SPH liquid simulator. Artists use all of them in a mix and match fashion to control the appearance of the simulation. Specially designed forces and boundary conditions control the flow. The simulation can be an input to artistically driven procedural particle simulations that enhance the flow with more detail and drama. Post-simulation processing increases the visual detail beyond the grid resolution. Ultimately, iterative simulation methods that fit naturally in the production workflow are extremely desirable but not yet successful. Results from some efforts for iterative methods are shown, and other approaches motivated by the history of production are proposed.

Analysis of the impact of simulation model simplifications on the quality of low-energy buildings simulation results

NASA Astrophysics Data System (ADS)

Klimczak, Marcin; Bojarski, Jacek; Ziembicki, Piotr; Kęskiewicz, Piotr

2017-11-01

The requirements concerning energy performance of buildings and their internal installations, particularly HVAC systems, have been growing continuously in Poland and all over the world. The existing, traditional calculation methods following from the static heat exchange model are frequently not sufficient for a reasonable heating design of a building. Both in Poland and elsewhere in the world, methods and software are employed which allow a detailed simulation of the heating and moisture conditions in a building, and also an analysis of the performance of HVAC systems within a building. However, these systems are usually difficult in use and complex. In addition, the development of a simulation model that is sufficiently adequate to the real building requires considerable time involvement of a designer, is time-consuming and laborious. A simplification of the simulation model of a building renders it possible to reduce the costs of computer simulations. The paper analyses in detail the effect of introducing a number of different variants of the simulation model developed in Design Builder on the quality of final results obtained. The objective of this analysis is to find simplifications which allow obtaining simulation results which have an acceptable level of deviations from the detailed model, thus facilitating a quick energy performance analysis of a given building.

An experimental method for the assessment of color simulation tools.

PubMed

Lillo, Julio; Alvaro, Leticia; Moreira, Humberto

2014-07-22

The Simulcheck method for evaluating the accuracy of color simulation tools in relation to dichromats is described and used to test three color simulation tools: Variantor, Coblis, and Vischeck. A total of 10 dichromats (five protanopes, five deuteranopes) and 10 normal trichromats participated in the current study. Simulcheck includes two psychophysical tasks: the Pseudoachromatic Stimuli Identification task and the Minimum Achromatic Contrast task. The Pseudoachromatic Stimuli Identification task allows determination of the two chromatic angles (h(uv) values) that generate a minimum response in the yellow–blue opponent mechanism and, consequently, pseudoachromatic stimuli (greens or reds). The Minimum Achromatic Contrast task requires the selection of the gray background that produces minimum contrast (near zero change in the achromatic mechanism) for each pseudoachromatic stimulus selected in the previous task (L(R) values). Results showed important differences in the colorimetric transformations performed by the three evaluated simulation tools and their accuracy levels. Vischeck simulation accurately implemented the algorithm of Brettel, Viénot, and Mollon (1997). Only Vischeck appeared accurate (similarity in huv and L(R) values between real and simulated dichromats) and, consequently, could render reliable color selections. It is concluded that Simulcheck is a consistent method because it provided an equivalent pattern of results for huv and L(R) values irrespective of the stimulus set used to evaluate a simulation tool. Simulcheck was also considered valid because real dichromats provided expected huv and LR values when performing the two psychophysical tasks included in this method. © 2014 ARVO.

Multi-ray medical ultrasound simulation without explicit speckle modelling.

PubMed

Tuzer, Mert; Yazıcı, Abdulkadir; Türkay, Rüştü; Boyman, Michael; Acar, Burak

2018-05-04

To develop a medical ultrasound (US) simulation method using T1-weighted magnetic resonance images (MRI) as the input that offers a compromise between low-cost ray-based and high-cost realistic wave-based simulations. The proposed method uses a novel multi-ray image formation approach with a virtual phased array transducer probe. A domain model is built from input MR images. Multiple virtual acoustic rays are emerged from each element of the linear transducer array. Reflected and transmitted acoustic energy at discrete points along each ray is computed independently. Simulated US images are computed by fusion of the reflected energy along multiple rays from multiple transducers, while phase delays due to differences in distances to transducers are taken into account. A preliminary implementation using GPUs is presented. Preliminary results show that the multi-ray approach is capable of generating view point-dependent realistic US images with an inherent Rician distributed speckle pattern automatically. The proposed simulator can reproduce the shadowing artefacts and demonstrates frequency dependence apt for practical training purposes. We also have presented preliminary results towards the utilization of the method for real-time simulations. The proposed method offers a low-cost near-real-time wave-like simulation of realistic US images from input MR data. It can further be improved to cover the pathological findings using an improved domain model, without any algorithmic updates. Such a domain model would require lesion segmentation or manual embedding of virtual pathologies for training purposes.

Modeling and Simulation of High Resolution Optical Remote Sensing Satellite Geometric Chain

NASA Astrophysics Data System (ADS)

Xia, Z.; Cheng, S.; Huang, Q.; Tian, G.

2018-04-01

The high resolution satellite with the longer focal length and the larger aperture has been widely used in georeferencing of the observed scene in recent years. The consistent end to end model of high resolution remote sensing satellite geometric chain is presented, which consists of the scene, the three line array camera, the platform including attitude and position information, the time system and the processing algorithm. The integrated design of the camera and the star tracker is considered and the simulation method of the geolocation accuracy is put forward by introduce the new index of the angle between the camera and the star tracker. The model is validated by the geolocation accuracy simulation according to the test method of the ZY-3 satellite imagery rigorously. The simulation results show that the geolocation accuracy is within 25m, which is highly consistent with the test results. The geolocation accuracy can be improved about 7 m by the integrated design. The model combined with the simulation method is applicable to the geolocation accuracy estimate before the satellite launching.

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.

Optical designs for MWIR and four quadrant detectors by using beam steering methods in missile applications

NASA Astrophysics Data System (ADS)

Sakarya, Doǧan Uǧur

2017-10-01

Beam steering optical arrangement needs less volume envelope for same field of regard than other gimbal approaches. Both for imaging and four quadrant missile applications, volume is critical parameter limiting system performance. Therefore, a conceptual design of beam steering method has been focused on both imaging and four quadrant missiles. In this study; four different optical designs have been made by using both beam steering and regular method for mid-wave infra-red imaging and four quadrant systems. Optical designs performances have been illustrated in simulation results. By using manufactured Risley prisms, some experimental results are conducted to compare simulations results.

A New Low Temperature Polycrystalline Silicon Thin Film Transistor Pixel Circuit for Active Matrix Organic Light Emitting Diode

NASA Astrophysics Data System (ADS)

Ching-Lin Fan,; Yi-Yan Lin,; Jyu-Yu Chang,; Bo-Jhang Sun,; Yan-Wei Liu,

2010-06-01

This study presents one novel compensation pixel design and driving method for active matrix organic light-emitting diode (AMOLED) displays that use low-temperature polycrystalline silicon thin-film transistors (LTPS-TFTs) with a voltage feed-back method and the simulation results are proposed and verified by SPICE simulator. The measurement and simulation of LTPS TFT characteristics demonstrate the good fitting result. The proposed circuit consists of four TFTs and two capacitors with an additional signal line. The error rates of OLED anode voltage variation are below 0.3% under the threshold voltage deviation of driving TFT (Δ VTH = ± 0.33 V). The simulation results show that the pixel design can improve the display image non-uniformity by compensating the threshold voltage deviation of driving TFT and the degradation of OLED threshold voltage at the same time.

A New Low Temperature Polycrystalline Silicon Thin Film Transistor Pixel Circuit for Active Matrix Organic Light Emitting Diode

NASA Astrophysics Data System (ADS)

Fan, Ching-Lin; Lin, Yi-Yan; Chang, Jyu-Yu; Sun, Bo-Jhang; Liu, Yan-Wei

2010-06-01

This study presents one novel compensation pixel design and driving method for active matrix organic light-emitting diode (AMOLED) displays that use low-temperature polycrystalline silicon thin-film transistors (LTPS-TFTs) with a voltage feed-back method and the simulation results are proposed and verified by SPICE simulator. The measurement and simulation of LTPS TFT characteristics demonstrate the good fitting result. The proposed circuit consists of four TFTs and two capacitors with an additional signal line. The error rates of OLED anode voltage variation are below 0.3% under the threshold voltage deviation of driving TFT (ΔVTH = ±0.33 V). The simulation results show that the pixel design can improve the display image non-uniformity by compensating the threshold voltage deviation of driving TFT and the degradation of OLED threshold voltage at the same time.

High effective inverse dynamics modelling for dual-arm robot

NASA Astrophysics Data System (ADS)

Shen, Haoyu; Liu, Yanli; Wu, Hongtao

2018-05-01

To deal with the problem of inverse dynamics modelling for dual arm robot, a recursive inverse dynamics modelling method based on decoupled natural orthogonal complement is presented. In this model, the concepts and methods of Decoupled Natural Orthogonal Complement matrices are used to eliminate the constraint forces in the Newton-Euler kinematic equations, and the screws is used to express the kinematic and dynamics variables. On this basis, the paper has developed a special simulation program with symbol software of Mathematica and conducted a simulation research on the a dual-arm robot. Simulation results show that the proposed method based on decoupled natural orthogonal complement can save an enormous amount of CPU time that was spent in computing compared with the recursive Newton-Euler kinematic equations and the results is correct and reasonable, which can verify the reliability and efficiency of the method.

The effect of carrier gas flow rate and source cell temperature on low pressure organic vapor phase deposition simulation by direct simulation Monte Carlo method

PubMed Central

Wada, Takao; Ueda, Noriaki

2013-01-01

The process of low pressure organic vapor phase deposition (LP-OVPD) controls the growth of amorphous organic thin films, where the source gases (Alq3 molecule, etc.) are introduced into a hot wall reactor via an injection barrel using an inert carrier gas (N2 molecule). It is possible to control well the following substrate properties such as dopant concentration, deposition rate, and thickness uniformity of the thin film. In this paper, we present LP-OVPD simulation results using direct simulation Monte Carlo-Neutrals (Particle-PLUS neutral module) which is commercial software adopting direct simulation Monte Carlo method. By estimating properly the evaporation rate with experimental vaporization enthalpies, the calculated deposition rates on the substrate agree well with the experimental results that depend on carrier gas flow rate and source cell temperature. PMID:23674843

The Development of MST Test Information for the Prediction of Test Performances

ERIC Educational Resources Information Center

Park, Ryoungsun; Kim, Jiseon; Chung, Hyewon; Dodd, Barbara G.

2017-01-01

The current study proposes novel methods to predict multistage testing (MST) performance without conducting simulations. This method, called MST test information, is based on analytic derivation of standard errors of ability estimates across theta levels. We compared standard errors derived analytically to the simulation results to demonstrate the…

Social Acceptability of Menstrual-Care Training Methods for Young Women with Developmental Disabilities.

ERIC Educational Resources Information Center

Epps, Susan; And Others

1990-01-01

The acceptability of two different training methods (simulation training using a doll and simulation training on self) for teaching menstrual hygiene skills to young women with developmental disabilities was evaluated in two experiments. Results suggested that opinions about treatment acceptability should be obtained from both professional and…

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.

Absolute binding free energy calculations of CBClip host–guest systems in the SAMPL5 blind challenge

PubMed Central

Tofoleanu, Florentina; Pickard, Frank C.; König, Gerhard; Huang, Jing; Damjanović, Ana; Baek, Minkyung; Seok, Chaok; Brooks, Bernard R.

2016-01-01

Herein, we report the absolute binding free energy calculations of CBClip complexes in the SAMPL5 blind challenge. Initial conformations of CBClip complexes were obtained using docking and molecular dynamics simulations. Free energy calculations were performed using thermodynamic integration (TI) with soft-core potentials and Bennett’s acceptance ratio (BAR) method based on a serial insertion scheme. We compared the results obtained with TI simulations with soft-core potentials and Hamiltonian replica exchange simulations with the serial insertion method combined with the BAR method. The results show that the difference between the two methods can be mainly attributed to the van der Waals free energies, suggesting that either the simulations used for TI or the simulations used for BAR, or both are not fully converged and the two sets of simulations may have sampled difference phase space regions. The penalty scores of force field parameters of the 10 guest molecules provided by CHARMM Generalized Force Field can be an indicator of the accuracy of binding free energy calculations. Among our submissions, the combination of docking and TI performed best, which yielded the root mean square deviation of 2.94 kcal/mol and an average unsigned error of 3.41 kcal/mol for the ten guest molecules. These values were best overall among all participants. However, our submissions had little correlation with experiments. PMID:27677749

Implementation of quantum game theory simulations using Python

NASA Astrophysics Data System (ADS)

Madrid S., A.

2013-05-01

This paper provides some examples about quantum games simulated in Python's programming language. The quantum games have been developed with the Sympy Python library, which permits solving quantum problems in a symbolic form. The application of these methods of quantum mechanics to game theory gives us more possibility to achieve results not possible before. To illustrate the results of these methods, in particular, there have been simulated the quantum battle of the sexes, the prisoner's dilemma and card games. These solutions are able to exceed the classic bottle neck and obtain optimal quantum strategies. In this form, python demonstrated that is possible to do more advanced and complicated quantum games algorithms.

Realistic soft tissue deformation strategies for real time surgery simulation.

PubMed

Shen, Yunhe; Zhou, Xiangmin; Zhang, Nan; Tamma, Kumar; Sweet, Robert

2008-01-01

A volume-preserving deformation method (VPDM) is developed in complement with the mass-spring method (MSM) to improve the deformation quality of the MSM to model soft tissue in surgical simulation. This method can also be implemented as a stand-alone model. The proposed VPDM satisfies the Newton's laws of motion by obtaining the resultant vectors form an equilibrium condition. The proposed method has been tested in virtual surgery systems with haptic rendering demands.

Dynamics Modeling and Simulation of Large Transport Airplanes in Upset Conditions

NASA Technical Reports Server (NTRS)

Foster, John V.; Cunningham, Kevin; Fremaux, Charles M.; Shah, Gautam H.; Stewart, Eric C.; Rivers, Robert A.; Wilborn, James E.; Gato, William

2005-01-01

As part of NASA's Aviation Safety and Security Program, research has been in progress to develop aerodynamic modeling methods for simulations that accurately predict the flight dynamics characteristics of large transport airplanes in upset conditions. The motivation for this research stems from the recognition that simulation is a vital tool for addressing loss-of-control accidents, including applications to pilot training, accident reconstruction, and advanced control system analysis. The ultimate goal of this effort is to contribute to the reduction of the fatal accident rate due to loss-of-control. Research activities have involved accident analyses, wind tunnel testing, and piloted simulation. Results have shown that significant improvements in simulation fidelity for upset conditions, compared to current training simulations, can be achieved using state-of-the-art wind tunnel testing and aerodynamic modeling methods. This paper provides a summary of research completed to date and includes discussion on key technical results, lessons learned, and future research needs.

A Transfer Voltage Simulation Method for Generator Step Up Transformers

NASA Astrophysics Data System (ADS)

Funabashi, Toshihisa; Sugimoto, Toshirou; Ueda, Toshiaki; Ametani, Akihiro

It has been found from measurements for 13 sets of GSU transformers that a transfer voltage of a generator step-up (GSU) transformer involves one dominant oscillation frequency. The frequency can be estimated from the inductance and capacitance values of the GSU transformer low-voltage-side. This observation has led to a new method for simulating a GSU transformer transfer voltage. The method is based on the EMTP TRANSFORMER model, but stray capacitances are added. The leakage inductance and the magnetizing resistance are modified using approximate curves for their frequency characteristics determined from the measured results. The new method is validated in comparison with the measured results.

Simulation of violent free surface flow by AMR method

NASA Astrophysics Data System (ADS)

Hu, Changhong; Liu, Cheng

2018-05-01

A novel CFD approach based on adaptive mesh refinement (AMR) technique is being developed for numerical simulation of violent free surface flows. CIP method is applied to the flow solver and tangent of hyperbola for interface capturing with slope weighting (THINC/SW) scheme is implemented as the free surface capturing scheme. The PETSc library is adopted to solve the linear system. The linear solver is redesigned and modified to satisfy the requirement of the AMR mesh topology. In this paper, our CFD method is outlined and newly obtained results on numerical simulation of violent free surface flows are presented.

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

One step linear reconstruction method for continuous wave diffuse optical tomography

NASA Astrophysics Data System (ADS)

Ukhrowiyah, N.; Yasin, M.

2017-09-01

The method one step linear reconstruction method for continuous wave diffuse optical tomography is proposed and demonstrated for polyvinyl chloride based material and breast phantom. Approximation which used in this method is selecting regulation coefficient and evaluating the difference between two states that corresponding to the data acquired without and with a change in optical properties. This method is used to recovery of optical parameters from measured boundary data of light propagation in the object. The research is demonstrated by simulation and experimental data. Numerical object is used to produce simulation data. Chloride based material and breast phantom sample is used to produce experimental data. Comparisons of results between experiment and simulation data are conducted to validate the proposed method. The results of the reconstruction image which is produced by the one step linear reconstruction method show that the image reconstruction almost same as the original object. This approach provides a means of imaging that is sensitive to changes in optical properties, which may be particularly useful for functional imaging used continuous wave diffuse optical tomography of early diagnosis of breast cancer.

Investigation of Asymmetric Thrust Detection with Demonstration in a Real-Time Simulation Testbed

NASA Technical Reports Server (NTRS)

Chicatelli, Amy; Rinehart, Aidan W.; Sowers, T. Shane; Simon, Donald L.

2015-01-01

The purpose of this effort is to develop, demonstrate, and evaluate three asymmetric thrust detection approaches to aid in the reduction of asymmetric thrust-induced aviation accidents. This paper presents the results from that effort and their evaluation in simulation studies, including those from a real-time flight simulation testbed. Asymmetric thrust is recognized as a contributing factor in several Propulsion System Malfunction plus Inappropriate Crew Response (PSM+ICR) aviation accidents. As an improvement over the state-of-the-art, providing annunciation of asymmetric thrust to alert the crew may hold safety benefits. For this, the reliable detection and confirmation of asymmetric thrust conditions is required. For this work, three asymmetric thrust detection methods are presented along with their results obtained through simulation studies. Representative asymmetric thrust conditions are modeled in simulation based on failure scenarios similar to those reported in aviation incident and accident descriptions. These simulated asymmetric thrust scenarios, combined with actual aircraft operational flight data, are then used to conduct a sensitivity study regarding the detection capabilities of the three methods. Additional evaluation results are presented based on pilot-in-the-loop simulation studies conducted in the NASA Glenn Research Center (GRC) flight simulation testbed. Data obtained from this flight simulation facility are used to further evaluate the effectiveness and accuracy of the asymmetric thrust detection approaches. Generally, the asymmetric thrust conditions are correctly detected and confirmed.

Investigation of Asymmetric Thrust Detection with Demonstration in a Real-Time Simulation Testbed

NASA Technical Reports Server (NTRS)

Chicatelli, Amy K.; Rinehart, Aidan W.; Sowers, T. Shane; Simon, Donald L.

2016-01-01

The purpose of this effort is to develop, demonstrate, and evaluate three asymmetric thrust detection approaches to aid in the reduction of asymmetric thrust-induced aviation accidents. This paper presents the results from that effort and their evaluation in simulation studies, including those from a real-time flight simulation testbed. Asymmetric thrust is recognized as a contributing factor in several Propulsion System Malfunction plus Inappropriate Crew Response (PSM+ICR) aviation accidents. As an improvement over the state-of-the-art, providing annunciation of asymmetric thrust to alert the crew may hold safety benefits. For this, the reliable detection and confirmation of asymmetric thrust conditions is required. For this work, three asymmetric thrust detection methods are presented along with their results obtained through simulation studies. Representative asymmetric thrust conditions are modeled in simulation based on failure scenarios similar to those reported in aviation incident and accident descriptions. These simulated asymmetric thrust scenarios, combined with actual aircraft operational flight data, are then used to conduct a sensitivity study regarding the detection capabilities of the three methods. Additional evaluation results are presented based on pilot-in-the-loop simulation studies conducted in the NASA Glenn Research Center (GRC) flight simulation testbed. Data obtained from this flight simulation facility are used to further evaluate the effectiveness and accuracy of the asymmetric thrust detection approaches. Generally, the asymmetric thrust conditions are correctly detected and confirmed.

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.

Calculating Launch Vehicle Flight Performance Reserve

NASA Technical Reports Server (NTRS)

Hanson, John M.; Pinson, Robin M.; Beard, Bernard B.

2011-01-01

This paper addresses different methods for determining the amount of extra propellant (flight performance reserve or FPR) that is necessary to reach orbit with a high probability of success. One approach involves assuming that the various influential parameters are independent and that the result behaves as a Gaussian. Alternatively, probabilistic models may be used to determine the vehicle and environmental models that will be available (estimated) for a launch day go/no go decision. High-fidelity closed-loop Monte Carlo simulation determines the amount of propellant used with each random combination of parameters that are still unknown at the time of launch. Using the results of the Monte Carlo simulation, several methods were used to calculate the FPR. The final chosen solution involves determining distributions for the pertinent outputs and running a separate Monte Carlo simulation to obtain a best estimate of the required FPR. This result differs from the result obtained using the other methods sufficiently that the higher fidelity is warranted.

Bringing global gyrokinetic turbulence simulations to the transport timescale using a multiscale approach

NASA Astrophysics Data System (ADS)

Parker, Jeffrey; Lodestro, Lynda; Told, Daniel; Merlo, Gabriele; Ricketson, Lee; Campos, Alejandro; Jenko, Frank; Hittinger, Jeffrey

2017-10-01

Predictive whole-device simulation models will play an increasingly important role in ensuring the success of fusion experiments and accelerating the development of fusion energy. In the core of tokamak plasmas, a separation of timescales between turbulence and transport makes a single direct simulation of both processes computationally expensive. We present the first demonstration of a multiple-timescale method coupling global gyrokinetic simulations with a transport solver to calculate the self-consistent, steady-state temperature profile. Initial results are highly encouraging, with the coupling method appearing robust to the difficult problem of turbulent fluctuations. The method holds potential for integrating first-principles turbulence simulations into whole-device models and advancing the understanding of global plasma behavior. Work supported by US DOE under Contract DE-AC52-07NA27344 and the Exascale Computing Project (17-SC-20-SC).

Study on numerical simulation of asymmetric structure aluminum profile extrusion based on ALE method

NASA Astrophysics Data System (ADS)

Chen, Kun; Qu, Yuan; Ding, Siyi; Liu, Changhui; Yang, Fuyong

2018-05-01

Using the HyperXtrude module based on the Arbitrary Lagrangian-Eulerian (ALE) finite element method, the paper simulates the steady extrusion process of the asymmetric structure aluminum die successfully. A verification experiment is carried out to verify the simulation results. Having obtained and analyzed the stress-strain field, temperature field and extruded velocity of the metal, it confirms that the simulation prediction results and the experimental schemes are consistent. The scheme of the die correction and optimization are discussed at last. By adjusting the bearing length and core thickness, adopting the structure of feeder plate protection, short shunt bridge in the upper die and three-level bonding container in the lower die to control the metal flowing, the qualified aluminum profile can be obtained.

2HOT: An Improved Parallel Hashed Oct-Tree N-Body Algorithm for Cosmological Simulation

DOE PAGES

Warren, Michael S.

2014-01-01

We report on improvements made over the past two decades to our adaptive treecode N-body method (HOT). A mathematical and computational approach to the cosmological N-body problem is described, with performance and scalability measured up to 256k (2 18 ) processors. We present error analysis and scientific application results from a series of more than ten 69 billion (4096 3 ) particle cosmological simulations, accounting for 4×10 20 floating point operations. These results include the first simulations using the new constraints on the standard model of cosmology from the Planck satellite. Our simulations set a new standard for accuracy andmore » scientific throughput, while meeting or exceeding the computational efficiency of the latest generation of hybrid TreePM N-body methods.« less

Improvements of the two-dimensional FDTD method for the simulation of normal- and superconducting planar waveguides using time series analysis

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

Hofschen, S.; Wolff, I.

1996-08-01

Time-domain simulation results of two-dimensional (2-D) planar waveguide finite-difference time-domain (FDTD) analysis are normally analyzed using Fourier transform. The introduced method of time series analysis to extract propagation and attenuation constants reduces the desired computation time drastically. Additionally, a nonequidistant discretization together with an adequate excitation technique is used to reduce the number of spatial grid points. Therefore, it is possible to reduce the number of spatial grid points. Therefore, it is possible to simulate normal- and superconducting planar waveguide structures with very thin conductors and small dimensions, as they are used in MMIC technology. The simulation results are comparedmore » with measurements and show good agreement.« less

Ion velocity distribution functions in argon and helium discharges: detailed comparison of numerical simulation results and experimental data

NASA Astrophysics Data System (ADS)

Wang, Huihui; Sukhomlinov, Vladimir S.; Kaganovich, Igor D.; Mustafaev, Alexander S.

2017-02-01

Using the Monte Carlo collision method, we have performed simulations of ion velocity distribution functions (IVDF) taking into account both elastic collisions and charge exchange collisions of ions with atoms in uniform electric fields for argon and helium background gases. The simulation results are verified by comparison with the experiment data of the ion mobilities and the ion transverse diffusion coefficients in argon and helium. The recently published experimental data for the first seven coefficients of the Legendre polynomial expansion of the ion energy and angular distribution functions are used to validate simulation results for IVDF. Good agreement between measured and simulated IVDFs shows that the developed simulation model can be used for accurate calculations of IVDFs.

Method for simulating discontinuous physical systems

DOEpatents

Baty, Roy S.; Vaughn, Mark R.

2001-01-01

The mathematical foundations of conventional numerical simulation of physical systems provide no consistent description of the behavior of such systems when subjected to discontinuous physical influences. As a result, the numerical simulation of such problems requires ad hoc encoding of specific experimental results in order to address the behavior of such discontinuous physical systems. In the present invention, these foundations are replaced by a new combination of generalized function theory and nonstandard analysis. The result is a class of new approaches to the numerical simulation of physical systems which allows the accurate and well-behaved simulation of discontinuous and other difficult physical systems, as well as simpler physical systems. Applications of this new class of numerical simulation techniques to process control, robotics, and apparatus design are outlined.

Application of advanced sampling and analysis methods to predict the structure of adsorbed protein on a material surface

PubMed Central

Abramyan, Tigran M.; Hyde-Volpe, David L.; Stuart, Steven J.; Latour, Robert A.

2017-01-01

The use of standard molecular dynamics simulation methods to predict the interactions of a protein with a material surface have the inherent limitations of lacking the ability to determine the most likely conformations and orientations of the adsorbed protein on the surface and to determine the level of convergence attained by the simulation. In addition, standard mixing rules are typically applied to combine the nonbonded force field parameters of the solution and solid phases the system to represent interfacial behavior without validation. As a means to circumvent these problems, the authors demonstrate the application of an efficient advanced sampling method (TIGER2A) for the simulation of the adsorption of hen egg-white lysozyme on a crystalline (110) high-density polyethylene surface plane. Simulations are conducted to generate a Boltzmann-weighted ensemble of sampled states using force field parameters that were validated to represent interfacial behavior for this system. The resulting ensembles of sampled states were then analyzed using an in-house-developed cluster analysis method to predict the most probable orientations and conformations of the protein on the surface based on the amount of sampling performed, from which free energy differences between the adsorbed states were able to be calculated. In addition, by conducting two independent sets of TIGER2A simulations combined with cluster analyses, the authors demonstrate a method to estimate the degree of convergence achieved for a given amount of sampling. The results from these simulations demonstrate that these methods enable the most probable orientations and conformations of an adsorbed protein to be predicted and that the use of our validated interfacial force field parameter set provides closer agreement to available experimental results compared to using standard CHARMM force field parameterization to represent molecular behavior at the interface. PMID:28514864

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

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

PubMed

Beigi, Manije; Afarande, Fatemeh; Ghiasi, Hosein

2016-01-01

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

Numerical simulation of pseudoelastic shape memory alloys using the large time increment method

NASA Astrophysics Data System (ADS)

Gu, Xiaojun; Zhang, Weihong; Zaki, Wael; Moumni, Ziad

2017-04-01

The paper presents a numerical implementation of the large time increment (LATIN) method for the simulation of shape memory alloys (SMAs) in the pseudoelastic range. The method was initially proposed as an alternative to the conventional incremental approach for the integration of nonlinear constitutive models. It is adapted here for the simulation of pseudoelastic SMA behavior using the Zaki-Moumni model and is shown to be especially useful in situations where the phase transformation process presents little or lack of hardening. In these situations, a slight stress variation in a load increment can result in large variations of strain and local state variables, which may lead to difficulties in numerical convergence. In contrast to the conventional incremental method, the LATIN method solve the global equilibrium and local consistency conditions sequentially for the entire loading path. The achieved solution must satisfy the conditions of static and kinematic admissibility and consistency simultaneously after several iterations. 3D numerical implementation is accomplished using an implicit algorithm and is then used for finite element simulation using the software Abaqus. Computational tests demonstrate the ability of this approach to simulate SMAs presenting flat phase transformation plateaus and subjected to complex loading cases, such as the quasi-static behavior of a stent structure. Some numerical results are contrasted to those obtained using step-by-step incremental integration.

New method of processing heat treatment experiments with numerical simulation support

NASA Astrophysics Data System (ADS)

Kik, T.; Moravec, J.; Novakova, I.

2017-08-01

In this work, benefits of combining modern software for numerical simulations of welding processes with laboratory research was described. Proposed new method of processing heat treatment experiments leading to obtaining relevant input data for numerical simulations of heat treatment of large parts was presented. It is now possible, by using experiments on small tested samples, to simulate cooling conditions comparable with cooling of bigger parts. Results from this method of testing makes current boundary conditions during real cooling process more accurate, but also can be used for improvement of software databases and optimization of a computational models. The point is to precise the computation of temperature fields for large scale hardening parts based on new method of temperature dependence determination of the heat transfer coefficient into hardening media for the particular material, defined maximal thickness of processed part and cooling conditions. In the paper we will also present an example of the comparison standard and modified (according to newly suggested methodology) heat transfer coefficient data’s and theirs influence on the simulation results. It shows how even the small changes influence mainly on distribution of temperature, metallurgical phases, hardness and stresses distribution. By this experiment it is also possible to obtain not only input data and data enabling optimization of computational model but at the same time also verification data. The greatest advantage of described method is independence of used cooling media type.

Effect of two sweating simulation methods on clothing evaporative resistance in a so-called isothermal condition.

PubMed

Lu, Yehu; Wang, Faming; Peng, Hui

2016-07-01

The effect of sweating simulation methods on clothing evaporative resistance was investigated in a so-called isothermal condition (T manikin  = T a  = T r ). Two sweating simulation methods, namely, the pre-wetted fabric "skin" (PW) and the water supplied sweating (WS), were applied to determine clothing evaporative resistance on a "Newton" thermal manikin. Results indicated that the clothing evaporative resistance determined by the WS method was significantly lower than that measured by the PW method. In addition, the evaporative resistances measured by the two methods were correlated and exhibited a linear relationship. Validation experiments demonstrated that the empirical regression equation showed highly acceptable estimations. The study contributes to improving the accuracy of measurements of clothing evaporative resistance by means of a sweating manikin.

Combination of intensity-based image registration with 3D simulation in radiation therapy.

PubMed

Li, Pan; Malsch, Urban; Bendl, Rolf

2008-09-07

Modern techniques of radiotherapy like intensity modulated radiation therapy (IMRT) make it possible to deliver high dose to tumors of different irregular shapes at the same time sparing surrounding healthy tissue. However, internal tumor motion makes precise calculation of the delivered dose distribution challenging. This makes analysis of tumor motion necessary. One way to describe target motion is using image registration. Many registration methods have already been developed previously. However, most of them belong either to geometric approaches or to intensity approaches. Methods which take account of anatomical information and results of intensity matching can greatly improve the results of image registration. Based on this idea, a combined method of image registration followed by 3D modeling and simulation was introduced in this project. Experiments were carried out for five patients 4DCT lung datasets. In the 3D simulation, models obtained from images of end-exhalation were deformed to the state of end-inhalation. Diaphragm motions were around -25 mm in the cranial-caudal (CC) direction. To verify the quality of our new method, displacements of landmarks were calculated and compared with measurements in the CT images. Improvement of accuracy after simulations has been shown compared to the results obtained only by intensity-based image registration. The average improvement was 0.97 mm. The average Euclidean error of the combined method was around 3.77 mm. Unrealistic motions such as curl-shaped deformations in the results of image registration were corrected. The combined method required less than 30 min. Our method provides information about the deformation of the target volume, which we need for dose optimization and target definition in our planning system.

Stability and accuracy of 3D neutron transport simulations using the 2D/1D method in MPACT

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

Collins, Benjamin, E-mail: collinsbs@ornl.gov; Stimpson, Shane, E-mail: stimpsonsg@ornl.gov; Kelley, Blake W., E-mail: kelleybl@umich.edu

2016-12-01

A consistent “2D/1D” neutron transport method is derived from the 3D Boltzmann transport equation, to calculate fuel-pin-resolved neutron fluxes for realistic full-core Pressurized Water Reactor (PWR) problems. The 2D/1D method employs the Method of Characteristics to discretize the radial variables and a lower order transport solution to discretize the axial variable. This paper describes the theory of the 2D/1D method and its implementation in the MPACT code, which has become the whole-core deterministic neutron transport solver for the Consortium for Advanced Simulations of Light Water Reactors (CASL) core simulator VERA-CS. Several applications have been performed on both leadership-class and industry-classmore » computing clusters. Results are presented for whole-core solutions of the Watts Bar Nuclear Power Station Unit 1 and compared to both continuous-energy Monte Carlo results and plant data.« less

Stability and accuracy of 3D neutron transport simulations using the 2D/1D method in MPACT

DOE PAGES

Collins, Benjamin; Stimpson, Shane; Kelley, Blake W.; ...

2016-08-25

We derived a consistent “2D/1D” neutron transport method from the 3D Boltzmann transport equation, to calculate fuel-pin-resolved neutron fluxes for realistic full-core Pressurized Water Reactor (PWR) problems. The 2D/1D method employs the Method of Characteristics to discretize the radial variables and a lower order transport solution to discretize the axial variable. Our paper describes the theory of the 2D/1D method and its implementation in the MPACT code, which has become the whole-core deterministic neutron transport solver for the Consortium for Advanced Simulations of Light Water Reactors (CASL) core simulator VERA-CS. We also performed several applications on both leadership-class and industry-classmore » computing clusters. Results are presented for whole-core solutions of the Watts Bar Nuclear Power Station Unit 1 and compared to both continuous-energy Monte Carlo results and plant data.« less

An IMU-to-Body Alignment Method Applied to Human Gait Analysis.

PubMed

Vargas-Valencia, Laura Susana; Elias, Arlindo; Rocon, Eduardo; Bastos-Filho, Teodiano; Frizera, Anselmo

2016-12-10

This paper presents a novel calibration procedure as a simple, yet powerful, method to place and align inertial sensors with body segments. The calibration can be easily replicated without the need of any additional tools. The proposed method is validated in three different applications: a computer mathematical simulation; a simplified joint composed of two semi-spheres interconnected by a universal goniometer; and a real gait test with five able-bodied subjects. Simulation results demonstrate that, after the calibration method is applied, the joint angles are correctly measured independently of previous sensor placement on the joint, thus validating the proposed procedure. In the cases of a simplified joint and a real gait test with human volunteers, the method also performs correctly, although secondary plane errors appear when compared with the simulation results. We believe that such errors are caused by limitations of the current inertial measurement unit (IMU) technology and fusion algorithms. In conclusion, the presented calibration procedure is an interesting option to solve the alignment problem when using IMUs for gait analysis.

Gas chromatographic simulated distillation-mass spectrometry for the determination of the boiling point distributions of crude oils

PubMed

Roussis; Fitzgerald

2000-04-01

The coupling of gas chromatographic simulated distillation with mass spectrometry for the determination of the distillation profiles of crude oils is reported. The method provides the boiling point distributions of both weight and volume percent amounts. The weight percent distribution is obtained from the measured total ion current signal. The total ion current signal is converted to weight percent amount by calibration with a reference crude oil of a known distillation profile. Knowledge of the chemical composition of the crude oil across the boiling range permits the determination of the volume percent distribution. The long-term repeatability is equivalent to or better than the short-term repeatability of the currently available American Society for Testing and Materials (ASTM) gas chromatographic method for simulated distillation. Results obtained by the mass spectrometric method are in very good agreement with results obtained by conventional methods of physical distillation. The compositional information supplied by the method can be used to extensively characterize crude oils.

A stochastic vortex structure method for interacting particles in turbulent shear flows

NASA Astrophysics Data System (ADS)

Dizaji, Farzad F.; Marshall, Jeffrey S.; Grant, John R.

2018-01-01

In a recent study, we have proposed a new synthetic turbulence method based on stochastic vortex structures (SVSs), and we have demonstrated that this method can accurately predict particle transport, collision, and agglomeration in homogeneous, isotropic turbulence in comparison to direct numerical simulation results. The current paper extends the SVS method to non-homogeneous, anisotropic turbulence. The key element of this extension is a new inversion procedure, by which the vortex initial orientation can be set so as to generate a prescribed Reynolds stress field. After validating this inversion procedure for simple problems, we apply the SVS method to the problem of interacting particle transport by a turbulent planar jet. Measures of the turbulent flow and of particle dispersion, clustering, and collision obtained by the new SVS simulations are shown to compare well with direct numerical simulation results. The influence of different numerical parameters, such as number of vortices and vortex lifetime, on the accuracy of the SVS predictions is also examined.

Finite element simulation of cutting grey iron HT250 by self-prepared Si3N4 ceramic insert

NASA Astrophysics Data System (ADS)

Wang, Bo; Wang, Li; Zhang, Enguang

2017-04-01

The finite element method has been able to simulate and solve practical machining problems, achieve the required accuracy and the highly reliability. In this paper, the simulation models based on the material properties of the self-prepared Si3N4 insert and HT250 were created. Using these models, the results of cutting force, cutting temperature and tool wear rate were obtained, and tool wear mode was predicted after cutting simulation. These approaches may develop as the new method for testing new cutting-tool materials, shortening development cycle and reducing the cost.

Simulation of Foam Divot Weight on External Tank Utilizing Least Squares and Neural Network Methods

NASA Technical Reports Server (NTRS)

Chamis, Christos C.; Coroneos, Rula M.

2007-01-01

Simulation of divot weight in the insulating foam, associated with the external tank of the U.S. space shuttle, has been evaluated using least squares and neural network concepts. The simulation required models based on fundamental considerations that can be used to predict under what conditions voids form, the size of the voids, and subsequent divot ejection mechanisms. The quadratic neural networks were found to be satisfactory for the simulation of foam divot weight in various tests associated with the external tank. Both linear least squares method and the nonlinear neural network predicted identical results.

Automatic insertion of simulated microcalcification clusters in a software breast phantom

NASA Astrophysics Data System (ADS)

Shankla, Varsha; Pokrajac, David D.; Weinstein, Susan P.; DeLeo, Michael; Tuite, Catherine; Roth, Robyn; Conant, Emily F.; Maidment, Andrew D.; Bakic, Predrag R.

2014-03-01

An automated method has been developed to insert realistic clusters of simulated microcalcifications (MCs) into computer models of breast anatomy. This algorithm has been developed as part of a virtual clinical trial (VCT) software pipeline, which includes the simulation of breast anatomy, mechanical compression, image acquisition, image processing, display and interpretation. An automated insertion method has value in VCTs involving large numbers of images. The insertion method was designed to support various insertion placement strategies, governed by probability distribution functions (pdf). The pdf can be predicated on histological or biological models of tumor growth, or estimated from the locations of actual calcification clusters. To validate the automated insertion method, a 2-AFC observer study was designed to compare two placement strategies, undirected and directed. The undirected strategy could place a MC cluster anywhere within the phantom volume. The directed strategy placed MC clusters within fibroglandular tissue on the assumption that calcifications originate from epithelial breast tissue. Three radiologists were asked to select between two simulated phantom images, one from each placement strategy. Furthermore, questions were posed to probe the rationale behind the observer's selection. The radiologists found the resulting cluster placement to be realistic in 92% of cases, validating the automated insertion method. There was a significant preference for the cluster to be positioned on a background of adipose or mixed adipose/fibroglandular tissues. Based upon these results, this automated lesion placement method will be included in our VCT simulation pipeline.

Thin film growth by 3D multi-particle diffusion limited aggregation model: Anomalous roughening and fractal analysis

NASA Astrophysics Data System (ADS)

Nasehnejad, Maryam; Nabiyouni, G.; Gholipour Shahraki, Mehran

2018-03-01

In this study a 3D multi-particle diffusion limited aggregation method is employed to simulate growth of rough surfaces with fractal behavior in electrodeposition process. A deposition model is used in which the radial motion of the particles with probability P, competes with random motions with probability 1 - P. Thin films growth is simulated for different values of probability P (related to the electric field) and thickness of the layer(related to the number of deposited particles). The influence of these parameters on morphology, kinetic of roughening and the fractal dimension of the simulated surfaces has been investigated. The results show that the surface roughness increases with increasing the deposition time and scaling exponents exhibit a complex behavior which is called as anomalous scaling. It seems that in electrodeposition process, radial motion of the particles toward the growing seeds may be an important mechanism leading to anomalous scaling. The results also indicate that the larger values of probability P, results in smoother topography with more densely packed structure. We have suggested a dynamic scaling ansatz for interface width has a function of deposition time, scan length and probability. Two different methods are employed to evaluate the fractal dimension of the simulated surfaces which are "cube counting" and "roughness" methods. The results of both methods show that by increasing the probability P or decreasing the deposition time, the fractal dimension of the simulated surfaces is increased. All gained values for fractal dimensions are close to 2.5 in the diffusion limited aggregation model.

Efficient simulation of intensity profile of light through subpixel-matched lenticular lens array for two- and four-view auto-stereoscopic liquid-crystal display.

PubMed

Chang, Yia-Chung; Tang, Li-Chuan; Yin, Chun-Yi

2013-01-01

Both an analytical formula and an efficient numerical method for simulation of the accumulated intensity profile of light that is refracted through a lenticular lens array placed on top of a liquid-crystal display (LCD) are presented. The influence due to light refracted through adjacent lens is examined in the two-view and four-view systems. Our simulation results are in good agreement with those obtained by a piece of commercial software, ASAP, but our method is much more efficient. This proposed method allows one to adjust the design parameters and carry out simulation for the performance of a subpixel-matched auto-stereoscopic LCD more efficiently and easily.

Predicting Flory-Huggins χ from Simulations

NASA Astrophysics Data System (ADS)

Zhang, Wenlin; Gomez, Enrique D.; Milner, Scott T.

2017-07-01

We introduce a method, based on a novel thermodynamic integration scheme, to extract the Flory-Huggins χ parameter as small as 10-3k T for polymer blends from molecular dynamics (MD) simulations. We obtain χ for the archetypical coarse-grained model of nonpolar polymer blends: flexible bead-spring chains with different Lennard-Jones interactions between A and B monomers. Using these χ values and a lattice version of self-consistent field theory (SCFT), we predict the shape of planar interfaces for phase-separated binary blends. Our SCFT results agree with MD simulations, validating both the predicted χ values and our thermodynamic integration method. Combined with atomistic simulations, our method can be applied to predict χ for new polymers from their chemical structures.

Simulation of unsteady flows by the DSMC macroscopic chemistry method

NASA Astrophysics Data System (ADS)

Goldsworthy, Mark; Macrossan, Michael; Abdel-jawad, Madhat

2009-03-01

In the Direct Simulation Monte-Carlo (DSMC) method, a combination of statistical and deterministic procedures applied to a finite number of 'simulator' particles are used to model rarefied gas-kinetic processes. In the macroscopic chemistry method (MCM) for DSMC, chemical reactions are decoupled from the specific particle pairs selected for collisions. Information from all of the particles within a cell, not just those selected for collisions, is used to determine a reaction rate coefficient for that cell. Unlike collision-based methods, MCM can be used with any viscosity or non-reacting collision models and any non-reacting energy exchange models. It can be used to implement any reaction rate formulations, whether these be from experimental or theoretical studies. MCM has been previously validated for steady flow DSMC simulations. Here we show how MCM can be used to model chemical kinetics in DSMC simulations of unsteady flow. Results are compared with a collision-based chemistry procedure for two binary reactions in a 1-D unsteady shock-expansion tube simulation. Close agreement is demonstrated between the two methods for instantaneous, ensemble-averaged profiles of temperature, density and species mole fractions, as well as for the accumulated number of net reactions per cell.

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.

The study of combining Latin Hypercube Sampling method and LU decomposition method (LULHS method) for constructing spatial random field

NASA Astrophysics Data System (ADS)

WANG, P. T.

2015-12-01

Groundwater modeling requires to assign hydrogeological properties to every numerical grid. Due to the lack of detailed information and the inherent spatial heterogeneity, geological properties can be treated as random variables. Hydrogeological property is assumed to be a multivariate distribution with spatial correlations. By sampling random numbers from a given statistical distribution and assigning a value to each grid, a random field for modeling can be completed. Therefore, statistics sampling plays an important role in the efficiency of modeling procedure. Latin Hypercube Sampling (LHS) is a stratified random sampling procedure that provides an efficient way to sample variables from their multivariate distributions. This study combines the the stratified random procedure from LHS and the simulation by using LU decomposition to form LULHS. Both conditional and unconditional simulations of LULHS were develpoed. The simulation efficiency and spatial correlation of LULHS are compared to the other three different simulation methods. The results show that for the conditional simulation and unconditional simulation, LULHS method is more efficient in terms of computational effort. Less realizations are required to achieve the required statistical accuracy and spatial correlation.

Fast Learning for Immersive Engagement in Energy Simulations

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

Bush, Brian W; Bugbee, Bruce; Gruchalla, Kenny M

The fast computation which is critical for immersive engagement with and learning from energy simulations would be furthered by developing a general method for creating rapidly computed simplified versions of NREL's computation-intensive energy simulations. Created using machine learning techniques, these 'reduced form' simulations can provide statistically sound estimates of the results of the full simulations at a fraction of the computational cost with response times - typically less than one minute of wall-clock time - suitable for real-time human-in-the-loop design and analysis. Additionally, uncertainty quantification techniques can document the accuracy of the approximate models and their domain of validity. Approximationmore » methods are applicable to a wide range of computational models, including supply-chain models, electric power grid simulations, and building models. These reduced-form representations cannot replace or re-implement existing simulations, but instead supplement them by enabling rapid scenario design and quality assurance for large sets of simulations. We present an overview of the framework and methods we have implemented for developing these reduced-form representations.« less

Discrete Particle Method for Simulating Hypervelocity Impact Phenomena.

PubMed

Watson, Erkai; Steinhauser, Martin O

2017-04-02

In this paper, we introduce a computational model for the simulation of hypervelocity impact (HVI) phenomena which is based on the Discrete Element Method (DEM). Our paper constitutes the first application of DEM to the modeling and simulating of impact events for velocities beyond 5 kms -1 . We present here the results of a systematic numerical study on HVI of solids. For modeling the solids, we use discrete spherical particles that interact with each other via potentials. In our numerical investigations we are particularly interested in the dynamics of material fragmentation upon impact. We model a typical HVI experiment configuration where a sphere strikes a thin plate and investigate the properties of the resulting debris cloud. We provide a quantitative computational analysis of the resulting debris cloud caused by impact and a comprehensive parameter study by varying key parameters of our model. We compare our findings from the simulations with recent HVI experiments performed at our institute. Our findings are that the DEM method leads to very stable, energy-conserving simulations of HVI scenarios that map the experimental setup where a sphere strikes a thin plate at hypervelocity speed. Our chosen interaction model works particularly well in the velocity range where the local stresses caused by impact shock waves markedly exceed the ultimate material strength.

Discrete Particle Method for Simulating Hypervelocity Impact Phenomena

PubMed Central

Watson, Erkai; Steinhauser, Martin O.

2017-01-01

In this paper, we introduce a computational model for the simulation of hypervelocity impact (HVI) phenomena which is based on the Discrete Element Method (DEM). Our paper constitutes the first application of DEM to the modeling and simulating of impact events for velocities beyond 5 kms−1. We present here the results of a systematic numerical study on HVI of solids. For modeling the solids, we use discrete spherical particles that interact with each other via potentials. In our numerical investigations we are particularly interested in the dynamics of material fragmentation upon impact. We model a typical HVI experiment configuration where a sphere strikes a thin plate and investigate the properties of the resulting debris cloud. We provide a quantitative computational analysis of the resulting debris cloud caused by impact and a comprehensive parameter study by varying key parameters of our model. We compare our findings from the simulations with recent HVI experiments performed at our institute. Our findings are that the DEM method leads to very stable, energy–conserving simulations of HVI scenarios that map the experimental setup where a sphere strikes a thin plate at hypervelocity speed. Our chosen interaction model works particularly well in the velocity range where the local stresses caused by impact shock waves markedly exceed the ultimate material strength. PMID:28772739

Nursing students' perceptions of high- and low-fidelity simulation used as learning methods.

PubMed

Tosterud, Randi; Hedelin, Birgitta; Hall-Lord, Marie Louise

2013-07-01

Due to the increasing focus on simulation used in nursing education, there is a need to examine how the scenarios and different simulation methods used are perceived by students. The aim of this study was to examine nursing students' perceptions of scenarios played out in different simulation methods, and whether their educational level influenced their perception. The study had a quantitative, evaluative and comparative design. The sample consisted of baccalaureate nursing students (n = 86) within various educational levels. The students were randomly divided into groups. They solved a patient case adapted to their educational level by using a high-fidelity patient simulator, a static mannequin or a paper/pencil case study. Data were collected by three instruments developed by the National League for Nursing. The results showed that the nursing students reported satisfaction with the implementation of the scenarios regardless of the simulation methods used. The findings indicated that the students who used the paper/pencil case study were the most satisfied. Moreover, educational level did not seem to influence their perceptions. Independent of educational level, the findings indicated that simulation with various degrees of fidelity could be used in nursing education. There is a need for further research to examine more closely the rationale behind the students' perception of the simulation methods. Copyright © 2013 Elsevier Ltd. All rights reserved.

A synthetic method for atmospheric diffusion simulation and environmental impact assessment of accidental pollution in the chemical industry in a WEBGIS context.

PubMed

Ni, Haochen; Rui, Yikang; Wang, Jiechen; Cheng, Liang

2014-09-05

The chemical industry poses a potential security risk to factory personnel and neighboring residents. In order to mitigate prospective damage, a synthetic method must be developed for an emergency response. With the development of environmental numeric simulation models, model integration methods, and modern information technology, many Decision Support Systems (DSSs) have been established. However, existing systems still have limitations, in terms of synthetic simulation and network interoperation. In order to resolve these limitations, the matured simulation model for chemical accidents was integrated into the WEB Geographic Information System (WEBGIS) platform. The complete workflow of the emergency response, including raw data (meteorology information, and accident information) management, numeric simulation of different kinds of accidents, environmental impact assessments, and representation of the simulation results were achieved. This allowed comprehensive and real-time simulation of acute accidents in the chemical industry. The main contribution of this paper is that an organizational mechanism of the model set, based on the accident type and pollutant substance; a scheduling mechanism for the parallel processing of multi-accident-type, multi-accident-substance, and multi-simulation-model; and finally a presentation method for scalar and vector data on the web browser on the integration of a WEB Geographic Information System (WEBGIS) platform. The outcomes demonstrated that this method could provide effective support for deciding emergency responses of acute chemical accidents.

Faster protein folding using enhanced conformational sampling of molecular dynamics simulation.

PubMed

Kamberaj, Hiqmet

2018-05-01

In this study, we applied swarm particle-like molecular dynamics (SPMD) approach to enhance conformational sampling of replica exchange simulations. In particular, the approach showed significant improvement in sampling efficiency of conformational phase space when combined with replica exchange method (REM) in computer simulation of peptide/protein folding. First we introduce the augmented dynamical system of equations, and demonstrate the stability of the algorithm. Then, we illustrate the approach by using different fully atomistic and coarse-grained model systems, comparing them with the standard replica exchange method. In addition, we applied SPMD simulation to calculate the time correlation functions of the transitions in a two dimensional surface to demonstrate the enhancement of transition path sampling. Our results showed that folded structure can be obtained in a shorter simulation time using the new method when compared with non-augmented dynamical system. Typically, in less than 0.5 ns using replica exchange runs assuming that native folded structure is known and within simulation time scale of 40 ns in the case of blind structure prediction. Furthermore, the root mean square deviations from the reference structures were less than 2Å. To demonstrate the performance of new method, we also implemented three simulation protocols using CHARMM software. Comparisons are also performed with standard targeted molecular dynamics simulation method. Copyright © 2018 Elsevier Inc. All rights reserved.

A Synthetic Method for Atmospheric Diffusion Simulation and Environmental Impact Assessment of Accidental Pollution in the Chemical Industry in a WEBGIS Context

PubMed Central

Ni, Haochen; Rui, Yikang; Wang, Jiechen; Cheng, Liang

2014-01-01

The chemical industry poses a potential security risk to factory personnel and neighboring residents. In order to mitigate prospective damage, a synthetic method must be developed for an emergency response. With the development of environmental numeric simulation models, model integration methods, and modern information technology, many Decision Support Systems (DSSs) have been established. However, existing systems still have limitations, in terms of synthetic simulation and network interoperation. In order to resolve these limitations, the matured simulation model for chemical accidents was integrated into the WEB Geographic Information System (WEBGIS) platform. The complete workflow of the emergency response, including raw data (meteorology information, and accident information) management, numeric simulation of different kinds of accidents, environmental impact assessments, and representation of the simulation results were achieved. This allowed comprehensive and real-time simulation of acute accidents in the chemical industry. The main contribution of this paper is that an organizational mechanism of the model set, based on the accident type and pollutant substance; a scheduling mechanism for the parallel processing of multi-accident-type, multi-accident-substance, and multi-simulation-model; and finally a presentation method for scalar and vector data on the web browser on the integration of a WEB Geographic Information System (WEBGIS) platform. The outcomes demonstrated that this method could provide effective support for deciding emergency responses of acute chemical accidents. PMID:25198686

The effect of tandem-ovoid titanium applicator on points A, B, bladder, and rectum doses in gynecological brachytherapy using 192Ir

PubMed Central

Sadeghi, Mohammad Hosein; Mehdizadeh, Amir; Faghihi, Reza; Moharramzadeh, Vahed; Meigooni, Ali Soleimani

2018-01-01

Purpose The dosimetry procedure by simple superposition accounts only for the self-shielding of the source and does not take into account the attenuation of photons by the applicators. The purpose of this investigation is an estimation of the effects of the tandem and ovoid applicator on dose distribution inside the phantom by MCNP5 Monte Carlo simulations. Material and methods In this study, the superposition method is used for obtaining the dose distribution in the phantom without using the applicator for a typical gynecological brachytherapy (superposition-1). Then, the sources are simulated inside the tandem and ovoid applicator to identify the effect of applicator attenuation (superposition-2), and the dose at points A, B, bladder, and rectum were compared with the results of superposition. The exact dwell positions, times of the source, and positions of the dosimetry points were determined in images of a patient and treatment data of an adult woman patient from a cancer center. The MCNP5 Monte Carlo (MC) code was used for simulation of the phantoms, applicators, and the sources. Results The results of this study showed no significant differences between the results of superposition method and the MC simulations for different dosimetry points. The difference in all important dosimetry points was found to be less than 5%. Conclusions According to the results, applicator attenuation has no significant effect on the calculated points dose, the superposition method, adding the dose of each source obtained by the MC simulation, can estimate the dose to points A, B, bladder, and rectum with good accuracy. PMID:29619061

Optimal Spatial Design of Capacity and Quantity of Rainwater Catchment Systems for Urban Flood Mitigation

NASA Astrophysics Data System (ADS)

Huang, C.; Hsu, N.

2013-12-01

This study imports Low-Impact Development (LID) technology of rainwater catchment systems into a Storm-Water runoff Management Model (SWMM) to design the spatial capacity and quantity of rain barrel for urban flood mitigation. This study proposes a simulation-optimization model for effectively searching the optimal design. In simulation method, we design a series of regular spatial distributions of capacity and quantity of rainwater catchment facilities, and thus the reduced flooding circumstances using a variety of design forms could be simulated by SWMM. Moreover, we further calculate the net benefit that is equal to subtract facility cost from decreasing inundation loss and the best solution of simulation method would be the initial searching solution of the optimization model. In optimizing method, first we apply the outcome of simulation method and Back-Propagation Neural Network (BPNN) for developing a water level simulation model of urban drainage system in order to replace SWMM which the operating is based on a graphical user interface and is hard to combine with optimization model and method. After that we embed the BPNN-based simulation model into the developed optimization model which the objective function is minimizing the negative net benefit. Finally, we establish a tabu search-based algorithm to optimize the planning solution. This study applies the developed method in Zhonghe Dist., Taiwan. Results showed that application of tabu search and BPNN-based simulation model into the optimization model not only can find better solutions than simulation method in 12.75%, but also can resolve the limitations of previous studies. Furthermore, the optimized spatial rain barrel design can reduce 72% of inundation loss according to historical flood events.

Evaluating performance of risk identification methods through a large-scale simulation of observational data.

PubMed

Ryan, Patrick B; Schuemie, Martijn J

2013-10-01

There has been only limited evaluation of statistical methods for identifying safety risks of drug exposure in observational healthcare data. Simulations can support empirical evaluation, but have not been shown to adequately model the real-world phenomena that challenge observational analyses. To design and evaluate a probabilistic framework (OSIM2) for generating simulated observational healthcare data, and to use this data for evaluating the performance of methods in identifying associations between drug exposure and health outcomes of interest. Seven observational designs, including case-control, cohort, self-controlled case series, and self-controlled cohort design were applied to 399 drug-outcome scenarios in 6 simulated datasets with no effect and injected relative risks of 1.25, 1.5, 2, 4, and 10, respectively. Longitudinal data for 10 million simulated patients were generated using a model derived from an administrative claims database, with associated demographics, periods of drug exposure derived from pharmacy dispensings, and medical conditions derived from diagnoses on medical claims. Simulation validation was performed through descriptive comparison with real source data. Method performance was evaluated using Area Under ROC Curve (AUC), bias, and mean squared error. OSIM2 replicates prevalence and types of confounding observed in real claims data. When simulated data are injected with relative risks (RR) ≥ 2, all designs have good predictive accuracy (AUC > 0.90), but when RR < 2, no methods achieve 100 % predictions. Each method exhibits a different bias profile, which changes with the effect size. OSIM2 can support methodological research. Results from simulation suggest method operating characteristics are far from nominal properties.

A clustering method of Chinese medicine prescriptions based on modified firefly algorithm.

PubMed

Yuan, Feng; Liu, Hong; Chen, Shou-Qiang; Xu, Liang

2016-12-01

This paper is aimed to study the clustering method for Chinese medicine (CM) medical cases. The traditional K-means clustering algorithm had shortcomings such as dependence of results on the selection of initial value, trapping in local optimum when processing prescriptions form CM medical cases. Therefore, a new clustering method based on the collaboration of firefly algorithm and simulated annealing algorithm was proposed. This algorithm dynamically determined the iteration of firefly algorithm and simulates sampling of annealing algorithm by fitness changes, and increased the diversity of swarm through expansion of the scope of the sudden jump, thereby effectively avoiding premature problem. The results from confirmatory experiments for CM medical cases suggested that, comparing with traditional K-means clustering algorithms, this method was greatly improved in the individual diversity and the obtained clustering results, the computing results from this method had a certain reference value for cluster analysis on CM prescriptions.

Multi-Dimensional Full Boltzmann-Neutrino-Radiation Hydrodynamic Simulations and Their Detailed Comparisons with Monte-Carlo Methods in Core Collapse Supernovae

NASA Astrophysics Data System (ADS)

Nagakura, H.; Richers, S.; Ott, C. D.; Iwakami, W.; Furusawa, S.; Sumiyoshi, K.; Yamada, S.; Matsufuru, H.; Imakura, A.

2016-10-01

We have developed a 7-dimensional Full Boltzmann-neutrino-radiation-hydrodynamical code and carried out ab-initio axisymmetric CCSNe simulations. I will talk about main results of our simulations and also discuss current ongoing projects.

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.

Instrumental Landing Using Audio Indication

NASA Astrophysics Data System (ADS)

Burlak, E. A.; Nabatchikov, A. M.; Korsun, O. N.

2018-02-01

The paper proposes an audio indication method for presenting to a pilot the information regarding the relative positions of an aircraft in the tasks of precision piloting. The implementation of the method is presented, the use of such parameters of audio signal as loudness, frequency and modulation are discussed. To confirm the operability of the audio indication channel the experiments using modern aircraft simulation facility were carried out. The simulated performed the instrument landing using the proposed audio method to indicate the aircraft deviations in relation to the slide path. The results proved compatible with the simulated instrumental landings using the traditional glidescope pointers. It inspires to develop the method in order to solve other precision piloting tasks.

Comparison of calculation and simulation of evacuation in real buildings

NASA Astrophysics Data System (ADS)

Szénay, Martin; Lopušniak, Martin

2018-03-01

Each building must meet requirements for safe evacuation in order to prevent casualties. Therefore methods for evaluation of evacuation are used when designing buildings. In the paper, calculation methods were tested on three real buildings. The testing used methods of evacuation time calculation pursuant to Slovak standards and evacuation time calculation using the buildingExodus simulation software. If calculation methods have been suitably selected taking into account the nature of evacuation and at the same time if correct values of parameters were entered, we will be able to obtain almost identical times of evacuation in comparison with real results obtained from simulation. The difference can range from 1% to 27%.

Modelling, simulation and verification of the screening process of a swing-bar sieve based on the DEM

NASA Astrophysics Data System (ADS)

Wang, Yang; Yu, Jianqun; Yu, Yajun

2018-05-01

To solve the problems in the DEM simulations of the screening process of a swing-bar sieve, in this paper we propose the real-virtual boundary method to build the geometrical model of the screen deck on a swing-bar sieve. The motion of the swing-bar sieve is modelled by the planer multi-body kinematics. A coupled model of the discrete element method (DEM) with multi-body kinematics (MBK) is presented to simulate the flowing and passing processes of soybean particles on the screen deck. By the comparison of the simulated results with the experimental results of the screening process of the LA-LK laboratory scale swing-bar sieve, the feasibility and validity of the real-virtual boundary method and the coupled DEM-MBK model we proposed in this paper can be verified. This work provides the basis for the optimization design of the swing-bar sieve with circular apertures and complex motion.

Analysis of Plane-Parallel Electron Beam Propagation in Different Media by Numerical Simulation Methods

NASA Astrophysics Data System (ADS)

Miloichikova, I. A.; Bespalov, V. I.; Krasnykh, A. A.; Stuchebrov, S. G.; Cherepennikov, Yu. M.; Dusaev, R. R.

2018-04-01

Simulation by the Monte Carlo method is widely used to calculate the character of ionizing radiation interaction with substance. A wide variety of programs based on the given method allows users to choose the most suitable package for solving computational problems. In turn, it is important to know exactly restrictions of numerical systems to avoid gross errors. Results of estimation of the feasibility of application of the program PCLab (Computer Laboratory, version 9.9) for numerical simulation of the electron energy distribution absorbed in beryllium, aluminum, gold, and water for industrial, research, and clinical beams are presented. The data obtained using programs ITS and Geant4 being the most popular software packages for solving the given problems and the program PCLab are presented in the graphic form. A comparison and an analysis of the results obtained demonstrate the feasibility of application of the program PCLab for simulation of the absorbed energy distribution and dose of electrons in various materials for energies in the range 1-20 MeV.

Eulerian-Lagrangian Simulations of Transonic Flutter Instabilities

NASA Technical Reports Server (NTRS)

Bendiksen, Oddvar O.

1994-01-01

This paper presents an overview of recent applications of Eulerian-Lagrangian computational schemes in simulating transonic flutter instabilities. This approach, the fluid-structure system is treated as a single continuum dynamics problem, by switching from an Eulerian to a Lagrangian formulation at the fluid-structure boundary. This computational approach effectively eliminates the phase integration errors associated with previous methods, where the fluid and structure are integrated sequentially using different schemes. The formulation is based on Hamilton's Principle in mixed coordinates, and both finite volume and finite element discretization schemes are considered. Results from numerical simulations of transonic flutter instabilities are presented for isolated wings, thin panels, and turbomachinery blades. The results suggest that the method is capable of reproducing the energy exchange between the fluid and the structure with significantly less error than existing methods. Localized flutter modes and panel flutter modes involving traveling waves can also be simulated effectively with no a priori knowledge of the type of instability involved.

Modelling Geomechanical Heterogeneity of Rock Masses Using Direct and Indirect Geostatistical Conditional Simulation Methods

NASA Astrophysics Data System (ADS)

Eivazy, Hesameddin; Esmaieli, Kamran; Jean, Raynald

2017-12-01

An accurate characterization and modelling of rock mass geomechanical heterogeneity can lead to more efficient mine planning and design. Using deterministic approaches and random field methods for modelling rock mass heterogeneity is known to be limited in simulating the spatial variation and spatial pattern of the geomechanical properties. Although the applications of geostatistical techniques have demonstrated improvements in modelling the heterogeneity of geomechanical properties, geostatistical estimation methods such as Kriging result in estimates of geomechanical variables that are not fully representative of field observations. This paper reports on the development of 3D models for spatial variability of rock mass geomechanical properties using geostatistical conditional simulation method based on sequential Gaussian simulation. A methodology to simulate the heterogeneity of rock mass quality based on the rock mass rating is proposed and applied to a large open-pit mine in Canada. Using geomechanical core logging data collected from the mine site, a direct and an indirect approach were used to model the spatial variability of rock mass quality. The results of the two modelling approaches were validated against collected field data. The study aims to quantify the risks of pit slope failure and provides a measure of uncertainties in spatial variability of rock mass properties in different areas of the pit.

An approach for accurate simulation of liquid mixing in a T-shaped micromixer.

PubMed

Matsunaga, Takuya; Lee, Ho-Joon; Nishino, Koichi

2013-04-21

In this paper, we propose a new computational method for efficient evaluation of the fluid mixing behaviour in a T-shaped micromixer with a rectangular cross section at high Schmidt number under steady state conditions. Our approach enables a low-cost high-quality simulation based on tracking of fluid particles for convective fluid mixing and posterior solving of a model of the species equation for molecular diffusion. The examined parameter range is Re = 1.33 × 10(-2) to 240 at Sc = 3600. The proposed method is shown to simulate well the mixing quality even in the engulfment regime, where the ordinary grid-based simulation is not able to obtain accurate solutions with affordable mesh sizes due to the numerical diffusion at high Sc. The obtained results agree well with a backward random-walk Monte Carlo simulation, by which the accuracy of the proposed method is verified. For further investigation of the characteristics of the proposed method, the Sc dependency is examined in a wide range of Sc from 10 to 3600 at Re = 200. The study reveals that the model discrepancy error emerges more significantly in the concentration distribution at lower Sc, while the resulting mixing quality is accurate over the entire range.

Detached eddy simulation for turbulent fluid-structure interaction of moving bodies using the constraint-based immersed boundary method

NASA Astrophysics Data System (ADS)

Nangia, Nishant; Bhalla, Amneet P. S.; Griffith, Boyce E.; Patankar, Neelesh A.

2016-11-01

Flows over bodies of industrial importance often contain both an attached boundary layer region near the structure and a region of massively separated flow near its trailing edge. When simulating these flows with turbulence modeling, the Reynolds-averaged Navier-Stokes (RANS) approach is more efficient in the former, whereas large-eddy simulation (LES) is more accurate in the latter. Detached-eddy simulation (DES), based on the Spalart-Allmaras model, is a hybrid method that switches from RANS mode of solution in attached boundary layers to LES in detached flow regions. Simulations of turbulent flows over moving structures on a body-fitted mesh incur an enormous remeshing cost every time step. The constraint-based immersed boundary (cIB) method eliminates this operation by placing the structure on a Cartesian mesh and enforcing a rigidity constraint as an additional forcing in the Navier-Stokes momentum equation. We outline the formulation and development of a parallel DES-cIB method using adaptive mesh refinement. We show preliminary validation results for flows past stationary bodies with both attached and separated boundary layers along with results for turbulent flows past moving bodies. This work is supported by the National Science Foundation Graduate Research Fellowship under Grant No. DGE-1324585.

Simulation of therapeutic electron beam tracking through a non-uniform magnetic field using finite element method

PubMed Central

Tahmasebibirgani, Mohammad Javad; Maskani, Reza; Behrooz, Mohammad Ali; Zabihzadeh, Mansour; Shahbazian, Hojatollah; Fatahiasl, Jafar; Chegeni, Nahid

2017-01-01

Introduction In radiotherapy, megaelectron volt (MeV) electrons are employed for treatment of superficial cancers. Magnetic fields can be used for deflection and deformation of the electron flow. A magnetic field is composed of non-uniform permanent magnets. The primary electrons are not mono-energetic and completely parallel. Calculation of electron beam deflection requires using complex mathematical methods. In this study, a device was made to apply a magnetic field to an electron beam and the path of electrons was simulated in the magnetic field using finite element method. Methods A mini-applicator equipped with two neodymium permanent magnets was designed that enables tuning the distance between magnets. This device was placed in a standard applicator of Varian 2100 CD linear accelerator. The mini-applicator was simulated in CST Studio finite element software. Deflection angle and displacement of the electron beam was calculated after passing through the magnetic field. By determining a 2 to 5cm distance between two poles, various intensities of transverse magnetic field was created. The accelerator head was turned so that the deflected electrons became vertical to the water surface. To measure the displacement of the electron beam, EBT2 GafChromic films were employed. After being exposed, the films were scanned using HP G3010 reflection scanner and their optical density was extracted using programming in MATLAB environment. Displacement of the electron beam was compared with results of simulation after applying the magnetic field. Results Simulation results of the magnetic field showed good agreement with measured values. Maximum deflection angle for a 12 MeV beam was 32.9° and minimum deflection for 15 MeV was 12.1°. Measurement with the film showed precision of simulation in predicting the amount of displacement in the electron beam. Conclusion A magnetic mini-applicator was made and simulated using finite element method. Deflection angle and displacement of electron beam were calculated. With the method used in this study, a good prediction of the path of high-energy electrons was made before they entered the body. PMID:28607652

Method for simulating atmospheric turbulence phase effects for multiple time slices and anisoplanatic conditions.

PubMed

Roggemann, M C; Welsh, B M; Montera, D; Rhoadarmer, T A

1995-07-10

Simulating the effects of atmospheric turbulence on optical imaging systems is an important aspect of understanding the performance of these systems. Simulations are particularly important for understanding the statistics of some adaptive-optics system performance measures, such as the mean and variance of the compensated optical transfer function, and for understanding the statistics of estimators used to reconstruct intensity distributions from turbulence-corrupted image measurements. Current methods of simulating the performance of these systems typically make use of random phase screens placed in the system pupil. Methods exist for making random draws of phase screens that have the correct spatial statistics. However, simulating temporal effects and anisoplanatism requires one or more phase screens at different distances from the aperture, possibly moving with different velocities. We describe and demonstrate a method for creating random draws of phase screens with the correct space-time statistics for a bitrary turbulence and wind-velocity profiles, which can be placed in the telescope pupil in simulations. Results are provided for both the von Kármán and the Kolmogorov turbulence spectra. We also show how to simulate anisoplanatic effects with this technique.

Image based SAR product simulation for analysis

NASA Technical Reports Server (NTRS)

Domik, G.; Leberl, F.

1987-01-01

SAR product simulation serves to predict SAR image gray values for various flight paths. Input typically consists of a digital elevation model and backscatter curves. A new method is described of product simulation that employs also a real SAR input image for image simulation. This can be denoted as 'image-based simulation'. Different methods to perform this SAR prediction are presented and advantages and disadvantages discussed. Ascending and descending orbit images from NASA's SIR-B experiment were used for verification of the concept: input images from ascending orbits were converted into images from a descending orbit; the results are compared to the available real imagery to verify that the prediction technique produces meaningful image data.

Implementation and Testing of Turbulence Models for the F18-HARV Simulation

NASA Technical Reports Server (NTRS)

Yeager, Jessie C.

1998-01-01

This report presents three methods of implementing the Dryden power spectral density model for atmospheric turbulence. Included are the equations which define the three methods and computer source code written in Advanced Continuous Simulation Language to implement the equations. Time-history plots and sample statistics of simulated turbulence results from executing the code in a test program are also presented. Power spectral densities were computed for sample sequences of turbulence and are plotted for comparison with the Dryden spectra. The three model implementations were installed in a nonlinear six-degree-of-freedom simulation of the High Alpha Research Vehicle airplane. Aircraft simulation responses to turbulence generated with the three implementations are presented as plots.

Two-way coupling of magnetohydrodynamic simulations with embedded particle-in-cell simulations

NASA Astrophysics Data System (ADS)

Makwana, K. D.; Keppens, R.; Lapenta, G.

2017-12-01

We describe a method for coupling an embedded domain in a magnetohydrodynamic (MHD) simulation with a particle-in-cell (PIC) method. In this two-way coupling we follow the work of Daldorff et al. (2014) [19] in which the PIC domain receives its initial and boundary conditions from MHD variables (MHD to PIC coupling) while the MHD simulation is updated based on the PIC variables (PIC to MHD coupling). This method can be useful for simulating large plasma systems, where kinetic effects captured by particle-in-cell simulations are localized but affect global dynamics. We describe the numerical implementation of this coupling, its time-stepping algorithm, and its parallelization strategy, emphasizing the novel aspects of it. We test the stability and energy/momentum conservation of this method by simulating a steady-state plasma. We test the dynamics of this coupling by propagating plasma waves through the embedded PIC domain. Coupling with MHD shows satisfactory results for the fast magnetosonic wave, but significant distortion for the circularly polarized Alfvén wave. Coupling with Hall-MHD shows excellent coupling for the whistler wave. We also apply this methodology to simulate a Geospace Environmental Modeling (GEM) challenge type of reconnection with the diffusion region simulated by PIC coupled to larger scales with MHD and Hall-MHD. In both these cases we see the expected signatures of kinetic reconnection in the PIC domain, implying that this method can be used for reconnection studies.

Vertebral derotation in adolescent idiopathic scoliosis causes hypokyphosis of the thoracic spine

PubMed Central

2012-01-01

Background The purpose of this study was to test the hypothesis that direct vertebral derotation by pedicle screws (PS) causes hypokyphosis of the thoracic spine in adolescent idiopathic scoliosis (AIS) patients, using computer simulation. Methods Twenty AIS patients with Lenke type 1 or 2 who underwent posterior correction surgeries using PS were included in this study. Simulated corrections of each patient’s scoliosis, as determined by the preoperative CT scan data, were performed on segmented 3D models of the whole spine. Two types of simulated extreme correction were performed: 1) complete coronal correction only (C method) and 2) complete coronal correction with complete derotation of vertebral bodies (C + D method). The kyphosis angle (T5-T12) and vertebral rotation angle at the apex were measured before and after the simulated corrections. Results The mean kyphosis angle after the C + D method was significantly smaller than that after the C method (2.7 ± 10.0° vs. 15.0 ± 7.1°, p < 0.01). The mean preoperative apical rotation angle of 15.2 ± 5.5° was completely corrected after the C + D method (0°) and was unchanged after the C method (17.6 ± 4.2°). Conclusions In the 3D simulation study, kyphosis was reduced after complete correction of the coronal and rotational deformity, but it was maintained after the coronal-only correction. These results proved the hypothesis that the vertebral derotation obtained by PS causes hypokyphosis of the thoracic spine. PMID:22691717

Interprofessional simulated learning: short-term associations between simulation and interprofessional collaboration

PubMed Central

2011-01-01

Background Health professions education programs use simulation for teaching and maintaining clinical procedural skills. Simulated learning activities are also becoming useful methods of instruction for interprofessional education. The simulation environment for interprofessional training allows participants to explore collaborative ways of improving communicative aspects of clinical care. Simulation has shown communication improvement within and between health care professions, but the impacts of teamwork simulation on perceptions of others' interprofessional practices and one's own attitudes toward teamwork are largely unknown. Methods A single-arm intervention study tested the association between simulated team practice and measures of interprofessional collaboration, nurse-physician relationships, and attitudes toward health care teams. Participants were 154 post-licensure nurses, allied health professionals, and physicians. Self- and proxy-report survey measurements were taken before simulation training and two and six weeks after. Results Multilevel modeling revealed little change over the study period. Variation in interprofessional collaboration and attitudes was largely attributable to between-person characteristics. A constructed categorical variable indexing 'leadership capacity' found that participants with highest and lowest values were more likely to endorse shared team leadership over physician centrality. Conclusion Results from this study indicate that focusing interprofessional simulation education on shared leadership may provide the most leverage to improve interprofessional care. PMID:21443779

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.

Verification of Eulerian-Eulerian and Eulerian-Lagrangian simulations for turbulent fluid-particle flows

DOE PAGES

Patel, Ravi G.; Desjardins, Olivier; Kong, Bo; ...

2017-09-01

Here, we present a verification study of three simulation techniques for fluid–particle flows, including an Euler–Lagrange approach (EL) inspired by Jackson's seminal work on fluidized particles, a quadrature–based moment method based on the anisotropic Gaussian closure (AG), and the traditional two-fluid model. We perform simulations of two problems: particles in frozen homogeneous isotropic turbulence (HIT) and cluster-induced turbulence (CIT). For verification, we evaluate various techniques for extracting statistics from EL and study the convergence properties of the three methods under grid refinement. The convergence is found to depend on the simulation method and on the problem, with CIT simulations posingmore » fewer difficulties than HIT. Specifically, EL converges under refinement for both HIT and CIT, but statistics exhibit dependence on the postprocessing parameters. For CIT, AG produces similar results to EL. For HIT, converging both TFM and AG poses challenges. Overall, extracting converged, parameter-independent Eulerian statistics remains a challenge for all methods.« less

Verification of Eulerian-Eulerian and Eulerian-Lagrangian simulations for turbulent fluid-particle flows

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

Patel, Ravi G.; Desjardins, Olivier; Kong, Bo

Here, we present a verification study of three simulation techniques for fluid–particle flows, including an Euler–Lagrange approach (EL) inspired by Jackson's seminal work on fluidized particles, a quadrature–based moment method based on the anisotropic Gaussian closure (AG), and the traditional two-fluid model. We perform simulations of two problems: particles in frozen homogeneous isotropic turbulence (HIT) and cluster-induced turbulence (CIT). For verification, we evaluate various techniques for extracting statistics from EL and study the convergence properties of the three methods under grid refinement. The convergence is found to depend on the simulation method and on the problem, with CIT simulations posingmore » fewer difficulties than HIT. Specifically, EL converges under refinement for both HIT and CIT, but statistics exhibit dependence on the postprocessing parameters. For CIT, AG produces similar results to EL. For HIT, converging both TFM and AG poses challenges. Overall, extracting converged, parameter-independent Eulerian statistics remains a challenge for all methods.« 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

Simulation of scenario earthquake influenced field by using GIS

USGS Publications Warehouse

Zuo, H.-Q.; Xie, L.-L.; Borcherdt, R.D.

1999-01-01

The method for estimating the site effect on ground motion specified by Borcherdt (1994a, 1994b) is briefly introduced in the paper. This method and the detail geological data and site classification data in San Francisco bay area of California, the United States, are applied to simulate the influenced field of scenario earthquake by GIS technology, and the software for simulating has been drawn up. The paper is a partial result of cooperative research project between China Seismological Bureau and US Geological Survey.

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.

MOCCA code for star cluster simulation: comparison with optical observations using COCOA

NASA Astrophysics Data System (ADS)

Askar, Abbas; Giersz, Mirek; Pych, Wojciech; Olech, Arkadiusz; Hypki, Arkadiusz

2016-02-01

We introduce and present preliminary results from COCOA (Cluster simulatiOn Comparison with ObservAtions) code for a star cluster after 12 Gyr of evolution simulated using the MOCCA code. The COCOA code is being developed to quickly compare results of numerical simulations of star clusters with observational data. We use COCOA to obtain parameters of the projected cluster model. For comparison, a FITS file of the projected cluster was provided to observers so that they could use their observational methods and techniques to obtain cluster parameters. The results show that the similarity of cluster parameters obtained through numerical simulations and observations depends significantly on the quality of observational data and photometric accuracy.

3D Simulation of Multiple Simultaneous Hydraulic Fractures with Different Initial Lengths in Rock

NASA Astrophysics Data System (ADS)

Tang, X.; Rayudu, N. M.; Singh, G.

2017-12-01

Hydraulic fracturing is widely used technique for extracting shale gas. During this process, fractures with various initial lengths are induced in rock mass with hydraulic pressure. Understanding the mechanism of propagation and interaction between these induced hydraulic cracks is critical for optimizing the fracking process. In this work, numerical results are presented for investigating the effect of in-situ parameters and fluid properties on growth and interaction of multi simultaneous hydraulic fractures. A fully coupled 3D fracture simulator, TOUGH- GFEM is used for simulating the effect of different vital parameters, including in-situ stress, initial fracture length, fracture spacing, fluid viscosity and flow rate on induced hydraulic fractures growth. This TOUGH-GFEM simulator is based on 3D finite volume method (FVM) and partition of unity element method (PUM). Displacement correlation method (DCM) is used for calculating multi - mode (Mode I, II, III) stress intensity factors. Maximum principal stress criteria is used for crack propagation. Key words: hydraulic fracturing, TOUGH, partition of unity element method , displacement correlation method, 3D fracturing simulator

Investigation of the Multiple Method Adaptive Control (MMAC) method for flight control systems

NASA Technical Reports Server (NTRS)

Athans, M.; Baram, Y.; Castanon, D.; Dunn, K. P.; Green, C. S.; Lee, W. H.; Sandell, N. R., Jr.; Willsky, A. S.

1979-01-01

The stochastic adaptive control of the NASA F-8C digital-fly-by-wire aircraft using the multiple model adaptive control (MMAC) method is presented. The selection of the performance criteria for the lateral and the longitudinal dynamics, the design of the Kalman filters for different operating conditions, the identification algorithm associated with the MMAC method, the control system design, and simulation results obtained using the real time simulator of the F-8 aircraft at the NASA Langley Research Center are discussed.

Teaching Business Simulation Games: Comparing Achievements Frontal Teaching vs. eLearning

NASA Astrophysics Data System (ADS)

Bregman, David; Keinan, Gila; Korman, Arik; Raanan, Yossi

This paper addresses the issue of comparing results achieved by students taught the same course but in two drastically different - a regular, frontal method and an eLearning method. The subject taught required intensive communications among the students, thus making the eLearning students, a priori, less likely to do well in it. The research, comparing the achievements of students in a business simulation game over three semesters, shows that the use of eLearning method did not result in any differences in performance, grades or cooperation, thus strengthening the case for using eLearning in this type of course.

On the structure of viscous flow about the afterbody of hull

NASA Astrophysics Data System (ADS)

Yoshida, Osamu; Zhu, Ming; Miyata, Hideaki

1993-09-01

A finite-volume method is applied to a flow about full ship models in the curvilinear coordinate system. Simulations are carried out for SR196 frame-line series. The simulated results show the difference of the wake and the longitudinal vorticity between the different hull forms. The comparisons between simulated and measured results show qualitative agreements in the wake distributions near the propeller disk circumference.

Simulation of regimes of convection and plume dynamics by the thermal Lattice Boltzmann Method

NASA Astrophysics Data System (ADS)

Mora, Peter; Yuen, David A.

2018-02-01

We present 2D simulations using the Lattice Boltzmann Method (LBM) of a fluid in a rectangular box being heated from below, and cooled from above. We observe plumes, hot narrow upwellings from the base, and down-going cold chutes from the top. We have varied both the Rayleigh numbers and the Prandtl numbers respectively from Ra = 1000 to Ra =1010 , and Pr = 1 through Pr = 5 ×104 , leading to Rayleigh-Bénard convection cells at low Rayleigh numbers through to vigorous convection and unstable plumes with pronounced vortices and eddies at high Rayleigh numbers. We conduct simulations with high Prandtl numbers up to Pr = 50, 000 to simulate in the inertial regime. We find for cases when Pr ⩾ 100 that we obtain a series of narrow plumes of upwelling fluid with mushroom heads and chutes of downwelling fluid. We also present simulations at a Prandtl number of 0.7 for Rayleigh numbers varying from Ra =104 through Ra =107.5 . We demonstrate that the Nusselt number follows power law scaling of form Nu ∼Raγ where γ = 0.279 ± 0.002 , which is consistent with published results of γ = 0.281 in the literature. These results show that the LBM is capable of reproducing results obtained with classical macroscopic methods such as spectral methods, and demonstrate the great potential of the LBM for studying thermal convection and plume dynamics relevant to geodynamics.

Method for simulating dose reduction in digital mammography using the Anscombe transformation

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

Borges, Lucas R., E-mail: lucas.rodrigues.borges@usp.br; Oliveira, Helder C. R. de; Nunes, Polyana F.

2016-06-15

Purpose: This work proposes an accurate method for simulating dose reduction in digital mammography starting from a clinical image acquired with a standard dose. Methods: The method developed in this work consists of scaling a mammogram acquired at the standard radiation dose and adding signal-dependent noise. The algorithm accounts for specific issues relevant in digital mammography images, such as anisotropic noise, spatial variations in pixel gain, and the effect of dose reduction on the detective quantum efficiency. The scaling process takes into account the linearity of the system and the offset of the detector elements. The inserted noise is obtainedmore » by acquiring images of a flat-field phantom at the standard radiation dose and at the simulated dose. Using the Anscombe transformation, a relationship is created between the calculated noise mask and the scaled image, resulting in a clinical mammogram with the same noise and gray level characteristics as an image acquired at the lower-radiation dose. Results: The performance of the proposed algorithm was validated using real images acquired with an anthropomorphic breast phantom at four different doses, with five exposures for each dose and 256 nonoverlapping ROIs extracted from each image and with uniform images. The authors simulated lower-dose images and compared these with the real images. The authors evaluated the similarity between the normalized noise power spectrum (NNPS) and power spectrum (PS) of simulated images and real images acquired with the same dose. The maximum relative error was less than 2.5% for every ROI. The added noise was also evaluated by measuring the local variance in the real and simulated images. The relative average error for the local variance was smaller than 1%. Conclusions: A new method is proposed for simulating dose reduction in clinical mammograms. In this method, the dependency between image noise and image signal is addressed using a novel application of the Anscombe transformation. NNPS, PS, and local noise metrics confirm that this method is capable of precisely simulating various dose reductions.« less

Method for simulating dose reduction in digital mammography using the Anscombe transformation

PubMed Central

Borges, Lucas R.; de Oliveira, Helder C. R.; Nunes, Polyana F.; Bakic, Predrag R.; Maidment, Andrew D. A.; Vieira, Marcelo A. C.

2016-01-01

Purpose: This work proposes an accurate method for simulating dose reduction in digital mammography starting from a clinical image acquired with a standard dose. Methods: The method developed in this work consists of scaling a mammogram acquired at the standard radiation dose and adding signal-dependent noise. The algorithm accounts for specific issues relevant in digital mammography images, such as anisotropic noise, spatial variations in pixel gain, and the effect of dose reduction on the detective quantum efficiency. The scaling process takes into account the linearity of the system and the offset of the detector elements. The inserted noise is obtained by acquiring images of a flat-field phantom at the standard radiation dose and at the simulated dose. Using the Anscombe transformation, a relationship is created between the calculated noise mask and the scaled image, resulting in a clinical mammogram with the same noise and gray level characteristics as an image acquired at the lower-radiation dose. Results: The performance of the proposed algorithm was validated using real images acquired with an anthropomorphic breast phantom at four different doses, with five exposures for each dose and 256 nonoverlapping ROIs extracted from each image and with uniform images. The authors simulated lower-dose images and compared these with the real images. The authors evaluated the similarity between the normalized noise power spectrum (NNPS) and power spectrum (PS) of simulated images and real images acquired with the same dose. The maximum relative error was less than 2.5% for every ROI. The added noise was also evaluated by measuring the local variance in the real and simulated images. The relative average error for the local variance was smaller than 1%. Conclusions: A new method is proposed for simulating dose reduction in clinical mammograms. In this method, the dependency between image noise and image signal is addressed using a novel application of the Anscombe transformation. NNPS, PS, and local noise metrics confirm that this method is capable of precisely simulating various dose reductions. PMID:27277017

Method to Recover Media Ligand Losses During Sorption of Rare Earth Elements from Simulated Geothermal Brines

DOE Data Explorer

Dean Stull

2016-05-24

This document describes the method and results of an in-situ experiment used to confirm that ligand bleed from a sorptive media can be contained. The experiment focused on maintaining the media's sorption of rare earth elements (REE) obtained from a simulated geothermal brine doped with known mineral concentrations.

Probabilistic composite micromechanics

NASA Technical Reports Server (NTRS)

Stock, T. A.; Bellini, P. X.; Murthy, P. L. N.; Chamis, C. C.

1988-01-01

Probabilistic composite micromechanics methods are developed that simulate expected uncertainties in unidirectional fiber composite properties. These methods are in the form of computational procedures using Monte Carlo simulation. A graphite/epoxy unidirectional composite (ply) is studied to demonstrate fiber composite material properties at the micro level. Regression results are presented to show the relative correlation between predicted and response variables in the study.

Comparison of Two Global Sensitivity Analysis Methods for Hydrologic Modeling over the Columbia River Basin

NASA Astrophysics Data System (ADS)

Hameed, M.; Demirel, M. C.; Moradkhani, H.

2015-12-01

Global Sensitivity Analysis (GSA) approach helps identify the effectiveness of model parameters or inputs and thus provides essential information about the model performance. In this study, the effects of the Sacramento Soil Moisture Accounting (SAC-SMA) model parameters, forcing data, and initial conditions are analysed by using two GSA methods: Sobol' and Fourier Amplitude Sensitivity Test (FAST). The simulations are carried out over five sub-basins within the Columbia River Basin (CRB) for three different periods: one-year, four-year, and seven-year. Four factors are considered and evaluated by using the two sensitivity analysis methods: the simulation length, parameter range, model initial conditions, and the reliability of the global sensitivity analysis methods. The reliability of the sensitivity analysis results is compared based on 1) the agreement between the two sensitivity analysis methods (Sobol' and FAST) in terms of highlighting the same parameters or input as the most influential parameters or input and 2) how the methods are cohered in ranking these sensitive parameters under the same conditions (sub-basins and simulation length). The results show the coherence between the Sobol' and FAST sensitivity analysis methods. Additionally, it is found that FAST method is sufficient to evaluate the main effects of the model parameters and inputs. Another conclusion of this study is that the smaller parameter or initial condition ranges, the more consistency and coherence between the sensitivity analysis methods results.

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.

Numerical simulation of failure behavior of granular debris flows based on flume model tests.

PubMed

Zhou, Jian; Li, Ye-xun; Jia, Min-cai; Li, Cui-na

2013-01-01

In this study, the failure behaviors of debris flows were studied by flume model tests with artificial rainfall and numerical simulations (PFC(3D)). Model tests revealed that grain sizes distribution had profound effects on failure mode, and the failure in slope of medium sand started with cracks at crest and took the form of retrogressive toe sliding failure. With the increase of fine particles in soil, the failure mode of the slopes changed to fluidized flow. The discrete element method PFC(3D) can overcome the hypothesis of the traditional continuous medium mechanic and consider the simple characteristics of particle. Thus, a numerical simulations model considering liquid-solid coupled method has been developed to simulate the debris flow. Comparing the experimental results, the numerical simulation result indicated that the failure mode of the failure of medium sand slope was retrogressive toe sliding, and the failure of fine sand slope was fluidized sliding. The simulation result is consistent with the model test and theoretical analysis, and grain sizes distribution caused different failure behavior of granular debris flows. This research should be a guide to explore the theory of debris flow and to improve the prevention and reduction of debris flow.

The Design of Mechatronics Simulator for Improving the Quality of Student Learning Course in Mechatronics

NASA Astrophysics Data System (ADS)

Kustija, J.; Hasbullah; Somantri, Y.

2018-02-01

Learning course on mechatronics specifically the Department of Electrical Engineering Education FPTK UPI still using simulation-aided instructional materials and software. It is still not maximizing students’ competencies in mechatronics courses required to skilfully manipulate the real will are implemented both in industry and in educational institutions. The purpose of this study is to submit a design of mechatronic simulator to improve student learning outcomes at the course mechatronics viewed aspects of cognitive and psychomotor. Learning innovation products resulting from this study is expected to be a reference and a key pillar for all academic units at UPI in implementing the learning environment. The method used in this research is quantitative method with the approach of Research and Development (R and D). Steps being taken in this study includes a preliminary study, design and testing of the design of mechatronic simulator that will be used in the course of mechatronics in DPTE FPTK UPI. Results of mechatronic design simulator which has been in testing using simulation modules and is expected to motivate students to improve the quality of learning good study results in the course of mechatronic expected to be realized.

A novel stochastic modeling method to simulate cooling loads in residential districts

DOE PAGES

An, Jingjing; Yan, Da; Hong, Tianzhen; ...

2017-09-04

District cooling systems are widely used in urban residential communities in China. Most of such systems are oversized, which leads to wasted investment, low operational efficiency and, thus, waste of energy. The accurate prediction of district cooling loads that can support the rightsizing of cooling plant equipment remains a challenge. This study develops a novel stochastic modeling method that consists of (1) six prototype house models representing most apartments in a district, (2) occupant behavior models of residential buildings reflecting their spatial and temporal diversity as well as their complexity based on a large-scale residential survey in China, and (3)more » a stochastic sampling process to represent all apartments and occupants in the district. The stochastic method was applied to a case study using the Designer's Simulation Toolkit (DeST) to simulate the cooling loads of a residential district in Wuhan, China. The simulation results agreed well with the measured data based on five performance metrics representing the aggregated cooling consumption, the peak cooling loads, the spatial load distribution, the temporal load distribution and the load profiles. Two prevalent simulation methods were also employed to simulate the district cooling loads. Here, the results showed that oversimplified assumptions about occupant behavior could lead to significant overestimation of the peak cooling load and the total cooling loads in the district. Future work will aim to simplify the workflow and data requirements of the stochastic method for its application, and to explore its use in predicting district heating loads and in commercial or mixed-use districts.« less

A novel stochastic modeling method to simulate cooling loads in residential districts

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

An, Jingjing; Yan, Da; Hong, Tianzhen

District cooling systems are widely used in urban residential communities in China. Most of such systems are oversized, which leads to wasted investment, low operational efficiency and, thus, waste of energy. The accurate prediction of district cooling loads that can support the rightsizing of cooling plant equipment remains a challenge. This study develops a novel stochastic modeling method that consists of (1) six prototype house models representing most apartments in a district, (2) occupant behavior models of residential buildings reflecting their spatial and temporal diversity as well as their complexity based on a large-scale residential survey in China, and (3)more » a stochastic sampling process to represent all apartments and occupants in the district. The stochastic method was applied to a case study using the Designer's Simulation Toolkit (DeST) to simulate the cooling loads of a residential district in Wuhan, China. The simulation results agreed well with the measured data based on five performance metrics representing the aggregated cooling consumption, the peak cooling loads, the spatial load distribution, the temporal load distribution and the load profiles. Two prevalent simulation methods were also employed to simulate the district cooling loads. Here, the results showed that oversimplified assumptions about occupant behavior could lead to significant overestimation of the peak cooling load and the total cooling loads in the district. Future work will aim to simplify the workflow and data requirements of the stochastic method for its application, and to explore its use in predicting district heating loads and in commercial or mixed-use districts.« less

Simulation Study of Effects of the Blind Deconvolution on Ultrasound Image

NASA Astrophysics Data System (ADS)

He, Xingwu; You, Junchen

2018-03-01

Ultrasonic image restoration is an essential subject in Medical Ultrasound Imaging. However, without enough and precise system knowledge, some traditional image restoration methods based on the system prior knowledge often fail to improve the image quality. In this paper, we use the simulated ultrasound image to find the effectiveness of the blind deconvolution method for ultrasound image restoration. Experimental results demonstrate that the blind deconvolution method can be applied to the ultrasound image restoration and achieve the satisfactory restoration results without the precise prior knowledge, compared with the traditional image restoration method. And with the inaccurate small initial PSF, the results shows blind deconvolution could improve the overall image quality of ultrasound images, like much better SNR and image resolution, and also show the time consumption of these methods. it has no significant increasing on GPU platform.

Student Assessment of Self-Efficacy and Practice Readiness Following Simulated Instruction in an Undergraduate Social Work Program

ERIC Educational Resources Information Center

Carter, Kimberly; Swanke, Jayme; Stonich, Jessica; Taylor, Stephanie; Witzke, Morgan; Binetsch, Michael

2018-01-01

The use of simulated instruction is a growing trend in social work education. This study examined the effectiveness of simulated instruction with undergraduate social work students. In this mixed methods study, the extent to which simulated instruction improved self-efficacy and practice readiness was assessed. Results of the study suggest that…

Tensor network simulation of QED on infinite lattices: Learning from (1 +1 ) d , and prospects for (2 +1 ) d

NASA Astrophysics Data System (ADS)

Zapp, Kai; Orús, Román

2017-06-01

The simulation of lattice gauge theories with tensor network (TN) methods is becoming increasingly fruitful. The vision is that such methods will, eventually, be used to simulate theories in (3 +1 ) dimensions in regimes difficult for other methods. So far, however, TN methods have mostly simulated lattice gauge theories in (1 +1 ) dimensions. The aim of this paper is to explore the simulation of quantum electrodynamics (QED) on infinite lattices with TNs, i.e., fermionic matter fields coupled to a U (1 ) gauge field, directly in the thermodynamic limit. With this idea in mind we first consider a gauge-invariant infinite density matrix renormalization group simulation of the Schwinger model—i.e., QED in (1 +1 ) d . After giving a precise description of the numerical method, we benchmark our simulations by computing the subtracted chiral condensate in the continuum, in good agreement with other approaches. Our simulations of the Schwinger model allow us to build intuition about how a simulation should proceed in (2 +1 ) dimensions. Based on this, we propose a variational ansatz using infinite projected entangled pair states (PEPS) to describe the ground state of (2 +1 ) d QED. The ansatz includes U (1 ) gauge symmetry at the level of the tensors, as well as fermionic (matter) and bosonic (gauge) degrees of freedom both at the physical and virtual levels. We argue that all the necessary ingredients for the simulation of (2 +1 ) d QED are, a priori, already in place, paving the way for future upcoming results.

Accuracy of Monte Carlo simulations compared to in-vivo MDCT dosimetry.

PubMed

Bostani, Maryam; Mueller, Jonathon W; McMillan, Kyle; Cody, Dianna D; Cagnon, Chris H; DeMarco, John J; McNitt-Gray, Michael F

2015-02-01

The purpose of this study was to assess the accuracy of a Monte Carlo simulation-based method for estimating radiation dose from multidetector computed tomography (MDCT) by comparing simulated doses in ten patients to in-vivo dose measurements. MD Anderson Cancer Center Institutional Review Board approved the acquisition of in-vivo rectal dose measurements in a pilot study of ten patients undergoing virtual colonoscopy. The dose measurements were obtained by affixing TLD capsules to the inner lumen of rectal catheters. Voxelized patient models were generated from the MDCT images of the ten patients, and the dose to the TLD for all exposures was estimated using Monte Carlo based simulations. The Monte Carlo simulation results were compared to the in-vivo dose measurements to determine accuracy. The calculated mean percent difference between TLD measurements and Monte Carlo simulations was -4.9% with standard deviation of 8.7% and a range of -22.7% to 5.7%. The results of this study demonstrate very good agreement between simulated and measured doses in-vivo. Taken together with previous validation efforts, this work demonstrates that the Monte Carlo simulation methods can provide accurate estimates of radiation dose in patients undergoing CT examinations.

Transition between free, mixed and forced convection

NASA Astrophysics Data System (ADS)

Jaeger, W.; Trimborn, F.; Niemann, M.; Saini, V.; Hering, W.; Stieglitz, R.; Pritz, B.; Fröhlich, J.; Gabi, M.

2017-07-01

In this contribution, numerical methods are discussed to predict the heat transfer to liquid metal flowing in rectangular flow channels. A correct representation of the thermo-hydraulic behaviour is necessary, because these numerical methods are used to perform design and safety studies of components with rectangular channels. Hence, it must be proven that simulation results are an adequate representation of the real conditions. Up to now, the majority of simulations are related to forced convection of liquid metals flowing in circular pipes or rod bundle, because these geometries represent most of the components in process engineering (e.g. piping, heat exchanger). Open questions related to liquid metal heat transfer, among others, is the behaviour during the transition of the heat transfer regimes. Therefore, this contribution aims to provide useful information related to the transition from forced to mixed and free convection, with the focus on a rectangular flow channel. The assessment of the thermo-hydraulic behaviour under transitional heat transfer regimes is pursued by means of system code simulations, RANS CFD simulations, LES and DNS, and experimental investigations. Thereby, each of the results will compared to the others. The comparison of external experimental data, DNS data, RANS data and system code simulation results shows that the global heat transfer can be consistently represented for forced convection in rectangular flow channels by these means. Furthermore, LES data is in agreement with RANS CFD results for different Richardson numbers with respect to temperature and velocity distribution. The agreement of the simulation results among each other and the hopefully successful validation by means of experimental data will fosters the confidence in the predicting capabilities of numerical methods, which can be applied to engineering application.

Ventilator caregiver education through the use of high-fidelity pediatric simulators: a pilot study.

PubMed

Tofil, Nancy M; Rutledge, Chrystal; Zinkan, J Lynn; Youngblood, Amber Q; Stone, Julie; Peterson, Dawn Taylor; Slayton, Donna; Makris, Chris; Magruder, Terri; White, Marjorie Lee

2013-11-01

Introduction. Home ventilator programs (HVP) have been developed to train parents of critically ill children. Simulators are used in health care, but not often for parents. We added simulation to our HVP and assessed parents' response. Methods. In July 2008, the HVP at Children's of Alabama added simulation to parent training. Debriefing was provided after the training session to reinforce correct skills and critical thinking. Follow-up surveys were completed after training. Results. Fifteen families participated. All parents were confident in changing tracheostomies, knowing signs of breathing difficulties, and responding to alarms. 71% strongly agree that simulation resulted in feeling better prepared to care for their child. 86% felt simulation improved their confidence in taking care of their child. Conclusion. Simulators provide a crucial transition between learned skills and application. This novel use of simulation-based education improves parents' confidence in emergencies and may lead to shortened training resulting in cost savings.

Network Flow Simulation of Fluid Transients in Rocket Propulsion Systems

NASA Technical Reports Server (NTRS)

Bandyopadhyay, Alak; Hamill, Brian; Ramachandran, Narayanan; Majumdar, Alok

2011-01-01

Fluid transients, also known as water hammer, can have a significant impact on the design and operation of both spacecraft and launch vehicle propulsion systems. These transients often occur at system activation and shutdown. The pressure rise due to sudden opening and closing of valves of propulsion feed lines can cause serious damage during activation and shutdown of propulsion systems. During activation (valve opening) and shutdown (valve closing), pressure surges must be predicted accurately to ensure structural integrity of the propulsion system fluid network. In the current work, a network flow simulation software (Generalized Fluid System Simulation Program) based on Finite Volume Method has been used to predict the pressure surges in the feed line due to both valve closing and valve opening using two separate geometrical configurations. The valve opening pressure surge results are compared with experimental data available in the literature and the numerical results compared very well within reasonable accuracy (< 5%) for a wide range of inlet-to-initial pressure ratios. A Fast Fourier Transform is preformed on the pressure oscillations to predict the various modal frequencies of the pressure wave. The shutdown problem, i.e. valve closing problem, the simulation results are compared with the results of Method of Characteristics. Most rocket engines experience a longitudinal acceleration, known as "pogo" during the later stage of engine burn. In the shutdown example problem, an accumulator has been used in the feed system to demonstrate the "pogo" mitigation effects in the feed system of propellant. The simulation results using GFSSP compared very well with the results of Method of Characteristics.

Better Than Counting: Density Profiles from Force Sampling

NASA Astrophysics Data System (ADS)

de las Heras, Daniel; Schmidt, Matthias

2018-05-01

Calculating one-body density profiles in equilibrium via particle-based simulation methods involves counting of events of particle occurrences at (histogram-resolved) space points. Here, we investigate an alternative method based on a histogram of the local force density. Via an exact sum rule, the density profile is obtained with a simple spatial integration. The method circumvents the inherent ideal gas fluctuations. We have tested the method in Monte Carlo, Brownian dynamics, and molecular dynamics simulations. The results carry a statistical uncertainty smaller than that of the standard counting method, reducing therefore the computation time.

ReaxFF based molecular dynamics simulations of ignition front propagation in hydrocarbon/oxygen mixtures under high temperature and pressure conditions.

PubMed

Ashraf, Chowdhury; Jain, Abhishek; Xuan, Yuan; van Duin, Adri C T

2017-02-15

In this paper, we present the first atomistic-scale based method for calculating ignition front propagation speed and hypothesize that this quantity is related to laminar flame speed. This method is based on atomistic-level molecular dynamics (MD) simulations with the ReaxFF reactive force field. Results reported in this study are for supercritical (P = 55 MPa and T u = 1800 K) combustion of hydrocarbons as elevated pressure and temperature are required to accelerate the dynamics for reactive MD simulations. These simulations are performed for different types of hydrocarbons, including alkyne, alkane, and aromatic, and are able to successfully reproduce the experimental trend of reactivity of these hydrocarbons. Moreover, our results indicate that the ignition front propagation speed under supercritical conditions has a strong dependence on equivalence ratio, similar to experimentally measured flame speeds at lower temperatures and pressures which supports our hypothesis that ignition front speed is a related quantity to laminar flame speed. In addition, comparisons between results obtained from ReaxFF simulation and continuum simulations performed under similar conditions show good qualitative, and reasonable quantitative agreement. This demonstrates that ReaxFF based MD-simulations are a promising tool to study flame speed/ignition front speed in supercritical hydrocarbon combustion.

A hybrid method combining the surface integral equation method and ray tracing for the numerical simulation of high frequency diffraction involved in ultrasonic NDT

NASA Astrophysics Data System (ADS)

Bonnet, M.; Collino, F.; Demaldent, E.; Imperiale, A.; Pesudo, L.

2018-05-01

Ultrasonic Non-Destructive Testing (US NDT) has become widely used in various fields of applications to probe media. Exploiting the surface measurements of the ultrasonic incident waves echoes after their propagation through the medium, it allows to detect potential defects (cracks and inhomogeneities) and characterize the medium. The understanding and interpretation of those experimental measurements is performed with the help of numerical modeling and simulations. However, classical numerical methods can become computationally very expensive for the simulation of wave propagation in the high frequency regime. On the other hand, asymptotic techniques are better suited to model high frequency scattering over large distances but nevertheless do not allow accurate simulation of complex diffraction phenomena. Thus, neither numerical nor asymptotic methods can individually solve high frequency diffraction problems in large media, as those involved in UNDT controls, both quickly and accurately, but their advantages and limitations are complementary. Here we propose a hybrid strategy coupling the surface integral equation method and the ray tracing method to simulate high frequency diffraction under speed and accuracy constraints. This strategy is general and applicable to simulate diffraction phenomena in acoustic or elastodynamic media. We provide its implementation and investigate its performances for the 2D acoustic diffraction problem. The main features of this hybrid method are described and results of 2D computational experiments discussed.

Introducing Simulation via the Theory of Records

ERIC Educational Resources Information Center

Johnson, Arvid C.

2011-01-01

While spreadsheet simulation can be a useful method by which to help students to understand some of the more advanced concepts in an introductory statistics course, introducing the simulation methodology at the same time as these concepts can result in student cognitive overload. This article describes a spreadsheet model that has been…

Simulation and Advanced Practice Nursing Education

ERIC Educational Resources Information Center

Blue, Dawn I.

2016-01-01

This quantitative study compared changes in level of confidence resulting from participation in simulation or traditional instructional methods for BSN (Bachelor of Science in Nursing) to DNP (Doctor of Nursing Practice) students in a nurse practitioner course when they entered the clinical practicum. Simulation has been used in many disciplines…

Simulation of the Effects of Random Measurement Errors

ERIC Educational Resources Information Center

Kinsella, I. A.; Hannaidh, P. B. O.

1978-01-01

Describes a simulation method for measurement of errors that requires calculators and tables of random digits. Each student simulates the random behaviour of the component variables in the function and by combining the results of all students, the outline of the sampling distribution of the function can be obtained. (GA)

Computational Fluid Dynamics (CFD) Simulation of Hypersonic Turbine-Based Combined-Cycle (TBCC) Inlet Mode Transition

NASA Technical Reports Server (NTRS)

Slater, John W.; Saunders, John D.

2010-01-01

Methods of computational fluid dynamics were applied to simulate the aerodynamics within the turbine flowpath of a turbine-based combined-cycle propulsion system during inlet mode transition at Mach 4. Inlet mode transition involved the rotation of a splitter cowl to close the turbine flowpath to allow the full operation of a parallel dual-mode ramjet/scramjet flowpath. Steady-state simulations were performed at splitter cowl positions of 0deg, -2deg, -4deg, and -5.7deg, at which the turbine flowpath was closed half way. The simulations satisfied one objective of providing a greater understanding of the flow during inlet mode transition. Comparisons of the simulation results with wind-tunnel test data addressed another objective of assessing the applicability of the simulation methods for simulating inlet mode transition. The simulations showed that inlet mode transition could occur in a stable manner and that accurate modeling of the interactions among the shock waves, boundary layers, and porous bleed regions was critical for evaluating the inlet static and total pressures, bleed flow rates, and bleed plenum pressures. The simulations compared well with some of the wind-tunnel data, but uncertainties in both the windtunnel data and simulations prevented a formal evaluation of the accuracy of the simulation methods.

Accelerating simulation for the multiple-point statistics algorithm using vector quantization

NASA Astrophysics Data System (ADS)

Zuo, Chen; Pan, Zhibin; Liang, Hao

2018-03-01

Multiple-point statistics (MPS) is a prominent algorithm to simulate categorical variables based on a sequential simulation procedure. Assuming training images (TIs) as prior conceptual models, MPS extracts patterns from TIs using a template and records their occurrences in a database. However, complex patterns increase the size of the database and require considerable time to retrieve the desired elements. In order to speed up simulation and improve simulation quality over state-of-the-art MPS methods, we propose an accelerating simulation for MPS using vector quantization (VQ), called VQ-MPS. First, a variable representation is presented to make categorical variables applicable for vector quantization. Second, we adopt a tree-structured VQ to compress the database so that stationary simulations are realized. Finally, a transformed template and classified VQ are used to address nonstationarity. A two-dimensional (2D) stationary channelized reservoir image is used to validate the proposed VQ-MPS. In comparison with several existing MPS programs, our method exhibits significantly better performance in terms of computational time, pattern reproductions, and spatial uncertainty. Further demonstrations consist of a 2D four facies simulation, two 2D nonstationary channel simulations, and a three-dimensional (3D) rock simulation. The results reveal that our proposed method is also capable of solving multifacies, nonstationarity, and 3D simulations based on 2D TIs.

Large scale simulation of liquid water transport in a gas diffusion layer of polymer electrolyte membrane fuel cells using the lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Sakaida, Satoshi; Tabe, Yutaka; Chikahisa, Takemi

2017-09-01

A method for the large-scale simulation with the lattice Boltzmann method (LBM) is proposed for liquid water movement in a gas diffusion layer (GDL) of polymer electrolyte membrane fuel cells. The LBM is able to analyze two-phase flows in complex structures, however the simulation domain is limited due to heavy computational loads. This study investigates a variety means to reduce computational loads and increase the simulation areas. One is applying an LBM treating two-phases as having the same density, together with keeping numerical stability with large time steps. The applicability of this approach is confirmed by comparing the results with rigorous simulations using actual density. The second is establishing the maximum limit of the Capillary number that maintains flow patterns similar to the precise simulation; this is attempted as the computational load is inversely proportional to the Capillary number. The results show that the Capillary number can be increased to 3.0 × 10-3, where the actual operation corresponds to Ca = 10-5∼10-8. The limit is also investigated experimentally using an enlarged scale model satisfying similarity conditions for the flow. Finally, a demonstration is made of the effects of pore uniformity in GDL as an example of a large-scale simulation covering a channel.

Contact angle adjustment in equation-of-state-based pseudopotential model.

PubMed

Hu, Anjie; Li, Longjian; Uddin, Rizwan; Liu, Dong

2016-05-01

The single component pseudopotential lattice Boltzmann model has been widely applied in multiphase simulation due to its simplicity and stability. In many studies, it has been claimed that this model can be stable for density ratios larger than 1000. However, the application of the model is still limited to small density ratios when the contact angle is considered. The reason is that the original contact angle adjustment method influences the stability of the model. Moreover, simulation results in the present work show that, by applying the original contact angle adjustment method, the density distribution near the wall is artificially changed, and the contact angle is dependent on the surface tension. Hence, it is very inconvenient to apply this method with a fixed contact angle, and the accuracy of the model cannot be guaranteed. To solve these problems, a contact angle adjustment method based on the geometry analysis is proposed and numerically compared with the original method. Simulation results show that, with our contact angle adjustment method, the stability of the model is highly improved when the density ratio is relatively large, and it is independent of the surface tension.

Contact angle adjustment in equation-of-state-based pseudopotential model

NASA Astrophysics Data System (ADS)

Hu, Anjie; Li, Longjian; Uddin, Rizwan; Liu, Dong

2016-05-01

The single component pseudopotential lattice Boltzmann model has been widely applied in multiphase simulation due to its simplicity and stability. In many studies, it has been claimed that this model can be stable for density ratios larger than 1000. However, the application of the model is still limited to small density ratios when the contact angle is considered. The reason is that the original contact angle adjustment method influences the stability of the model. Moreover, simulation results in the present work show that, by applying the original contact angle adjustment method, the density distribution near the wall is artificially changed, and the contact angle is dependent on the surface tension. Hence, it is very inconvenient to apply this method with a fixed contact angle, and the accuracy of the model cannot be guaranteed. To solve these problems, a contact angle adjustment method based on the geometry analysis is proposed and numerically compared with the original method. Simulation results show that, with our contact angle adjustment method, the stability of the model is highly improved when the density ratio is relatively large, and it is independent of the surface tension.

Statistical properties of the Jukes-Holmquist method of estimating the number of nucleotide substitutions: reply to Holmquist and Conroy's criticism.

PubMed

Nei, M; Tateno, Y

1981-01-01

Conducting computer simulations, Nei and Tateno (1978) have shown that Jukes and Holmquist's (1972) method of estimating the number of nucleotide substitutions tends to give an overestimate and the estimate obtained has a large variance. Holmquist and Conroy (1980) repeated some parts of our simulation and claim that the overestimation of nucleotide substitutions in our paper occurred mainly because we used selected data. Examination of Holmquist and Conroy's simulation indicates that their results are essentially the same as ours when the Jukes-Holmquist method is used, but since they used a different method of computation their estimates of nucleotide substitutions differed substantially from ours. Another problem in Holmquist and Conroy's Letter is that they confused the expected number of nucleotide substitution with the number in a sample. This confusion has resulted in a number of unnecessary arguments. They also criticized our X2 measure, but this criticism is apparently due to a misunderstanding of the assumptions of our method and a failure to use our method in the way we described. We believe that our earlier conclusions remain unchanged.

Numerical comparisons of ground motion predictions with kinematic rupture modeling

NASA Astrophysics Data System (ADS)

Yuan, Y. O.; Zurek, B.; Liu, F.; deMartin, B.; Lacasse, M. D.

2017-12-01

Recent advances in large-scale wave simulators allow for the computation of seismograms at unprecedented levels of detail and for areas sufficiently large to be relevant to small regional studies. In some instances, detailed information of the mechanical properties of the subsurface has been obtained from seismic exploration surveys, well data, and core analysis. Using kinematic rupture modeling, this information can be used with a wave propagation simulator to predict the ground motion that would result from an assumed fault rupture. The purpose of this work is to explore the limits of wave propagation simulators for modeling ground motion in different settings, and in particular, to explore the numerical accuracy of different methods in the presence of features that are challenging to simulate such as topography, low-velocity surface layers, and shallow sources. In the main part of this work, we use a variety of synthetic three-dimensional models and compare the relative costs and benefits of different numerical discretization methods in computing the seismograms of realistic-size models. The finite-difference method, the discontinuous-Galerkin method, and the spectral-element method are compared for a range of synthetic models having different levels of complexity such as topography, large subsurface features, low-velocity surface layers, and the location and characteristics of fault ruptures represented as an array of seismic sources. While some previous studies have already demonstrated that unstructured-mesh methods can sometimes tackle complex problems (Moczo et al.), we investigate the trade-off between unstructured-mesh methods and regular-grid methods for a broad range of models and source configurations. Finally, for comparison, our direct simulation results are briefly contrasted with those predicted by a few phenomenological ground-motion prediction equations, and a workflow for accurately predicting ground motion is proposed.

Determining the Influence of Granule Size on Simulation Parameters and Residual Shear Stress Distribution in Tablets by Combining the Finite Element Method into the Design of Experiments.

PubMed

Hayashi, Yoshihiro; Kosugi, Atsushi; Miura, Takahiro; Takayama, Kozo; Onuki, Yoshinori

2018-01-01

The influence of granule size on simulation parameters and residual shear stress in tablets was determined by combining the finite element method (FEM) into the design of experiments (DoE). Lactose granules were prepared using a wet granulation method with a high-shear mixer and sorted into small and large granules using sieves. To simulate the tableting process using the FEM, parameters simulating each granule were optimized using a DoE and a response surface method (RSM). The compaction behavior of each granule simulated by FEM was in reasonable agreement with the experimental findings. Higher coefficients of friction between powder and die/punch (μ) and lower by internal friction angle (α y ) were generated in the case of small granules, respectively. RSM revealed that die wall force was affected by α y . On the other hand, the pressure transmissibility rate of punches value was affected not only by the α y value, but also by μ. The FEM revealed that the residual shear stress was greater for small granules than for large granules. These results suggest that the inner structure of a tablet comprising small granules was less homogeneous than that comprising large granules. To evaluate the contribution of the simulation parameters to residual stress, these parameters were assigned to the fractional factorial design and an ANOVA was applied. The result indicated that μ was the critical factor influencing residual shear stress. This study demonstrates the importance of combining simulation and statistical analysis to gain a deeper understanding of the tableting process.

Numerical Simulation of Dry Granular Flow Impacting a Rigid Wall Using the Discrete Element Method

PubMed Central

Wu, Fengyuan; Fan, Yunyun; Liang, Li; Wang, Chao

2016-01-01

This paper presents a clump model based on Discrete Element Method. The clump model was more close to the real particle than a spherical particle. Numerical simulations of several tests of dry granular flow impacting a rigid wall flowing in an inclined chute have been achieved. Five clump models with different sphericity have been used in the simulations. By comparing the simulation results with the experimental results of normal force on the rigid wall, a clump model with better sphericity was selected to complete the following numerical simulation analysis and discussion. The calculation results of normal force showed good agreement with the experimental results, which verify the effectiveness of the clump model. Then, total normal force and bending moment of the rigid wall and motion process of the granular flow were further analyzed. Finally, comparison analysis of the numerical simulations using the clump model with different grain composition was obtained. By observing normal force on the rigid wall and distribution of particle size at the front of the rigid wall at the final state, the effect of grain composition on the force of the rigid wall has been revealed. It mainly showed that, with the increase of the particle size, the peak force at the retaining wall also increase. The result can provide a basis for the research of relevant disaster and the design of protective structures. PMID:27513661

Molecular Simulation of the Free Energy for the Accurate Determination of Phase Transition Properties of Molecular Solids

NASA Astrophysics Data System (ADS)

Sellers, Michael; Lisal, Martin; Brennan, John

2015-06-01

Investigating the ability of a molecular model to accurately represent a real material is crucial to model development and use. When the model simulates materials in extreme conditions, one such property worth evaluating is the phase transition point. However, phase transitions are often overlooked or approximated because of difficulty or inaccuracy when simulating them. Techniques such as super-heating or super-squeezing a material to induce a phase change suffer from inherent timescale limitations leading to ``over-driving,'' and dual-phase simulations require many long-time runs to seek out what frequently results in an inexact location of phase-coexistence. We present a compilation of methods for the determination of solid-solid and solid-liquid phase transition points through the accurate calculation of the chemical potential. The methods are applied to the Smith-Bharadwaj atomistic potential's representation of cyclotrimethylene trinitramine (RDX) to accurately determine its melting point (Tm) and the alpha to gamma solid phase transition pressure. We also determine Tm for a coarse-grain model of RDX, and compare its value to experiment and atomistic counterpart. All methods are employed via the LAMMPS simulator, resulting in 60-70 simulations that total 30-50 ns. Approved for public release. Distribution is unlimited.

Comparison of mode estimation methods and application in molecular clock analysis

NASA Technical Reports Server (NTRS)

Hedges, S. Blair; Shah, Prachi

2003-01-01

BACKGROUND: Distributions of time estimates in molecular clock studies are sometimes skewed or contain outliers. In those cases, the mode is a better estimator of the overall time of divergence than the mean or median. However, different methods are available for estimating the mode. We compared these methods in simulations to determine their strengths and weaknesses and further assessed their performance when applied to real data sets from a molecular clock study. RESULTS: We found that the half-range mode and robust parametric mode methods have a lower bias than other mode methods under a diversity of conditions. However, the half-range mode suffers from a relatively high variance and the robust parametric mode is more susceptible to bias by outliers. We determined that bootstrapping reduces the variance of both mode estimators. Application of the different methods to real data sets yielded results that were concordant with the simulations. CONCLUSION: Because the half-range mode is a simple and fast method, and produced less bias overall in our simulations, we recommend the bootstrapped version of it as a general-purpose mode estimator and suggest a bootstrap method for obtaining the standard error and 95% confidence interval of the mode.

A Two-Step Approach to Uncertainty Quantification of Core Simulators

DOE PAGES

Yankov, Artem; Collins, Benjamin; Klein, Markus; ...

2012-01-01

For the multiple sources of error introduced into the standard computational regime for simulating reactor cores, rigorous uncertainty analysis methods are available primarily to quantify the effects of cross section uncertainties. Two methods for propagating cross section uncertainties through core simulators are the XSUSA statistical approach and the “two-step” method. The XSUSA approach, which is based on the SUSA code package, is fundamentally a stochastic sampling method. Alternatively, the two-step method utilizes generalized perturbation theory in the first step and stochastic sampling in the second step. The consistency of these two methods in quantifying uncertainties in the multiplication factor andmore » in the core power distribution was examined in the framework of phase I-3 of the OECD Uncertainty Analysis in Modeling benchmark. With the Three Mile Island Unit 1 core as a base model for analysis, the XSUSA and two-step methods were applied with certain limitations, and the results were compared to those produced by other stochastic sampling-based codes. Based on the uncertainty analysis results, conclusions were drawn as to the method that is currently more viable for computing uncertainties in burnup and transient calculations.« less

Analysis of biomolecular solvation sites by 3D-RISM theory.

PubMed

Sindhikara, Daniel J; Hirata, Fumio

2013-06-06

We derive, implement, and apply equilibrium solvation site analysis for biomolecules. Our method utilizes 3D-RISM calculations to quickly obtain equilibrium solvent distributions without either necessity of simulation or limits of solvent sampling. Our analysis of these distributions extracts highest likelihood poses of solvent as well as localized entropies, enthalpies, and solvation free energies. We demonstrate our method on a structure of HIV-1 protease where excellent structural and thermodynamic data are available for comparison. Our results, obtained within minutes, show systematic agreement with available experimental data. Further, our results are in good agreement with established simulation-based solvent analysis methods. This method can be used not only for visual analysis of active site solvation but also for virtual screening methods and experimental refinement.

Shear wave speed estimation by adaptive random sample consensus method.

PubMed

Lin, Haoming; Wang, Tianfu; Chen, Siping

2014-01-01

This paper describes a new method for shear wave velocity estimation that is capable of extruding outliers automatically without preset threshold. The proposed method is an adaptive random sample consensus (ARANDSAC) and the metric used here is finding the certain percentage of inliers according to the closest distance criterion. To evaluate the method, the simulation and phantom experiment results were compared using linear regression with all points (LRWAP) and radon sum transform (RS) method. The assessment reveals that the relative biases of mean estimation are 20.00%, 4.67% and 5.33% for LRWAP, ARANDSAC and RS respectively for simulation, 23.53%, 4.08% and 1.08% for phantom experiment. The results suggested that the proposed ARANDSAC algorithm is accurate in shear wave speed estimation.

Simulation of the regional groundwater-flow system of the Menominee Indian Reservation, Wisconsin

USGS Publications Warehouse

Juckem, Paul F.; Dunning, Charles P.

2015-01-01

The likely extent of the Neopit wastewater plume was simulated by using the groundwater-flow model and Monte Carlo techniques to evaluate the sensitivity of predictive simulations to a range of model parameter values. Wastewater infiltrated from the currently operating lagoons flows predominantly south toward Tourtillotte Creek. Some of the infiltrated wastewater is simulated as having a low probability of flowing beneath Tourtillotte Creek to the nearby West Branch Wolf River. Results for the probable extent of the wastewater plume are considered to be qualitative because the method only considers advective flow and does not account for processes affecting contaminant transport in porous media. Therefore, results for the probable extent of the wastewater plume are sensitive to the number of particles used to represent flow from the lagoon and the resolution of a synthetic grid used for the analysis. Nonetheless, it is expected that the qualitative results may be of use for identifying potential downgradient areas of concern that can then be evaluated using the quantitative “area contributing recharge to wells” method or traditional contaminant-transport simulations.

Implementation of virtual models from sheet metal forming simulation into physical 3D colour models using 3D printing

NASA Astrophysics Data System (ADS)

Junk, S.

2016-08-01

Today the methods of numerical simulation of sheet metal forming offer a great diversity of possibilities for optimization in product development and in process design. However, the results from simulation are only available as virtual models. Because there are any forming tools available during the early stages of product development, physical models that could serve to represent the virtual results are therefore lacking. Physical 3D-models can be created using 3D-printing and serve as an illustration and present a better understanding of the simulation results. In this way, the results from the simulation can be made more “comprehensible” within a development team. This paper presents the possibilities of 3D-colour printing with particular consideration of the requirements regarding the implementation of sheet metal forming simulation. Using concrete examples of sheet metal forming, the manufacturing of 3D colour models will be expounded upon on the basis of simulation results.

Rapid Harmonic Analysis of Piezoelectric MEMS Resonators.

PubMed

Puder, Jonathan M; Pulskamp, Jeffrey S; Rudy, Ryan Q; Cassella, Cristian; Rinaldi, Matteo; Chen, Guofeng; Bhave, Sunil A; Polcawich, Ronald G

2018-06-01

This paper reports on a novel simulation method combining the speed of analytical evaluation with the accuracy of finite-element analysis (FEA). This method is known as the rapid analytical-FEA technique (RAFT). The ability of the RAFT to accurately predict frequency response orders of magnitude faster than conventional simulation methods while providing deeper insights into device design not possible with other types of analysis is detailed. Simulation results from the RAFT across wide bandwidths are compared to measured results of resonators fabricated with various materials, frequencies, and topologies with good agreement. These include resonators targeting beam extension, disk flexure, and Lamé beam modes. An example scaling analysis is presented and other applications enabled are discussed as well. The supplemental material includes example code for implementation in ANSYS, although any commonly employed FEA package may be used.

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.

Estimation of distributional parameters for censored trace level water quality data: 2. Verification and applications

USGS Publications Warehouse

Helsel, Dennis R.; Gilliom, Robert J.

1986-01-01

Estimates of distributional parameters (mean, standard deviation, median, interquartile range) are often desired for data sets containing censored observations. Eight methods for estimating these parameters have been evaluated by R. J. Gilliom and D. R. Helsel (this issue) using Monte Carlo simulations. To verify those findings, the same methods are now applied to actual water quality data. The best method (lowest root-mean-squared error (rmse)) over all parameters, sample sizes, and censoring levels is log probability regression (LR), the method found best in the Monte Carlo simulations. Best methods for estimating moment or percentile parameters separately are also identical to the simulations. Reliability of these estimates can be expressed as confidence intervals using rmse and bias values taken from the simulation results. Finally, a new simulation study shows that best methods for estimating uncensored sample statistics from censored data sets are identical to those for estimating population parameters. Thus this study and the companion study by Gilliom and Helsel form the basis for making the best possible estimates of either population parameters or sample statistics from censored water quality data, and for assessments of their reliability.

Development of a New 47-Group Library for the CASL Neutronics Simulators

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

Kim, Kang Seog; Williams, Mark L; Wiarda, Dorothea

The CASL core simulator MPACT is under development for the neutronics and thermal-hydraulics coupled simulation for the pressurized light water reactors. The key characteristics of the MPACT code include a subgroup method for resonance self-shielding, and a whole core solver with a 1D/2D synthesis method. The ORNL AMPX/SCALE code packages have been significantly improved to support various intermediate resonance self-shielding approximations such as the subgroup and embedded self-shielding methods. New 47-group AMPX and MPACT libraries based on ENDF/B-VII.0 have been generated for the CASL core simulator MPACT of which group structure comes from the HELIOS library. The new 47-group MPACTmore » library includes all nuclear data required for static and transient core simulations. This study discusses a detailed procedure to generate the 47-group AMPX and MPACT libraries and benchmark results for the VERA progression problems.« less

Integrating simulated teaching/learning strategies in undergraduate nursing education.

PubMed

Sinclair, Barbara; Ferguson, Karen

2009-01-01

In this article, the results of a mixed-methods study integrating the use of simulations in a nursing theory course in order to assess students' perceptions of self-efficacy for nursing practice are presented. Nursing students in an intervention group were exposed to a combination of lecture and simulation, and then asked to rate their perceptions of self-efficacy, satisfaction and effectiveness of this combined teaching and learning strategy. Based on Bandura's (1977, 1986) theory of self-efficacy, this study provides data to suggest that students' self-confidence for nursing practice may be increased through the use of simulation as a method of teaching and learning. Students also reported higher levels of satisfaction, effectiveness and consistency with their learning style when exposed to the combination of lecture and simulation than the control group, who were exposed to lecture as the only method of teaching and learning.

Field-scale simulation of chemical flooding

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

Saad, N.

1989-01-01

A three-dimensional compositional chemical flooding simulator (UTCHEM) has been improved. The new mathematical formulation, boundary conditions, and a description of the physicochemical models of the simulator are presented. This improved simulator has been used for the study of the low tension pilot project at the Big Muddy field near Casper, Wyoming. Both the tracer injection conducted prior to the injection of the chemical slug, and the chemical flooding stages of the pilot project, have been analyzed. Not only the oil recovery but also the tracers, polymer, alcohol and chloride histories have been successfully matched with field results. Simulation results indicatemore » that, for this fresh water reservoir, the salinity gradient during the preflush and the resulting calcium pickup by the surfactant slug played a major role in the success of the project. In addition, analysis of the effects of the crossflow on the performance of the pilot project indicates that, for the well spacing of the pilot, crossflow does not play as important a role as it might for a large-scale project. To improve the numerical efficiency of the simulator, a third order convective differencing scheme has been applied to the simulator. This method can be used with non-uniform mesh, and therefore is suited for simulation studies of large-scale multiwell heterogeneous reservoirs. Comparison of the results with one and two dimensional analytical solutions shows that this method is effective in eliminating numerical dispersion using relatively large grid blocks. Results of one, two and three-dimensional miscible water/tracer flow, water flooding, polymer flooding, and micellar-polymer flooding test problems, and results of grid orientation studies, are presented.« less

Combined proportional and additive residual error models in population pharmacokinetic modelling.

PubMed

Proost, Johannes H

2017-11-15

In pharmacokinetic modelling, a combined proportional and additive residual error model is often preferred over a proportional or additive residual error model. Different approaches have been proposed, but a comparison between approaches is still lacking. The theoretical background of the methods is described. Method VAR assumes that the variance of the residual error is the sum of the statistically independent proportional and additive components; this method can be coded in three ways. Method SD assumes that the standard deviation of the residual error is the sum of the proportional and additive components. Using datasets from literature and simulations based on these datasets, the methods are compared using NONMEM. The different coding of methods VAR yield identical results. Using method SD, the values of the parameters describing residual error are lower than for method VAR, but the values of the structural parameters and their inter-individual variability are hardly affected by the choice of the method. Both methods are valid approaches in combined proportional and additive residual error modelling, and selection may be based on OFV. When the result of an analysis is used for simulation purposes, it is essential that the simulation tool uses the same method as used during analysis. Copyright © 2017 Elsevier B.V. All rights reserved.

Evaluation of the Inertial Response of Variable-Speed Wind Turbines Using Advanced Simulation

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

Scholbrock, Andrew K; Muljadi, Eduard; Gevorgian, Vahan

In this paper, we focus on the temporary frequency support effect provided by wind turbine generators (WTGs) through the inertial response. With the implemented inertial control methods, the WTG is capable of increasing its active power output by releasing parts of the stored kinetic energy when the frequency excursion occurs. The active power can be boosted temporarily above the maximum power points, but the rotor speed deceleration follows and an active power output deficiency occurs during the restoration of rotor kinetic energy. We evaluate and compare the inertial response induced by two distinct inertial control methods using advanced simulation. Inmore » the first stage, the proposed inertial control methods are analyzed in offline simulation. Using an advanced wind turbine simulation program, FAST with TurbSim, the response of the researched wind turbine is comprehensively evaluated under turbulent wind conditions, and the impact on the turbine mechanical components are assessed. In the second stage, the inertial control is deployed on a real 600kW wind turbine - Controls Advanced Research Turbine, 3-bladed (CART3), which further verifies the inertial control through a hardware-in-the-loop (HIL) simulation. Various inertial control methods can be effectively evaluated based on the proposed two-stage simulation platform, which combines the offline simulation and real-time HIL simulation. The simulation results also provide insights in designing inertial control for WTGs.« less

Adaptive Beam Loading Compensation in Room Temperature Bunching Cavities

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

Edelen, J. P.; Chase, B. E.; Cullerton, E.

In this paper we present the design, simulation, and proof of principle results of an optimization based adaptive feedforward algorithm for beam-loading compensation in a high impedance room temperature cavity. We begin with an overview of prior developments in beam loading compensation. Then we discuss different techniques for adaptive beam loading compensation and why the use of Newton?s Method is of interest for this application. This is followed by simulation and initial experimental results of this method.

Numerical simulation of h-adaptive immersed boundary method for freely falling disks

NASA Astrophysics Data System (ADS)

Zhang, Pan; Xia, Zhenhua; Cai, Qingdong

2018-05-01

In this work, a freely falling disk with aspect ratio 1/10 is directly simulated by using an adaptive numerical model implemented on a parallel computation framework JASMIN. The adaptive numerical model is a combination of the h-adaptive mesh refinement technique and the implicit immersed boundary method (IBM). Our numerical results agree well with the experimental results in all of the six degrees of freedom of the disk. Furthermore, very similar vortex structures observed in the experiment were also obtained.

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.

Tools and Equipment Modeling for Automobile Interactive Assembling Operating Simulation

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

Wu Dianliang; Zhu Hongmin; Shanghai Key Laboratory of Advance Manufacturing Environment

Tools and equipment play an important role in the simulation of virtual assembly, especially in the assembly process simulation and plan. Because of variety in function and complexity in structure and manipulation, the simulation of tools and equipments remains to be a challenge for interactive assembly operation. Based on analysis of details and characteristics of interactive operations for automobile assembly, the functional requirement for tools and equipments of automobile assembly is given. Then, a unified modeling method for information expression and function realization of general tools and equipments is represented, and the handling methods of manual, semi-automatic, automatic tools andmore » equipments are discussed. Finally, the application in assembly simulation of rear suspension and front suspension of Roewe 750 automobile is given. The result shows that the modeling and handling methods are applicable in the interactive simulation of various tools and equipments, and can also be used for supporting assembly process planning in virtual environment.« less

Folding free energy surfaces of three small proteins under crowding: validation of the postprocessing method by direct simulation

NASA Astrophysics Data System (ADS)

Qin, Sanbo; Mittal, Jeetain; Zhou, Huan-Xiang

2013-08-01

We have developed a ‘postprocessing’ method for modeling biochemical processes such as protein folding under crowded conditions (Qin and Zhou 2009 Biophys. J. 97 12-19). In contrast to the direct simulation approach, in which the protein undergoing folding is simulated along with crowders, the postprocessing method requires only the folding simulation without crowders. The influence of the crowders is then obtained by taking conformations from the crowder-free simulation and calculating the free energies of transferring to the crowders. This postprocessing yields the folding free energy surface of the protein under crowding. Here the postprocessing results for the folding of three small proteins under ‘repulsive’ crowding are validated by those obtained previously by the direct simulation approach (Mittal and Best 2010 Biophys. J. 98 315-20). This validation confirms the accuracy of the postprocessing approach and highlights its distinct advantages in modeling biochemical processes under cell-like crowded conditions, such as enabling an atomistic representation of the test proteins.

Multiple point statistical simulation using uncertain (soft) conditional data

NASA Astrophysics Data System (ADS)

Hansen, Thomas Mejer; Vu, Le Thanh; Mosegaard, Klaus; Cordua, Knud Skou

2018-05-01

Geostatistical simulation methods have been used to quantify spatial variability of reservoir models since the 80s. In the last two decades, state of the art simulation methods have changed from being based on covariance-based 2-point statistics to multiple-point statistics (MPS), that allow simulation of more realistic Earth-structures. In addition, increasing amounts of geo-information (geophysical, geological, etc.) from multiple sources are being collected. This pose the problem of integration of these different sources of information, such that decisions related to reservoir models can be taken on an as informed base as possible. In principle, though difficult in practice, this can be achieved using computationally expensive Monte Carlo methods. Here we investigate the use of sequential simulation based MPS simulation methods conditional to uncertain (soft) data, as a computational efficient alternative. First, it is demonstrated that current implementations of sequential simulation based on MPS (e.g. SNESIM, ENESIM and Direct Sampling) do not account properly for uncertain conditional information, due to a combination of using only co-located information, and a random simulation path. Then, we suggest two approaches that better account for the available uncertain information. The first make use of a preferential simulation path, where more informed model parameters are visited preferentially to less informed ones. The second approach involves using non co-located uncertain information. For different types of available data, these approaches are demonstrated to produce simulation results similar to those obtained by the general Monte Carlo based approach. These methods allow MPS simulation to condition properly to uncertain (soft) data, and hence provides a computationally attractive approach for integration of information about a reservoir model.

Comparing Simulations and Observations of Galaxy Evolution: Methods for Constraining the Nature of Stellar Feedback

NASA Astrophysics Data System (ADS)

Hummels, Cameron

Computational hydrodynamical simulations are a very useful tool for understanding how galaxies form and evolve over cosmological timescales not easily revealed through observations. However, they are only useful if they reproduce the sorts of galaxies that we see in the real universe. One of the ways in which simulations of this sort tend to fail is in the prescription of stellar feedback, the process by which nascent stars return material and energy to their immediate environments. Careful treatment of this interaction in subgrid models, so-called because they operate on scales below the resolution of the simulation, is crucial for the development of realistic galaxy models. Equally important is developing effective methods for comparing simulation data against observations to ensure galaxy models which mimic reality and inform us about natural phenomena. This thesis examines the formation and evolution of galaxies and the observable characteristics of the resulting systems. We employ extensive use of cosmological hydrodynamical simulations in order to simulate and interpret the evolution of massive spiral galaxies like our own Milky Way. First, we create a method for producing synthetic photometric images of grid-based hydrodynamical models for use in a direct comparison against observations in a variety of filter bands. We apply this method to a simulation of a cluster of galaxies to investigate the nature of the red-sequence/blue-cloud dichotomy in the galaxy color-magnitude diagram. Second, we implement several subgrid models governing the complex behavior of gas and stars on small scales in our galaxy models. Several numerical simulations are conducted with similar initial conditions, where we systematically vary the subgrid models, afterward assessing their efficacy through comparisons of their internal kinematics with observed systems. Third, we generate an additional method to compare observations with simulations, focusing on the tenuous circumgalactic medium. Informed by our previous studies, we investigate the sensitivity of this new mode of comparison to hydrodynamical subgrid prescription. Finally, we synthesize the results of these studies and identify future avenues of research.

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.

Numerical simulation of pressure fluctuation in 1000MW Francis turbine under small opening condition

NASA Astrophysics Data System (ADS)

Gong, R. Z.; Wang, H. G.; Yao, Y.; Shu, L. F.; Huang, Y. J.

2012-11-01

In order to study the cause of abnormal vibration in large Francis turbine under small opening condition, CFD method was adopted to analyze the flow filed and pressure fluctuation. Numerical simulation was performed on the commercial CFD code Ansys FLUENT 12, using DES method. After an effective validation of the computation result, the flow behaviour of internal flow field under small opening condition is analyzed. Pressure fluctuation in different working mode is obtained by unsteady CFD simulation, and results is compared to study its change. Radial force fluctuation is also analyzed. The result shows that the unstable flow under small opening condition leads to an increase of turbine instability in reverse pump mode, and is one possible reason of the abnormal oscillation.

Numerical experiments in homogeneous turbulence

NASA Technical Reports Server (NTRS)

Rogallo, R. S.

1981-01-01

The direct simulation methods developed by Orszag and Patternson (1972) for isotropic turbulence were extended to homogeneous turbulence in an incompressible fluid subjected to uniform deformation or rotation. The results of simulations for irrotational strain (plane and axisymmetric), shear, rotation, and relaxation toward isotropy following axisymmetric strain are compared with linear theory and experimental data. Emphasis is placed on the shear flow because of its importance and because of the availability of accurate and detailed experimental data. The computed results are used to assess the accuracy of two popular models used in the closure of the Reynolds-stress equations. Data from a variety of the computed fields and the details of the numerical methods used in the simulation are also presented.

Numerical Simulation of the Detonation of Condensed Explosives

NASA Astrophysics Data System (ADS)

Wang, Cheng; Ye, Ting; Ning, Jianguo

Detonation process of a condensed explosive was simulated using a finite difference method. Euler equations were applied to describe the detonation flow field, an ignition and growth model for the chemical reaction and Jones-Wilkins-Lee (JWL) equations of state for the state of explosives and detonation products. Based on the simple mixture rule that assumes the reacting explosives to be a mixture of the reactant and product components, 1D and 2D codes were developed to simulate the detonation process of high explosive PBX9404. The numerical results are in good agreement with the experimental results, which demonstrates that the finite difference method, mixture rule and chemical reaction proposed in this paper are adequate and feasible.

Design and application of 3D-printed stepless beam modulators in proton therapy

NASA Astrophysics Data System (ADS)

Lindsay, C.; Kumlin, J.; Martinez, D. M.; Jirasek, A.; Hoehr, C.

2016-06-01

A new method for the design of stepless beam modulators for proton therapy is described and verified. Simulations of the classic designs are compared against the stepless method for various modulation widths which are clinically applicable in proton eye therapy. Three modulator wheels were printed using a Stratasys Objet30 3D printer. The resulting depth dose distributions showed improved uniformity over the classic stepped designs. Simulated results imply a possible improvement in distal penumbra width; however, more accurate measurements are needed to fully verify this effect. Lastly, simulations were done to model bio-equivalence to Co-60 cell kill. A wheel was successfully designed to flatten this metric.

Development and test of different methods to improve the description and NO{sub x} emissions in staged combustion

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

Brink, A.; Kilpinen, P.; Hupa, M.

1996-01-01

Two methods to improve the modeling of NO{sub x} emissions in numerical flow simulation of combustion are investigated. The models used are a reduced mechanism for nitrogen chemistry in methane combustion and a new model based on regression analysis of perfectly stirred reactor simulations using detailed comprehensive reaction kinetics. The applicability of the methods to numerical flow simulation of practical furnaces, especially in the near burner region, is tested against experimental data from a pulverized coal fired single burner furnace. The results are also compared to those obtained using a commonly used description for the overall reaction rate of NO.

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.'

WRF nested large-eddy simulations of deep convection during SEAC4RS

NASA Astrophysics Data System (ADS)

Heath, Nicholas Kyle

Deep convection is an important component of atmospheric circulations that affects many aspects of weather and climate. Therefore, improved understanding and realistic simulations of deep convection are critical to both operational and climate forecasts. Large-eddy simulations (LESs) often are used with observations to enhance understanding of convective processes. This study develops and evaluates a nested-LES method using the Weather Research and Forecasting (WRF) model. Our goal is to evaluate the extent to which the WRF nested-LES approach is useful for studying deep convection during a real-world case. The method was applied on 2 September 2013, a day of continental convection having a robust set of ground and airborne data available for evaluation. A three domain mesoscale WRF simulation is run first. Then, the finest mesoscale output (1.35 km grid length) is used to separately drive nested-LES domains with grid lengths of 450 and 150 m. Results reveal that the nested-LES approach reasonably simulates a broad spectrum of observations, from reflectivity distributions to vertical velocity profiles, during the study period. However, reducing the grid spacing does not necessarily improve results for our case, with the 450 m simulation outperforming the 150 m version. We find that simulated updrafts in the 150 m simulation are too narrow to overcome the negative effects of entrainment, thereby generating convection that is weaker than observed. Increasing the sub-grid mixing length in the 150 m simulation leads to deeper, more realistic convection, but comes at the expense of delaying the onset of the convection. Overall, results show that both the 450 m and 150 m simulations are influenced considerably by the choice of sub-grid mixing length used in the LES turbulence closure. Finally, the simulations and observations are used to study the processes forcing strong midlevel cloud-edge downdrafts that were observed on 2 September. Results suggest that these downdrafts are forced by evaporative cooling due to mixing near cloud edge and by vertical perturbation pressure gradient forces acting to restore mass continuity around neighboring updrafts. We conclude that the WRF nested-LES approach provides an effective method for studying deep convection for our real-world case. The method can be used to provide insight into physical processes that are important to understanding observations. The WRF nested-LES approach could be adapted for other case studies in which high-resolution observations are available for validation.

AGR-1 Thermocouple Data Analysis

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

Jeff Einerson

2012-05-01

This report documents an effort to analyze measured and simulated data obtained in the Advanced Gas Reactor (AGR) fuel irradiation test program conducted in the INL's Advanced Test Reactor (ATR) to support the Next Generation Nuclear Plant (NGNP) R&D program. The work follows up on a previous study (Pham and Einerson, 2010), in which statistical analysis methods were applied for AGR-1 thermocouple data qualification. The present work exercises the idea that, while recognizing uncertainties inherent in physics and thermal simulations of the AGR-1 test, results of the numerical simulations can be used in combination with the statistical analysis methods tomore » further improve qualification of measured data. Additionally, the combined analysis of measured and simulation data can generate insights about simulation model uncertainty that can be useful for model improvement. This report also describes an experimental control procedure to maintain fuel target temperature in the future AGR tests using regression relationships that include simulation results. The report is organized into four chapters. Chapter 1 introduces the AGR Fuel Development and Qualification program, AGR-1 test configuration and test procedure, overview of AGR-1 measured data, and overview of physics and thermal simulation, including modeling assumptions and uncertainties. A brief summary of statistical analysis methods developed in (Pham and Einerson 2010) for AGR-1 measured data qualification within NGNP Data Management and Analysis System (NDMAS) is also included for completeness. Chapters 2-3 describe and discuss cases, in which the combined use of experimental and simulation data is realized. A set of issues associated with measurement and modeling uncertainties resulted from the combined analysis are identified. This includes demonstration that such a combined analysis led to important insights for reducing uncertainty in presentation of AGR-1 measured data (Chapter 2) and interpretation of simulation results (Chapter 3). The statistics-based simulation-aided experimental control procedure described for the future AGR tests is developed and demonstrated in Chapter 4. The procedure for controlling the target fuel temperature (capsule peak or average) is based on regression functions of thermocouple readings and other relevant parameters and accounting for possible changes in both physical and thermal conditions and in instrument performance.« less

Correlation of Simulation Examination to Written Test Scores for Advanced Cardiac Life Support Testing: Prospective Cohort Study.

PubMed

Strom, Suzanne L; Anderson, Craig L; Yang, Luanna; Canales, Cecilia; Amin, Alpesh; Lotfipour, Shahram; McCoy, C Eric; Osborn, Megan Boysen; Langdorf, Mark I

2015-11-01

Traditional Advanced Cardiac Life Support (ACLS) courses are evaluated using written multiple-choice tests. High-fidelity simulation is a widely used adjunct to didactic content, and has been used in many specialties as a training resource as well as an evaluative tool. There are no data to our knowledge that compare simulation examination scores with written test scores for ACLS courses. To compare and correlate a novel high-fidelity simulation-based evaluation with traditional written testing for senior medical students in an ACLS course. We performed a prospective cohort study to determine the correlation between simulation-based evaluation and traditional written testing in a medical school simulation center. Students were tested on a standard acute coronary syndrome/ventricular fibrillation cardiac arrest scenario. Our primary outcome measure was correlation of exam results for 19 volunteer fourth-year medical students after a 32-hour ACLS-based Resuscitation Boot Camp course. Our secondary outcome was comparison of simulation-based vs. written outcome scores. The composite average score on the written evaluation was substantially higher (93.6%) than the simulation performance score (81.3%, absolute difference 12.3%, 95% CI [10.6-14.0%], p<0.00005). We found a statistically significant moderate correlation between simulation scenario test performance and traditional written testing (Pearson r=0.48, p=0.04), validating the new evaluation method. Simulation-based ACLS evaluation methods correlate with traditional written testing and demonstrate resuscitation knowledge and skills. Simulation may be a more discriminating and challenging testing method, as students scored higher on written evaluation methods compared to simulation.

Multi-pass Monte Carlo simulation method in nuclear transmutations.

PubMed

Mateescu, Liviu; Kadambi, N Prasad; Ravindra, Nuggehalli M

2016-12-01

Monte Carlo methods, in their direct brute simulation incarnation, bring realistic results if the involved probabilities, be they geometrical or otherwise, remain constant for the duration of the simulation. However, there are physical setups where the evolution of the simulation represents a modification of the simulated system itself. Chief among such evolving simulated systems are the activation/transmutation setups. That is, the simulation starts with a given set of probabilities, which are determined by the geometry of the system, the components and by the microscopic interaction cross-sections. However, the relative weight of the components of the system changes along with the steps of the simulation. A natural measure would be adjusting probabilities after every step of the simulation. On the other hand, the physical system has typically a number of components of the order of Avogadro's number, usually 10 25 or 10 26 members. A simulation step changes the characteristics for just a few of these members; a probability will therefore shift by a quantity of 1/10 25 . Such a change cannot be accounted for within a simulation, because then the simulation should have then a number of at least 10 28 steps in order to have some significance. This is not feasible, of course. For our computing devices, a simulation of one million steps is comfortable, but a further order of magnitude becomes too big a stretch for the computing resources. We propose here a method of dealing with the changing probabilities, leading to the increasing of the precision. This method is intended as a fast approximating approach, and also as a simple introduction (for the benefit of students) in the very branched subject of Monte Carlo simulations vis-à-vis nuclear reactors. Copyright © 2016 Elsevier Ltd. All rights reserved.

Numerical simulation and analysis for low-frequency rock physics measurements

NASA Astrophysics Data System (ADS)

Dong, Chunhui; Tang, Genyang; Wang, Shangxu; He, Yanxiao

2017-10-01

In recent years, several experimental methods have been introduced to measure the elastic parameters of rocks in the relatively low-frequency range, such as differential acoustic resonance spectroscopy (DARS) and stress-strain measurement. It is necessary to verify the validity and feasibility of the applied measurement method and to quantify the sources and levels of measurement error. Relying solely on the laboratory measurements, however, we cannot evaluate the complete wavefield variation in the apparatus. Numerical simulations of elastic wave propagation, on the other hand, are used to model the wavefield distribution and physical processes in the measurement systems, and to verify the measurement theory and analyze the measurement results. In this paper we provide a numerical simulation method to investigate the acoustic waveform response of the DARS system and the quasi-static responses of the stress-strain system, both of which use axisymmetric apparatus. We applied this method to parameterize the properties of the rock samples, the sample locations and the sensor (hydrophone and strain gauges) locations and simulate the measurement results, i.e. resonance frequencies and axial and radial strains on the sample surface, from the modeled wavefield following the physical experiments. Rock physical parameters were estimated by inversion or direct processing of these data, and showed a perfect match with the true values, thus verifying the validity of the experimental measurements. Error analysis was also conducted for the DARS system with 18 numerical samples, and the sources and levels of error are discussed. In particular, we propose an inversion method for estimating both density and compressibility of these samples. The modeled results also showed fairly good agreement with the real experiment results, justifying the effectiveness and feasibility of our modeling method.

Simulation of land use change in the three gorges reservoir area based on CART-CA

NASA Astrophysics Data System (ADS)

Yuan, Min

2018-05-01

This study proposes a new method to simulate spatiotemporal complex multiple land uses by using classification and regression tree algorithm (CART) based CA model. In this model, we use classification and regression tree algorithm to calculate land class conversion probability, and combine neighborhood factor, random factor to extract cellular transformation rules. The overall Kappa coefficient is 0.8014 and the overall accuracy is 0.8821 in the land dynamic simulation results of the three gorges reservoir area from 2000 to 2010, and the simulation results are satisfactory.

Simulation Training: Evaluating the Instructor’s Contribution to a Wizard of Oz Simulator in Obstetrics and Gynecology Ultrasound Training

PubMed Central

Tepper, Ronnie

2017-01-01

Background Workplaces today demand graduates who are prepared with field-specific knowledge, advanced social skills, problem-solving skills, and integration capabilities. Meeting these goals with didactic learning (DL) is becoming increasingly difficult. Enhanced training methods that would better prepare tomorrow’s graduates must be more engaging and game-like, such as feedback based e-learning or simulation-based training, while saving time. Empirical evidence regarding the effectiveness of advanced learning methods is lacking. Objective quantitative research comparing advanced training methods with DL is sparse. Objectives This quantitative study assessed the effectiveness of a computerized interactive simulator coupled with an instructor who monitored students’ progress and provided Web-based immediate feedback. Methods A low-cost, globally accessible, telemedicine simulator, developed at the Technion—Israel Institute of Technology, Haifa, Israel—was used. A previous study in the field of interventional cardiology, evaluating the efficacy of the simulator to enhanced learning via knowledge exams, presented promising results of average scores varying from 94% after training and 54% before training (n=20) with P<.001. Two independent experiments involving obstetrics and gynecology (Ob-Gyn) physicians and senior ultrasound sonographers, with 32 subjects, were conducted using a new interactive concept of the WOZ (Wizard of OZ) simulator platform. The contribution of an instructor to learning outcomes was evaluated by comparing students’ knowledge before and after each interactive instructor-led session as well as after fully automated e-learning in the field of Ob-Gyn. Results from objective knowledge tests were analyzed using hypothesis testing and model fitting. Results A significant advantage (P=.01) was found in favor of the WOZ training approach. Content type and training audience were not significant. Conclusions This study evaluated the contribution of an integrated teaching environment using a computerized interactive simulator, with an instructor providing immediate Web-based immediate feedback to trainees. Involvement of an instructor in the simulation-based training process provided better learning outcomes that varied training content and trainee populations did not affect the overall learning gains. PMID:28432039

Simplified Predictive Models for CO 2 Sequestration Performance Assessment: Research Topical Report on Task #4 - Reduced-Order Method (ROM) Based Models

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

Mishra, Srikanta; Jin, Larry; He, Jincong

2015-06-30

Reduced-order models provide a means for greatly accelerating the detailed simulations that will be required to manage CO 2 storage operations. In this work, we investigate the use of one such method, POD-TPWL, which has previously been shown to be effective in oil reservoir simulation problems. This method combines trajectory piecewise linearization (TPWL), in which the solution to a new (test) problem is represented through a linearization around the solution to a previously-simulated (training) problem, with proper orthogonal decomposition (POD), which enables solution states to be expressed in terms of a relatively small number of parameters. We describe the applicationmore » of POD-TPWL for CO 2-water systems simulated using a compositional procedure. Stanford’s Automatic Differentiation-based General Purpose Research Simulator (AD-GPRS) performs the full-order training simulations and provides the output (derivative matrices and system states) required by the POD-TPWL method. A new POD-TPWL capability introduced in this work is the use of horizontal injection wells that operate under rate (rather than bottom-hole pressure) control. Simulation results are presented for CO 2 injection into a synthetic aquifer and into a simplified model of the Mount Simon formation. Test cases involve the use of time-varying well controls that differ from those used in training runs. Results of reasonable accuracy are consistently achieved for relevant well quantities. Runtime speedups of around a factor of 370 relative to full- order AD-GPRS simulations are achieved, though the preprocessing needed for POD-TPWL model construction corresponds to the computational requirements for about 2.3 full-order simulation runs. A preliminary treatment for POD-TPWL modeling in which test cases differ from training runs in terms of geological parameters (rather than well controls) is also presented. Results in this case involve only small differences between training and test runs, though they do demonstrate that the approach is able to capture basic solution trends. The impact of some of the detailed numerical treatments within the POD-TPWL formulation is considered in an Appendix.« less

A point-by-point multi-scale surface temperature reconstruction method and tests by pseudo proxy experiments

NASA Astrophysics Data System (ADS)

Chen, X.

2016-12-01

This study present a multi-scale approach combining Mode Decomposition and Variance Matching (MDVM) method and basic process of Point-by-Point Regression (PPR) method. Different from the widely applied PPR method, the scanning radius for each grid box, were re-calculated considering the impact from topography (i.e. mean altitudes and fluctuations). Thus, appropriate proxy records were selected to be candidates for reconstruction. The results of this multi-scale methodology could not only provide the reconstructed gridded temperature, but also the corresponding uncertainties of the four typical timescales. In addition, this method can bring in another advantage that spatial distribution of the uncertainty for different scales could be quantified. To interpreting the necessity of scale separation in calibration, with proxy records location over Eastern Asia, we perform two sets of pseudo proxy experiments (PPEs) based on different ensembles of climate model simulation. One consist of 7 simulated results by 5 models (BCC-CSM1-1, CSIRO-MK3L-1-2, HadCM3, MPI-ESM-P, and Giss-E2-R) of the "past1000" simulation from Coupled Model Intercomparison Project Phase 5. The other is based on the simulations of Community Earth System Model Last Millennium Ensemble (CESM-LME). The pseudo-records network were obtained by adding the white noise with signal-to-noise ratio (SNR) increasing from 0.1 to 1.0 to the simulated true state and the locations mainly followed the PAGES-2k network in Asia. Totally, 400 years (1601-2000) simulation was used for calibration and 600 years (1001-1600) for verification. The reconstructed results were evaluated by three metrics 1) root mean squared error (RMSE), 2) correlation and 3) reduction of error (RE) score. The PPE verification results have shown that, in comparison with ordinary linear calibration method (variance matching), the RMSE and RE score of PPR-MDVM are improved, especially for the area with sparse proxy records. To be noted, in some periods with large volcanic activities, the RMSE of MDVM get larger than VM for higher SNR cases. It should be inferred that the volcanic eruptions might blur the intrinsic characteristics of multi-scales variabilities of the climate system and the MDVM method would show less advantage in that case.

Modeling and simulation of different and representative engineering problems using Network Simulation Method

PubMed Central

2018-01-01

Mathematical models simulating different and representative engineering problem, atomic dry friction, the moving front problems and elastic and solid mechanics are presented in the form of a set of non-linear, coupled or not coupled differential equations. For different parameters values that influence the solution, the problem is numerically solved by the network method, which provides all the variables of the problems. Although the model is extremely sensitive to the above parameters, no assumptions are considered as regards the linearization of the variables. The design of the models, which are run on standard electrical circuit simulation software, is explained in detail. The network model results are compared with common numerical methods or experimental data, published in the scientific literature, to show the reliability of the model. PMID:29518121

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.

Modeling and simulation of different and representative engineering problems using Network Simulation Method.

PubMed

Sánchez-Pérez, J F; Marín, F; Morales, J L; Cánovas, M; Alhama, F

2018-01-01

Mathematical models simulating different and representative engineering problem, atomic dry friction, the moving front problems and elastic and solid mechanics are presented in the form of a set of non-linear, coupled or not coupled differential equations. For different parameters values that influence the solution, the problem is numerically solved by the network method, which provides all the variables of the problems. Although the model is extremely sensitive to the above parameters, no assumptions are considered as regards the linearization of the variables. The design of the models, which are run on standard electrical circuit simulation software, is explained in detail. The network model results are compared with common numerical methods or experimental data, published in the scientific literature, to show the reliability of the model.

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.

Shock-induced transformations in crystalline RDX: a uniaxial constant-stress Hugoniostat molecular dynamics simulation study.

PubMed

Bedrov, Dmitry; Hooper, Justin B; Smith, Grant D; Sewell, Thomas D

2009-07-21

Molecular dynamics (MD) simulations of uniaxial shock compression along the [100] and [001] directions in the alpha polymorph of hexahydro-1,3,5-trinitro-1,3,5-triazine (alpha-RDX) have been conducted over a wide range of shock pressures using the uniaxial constant stress Hugoniostat method [Ravelo et al., Phys. Rev. B 70, 014103 (2004)]. We demonstrate that the Hugoniostat method is suitable for studying shock compression in atomic-scale models of energetic materials without the necessity to consider the extremely large simulation cells required for an explicit shock wave simulation. Specifically, direct comparison of results obtained using the Hugoniostat approach to those reported by Thompson and co-workers [Phys. Rev. B 78, 014107 (2008)] based on large-scale MD simulations of shocks using the shock front absorbing boundary condition (SFABC) approach indicates that Hugoniostat simulations of systems containing several thousand molecules reproduced the salient features observed in the SFABC simulations involving roughly a quarter-million molecules, namely, nucleation and growth of nanoscale shear bands for shocks propagating along the [100] direction and the polymorphic alpha-gamma phase transition for shocks directed along the [001] direction. The Hugoniostat simulations yielded predictions of the Hugoniot elastic limit for the [100] shock direction consistent with SFABC simulation results.

Generating Virtual Patients by Multivariate and Discrete Re-Sampling Techniques.

PubMed

Teutonico, D; Musuamba, F; Maas, H J; Facius, A; Yang, S; Danhof, M; Della Pasqua, O

2015-10-01

Clinical Trial Simulations (CTS) are a valuable tool for decision-making during drug development. However, to obtain realistic simulation scenarios, the patients included in the CTS must be representative of the target population. This is particularly important when covariate effects exist that may affect the outcome of a trial. The objective of our investigation was to evaluate and compare CTS results using re-sampling from a population pool and multivariate distributions to simulate patient covariates. COPD was selected as paradigm disease for the purposes of our analysis, FEV1 was used as response measure and the effects of a hypothetical intervention were evaluated in different populations in order to assess the predictive performance of the two methods. Our results show that the multivariate distribution method produces realistic covariate correlations, comparable to the real population. Moreover, it allows simulation of patient characteristics beyond the limits of inclusion and exclusion criteria in historical protocols. Both methods, discrete resampling and multivariate distribution generate realistic pools of virtual patients. However the use of a multivariate distribution enable more flexible simulation scenarios since it is not necessarily bound to the existing covariate combinations in the available clinical data sets.

A broken promise: microbiome differential abundance methods do not control the false discovery rate.

PubMed

Hawinkel, Stijn; Mattiello, Federico; Bijnens, Luc; Thas, Olivier

2017-08-22

High-throughput sequencing technologies allow easy characterization of the human microbiome, but the statistical methods to analyze microbiome data are still in their infancy. Differential abundance methods aim at detecting associations between the abundances of bacterial species and subject grouping factors. The results of such methods are important to identify the microbiome as a prognostic or diagnostic biomarker or to demonstrate efficacy of prodrug or antibiotic drugs. Because of a lack of benchmarking studies in the microbiome field, no consensus exists on the performance of the statistical methods. We have compared a large number of popular methods through extensive parametric and nonparametric simulation as well as real data shuffling algorithms. The results are consistent over the different approaches and all point to an alarming excess of false discoveries. This raises great doubts about the reliability of discoveries in past studies and imperils reproducibility of microbiome experiments. To further improve method benchmarking, we introduce a new simulation tool that allows to generate correlated count data following any univariate count distribution; the correlation structure may be inferred from real data. Most simulation studies discard the correlation between species, but our results indicate that this correlation can negatively affect the performance of statistical methods. © The Author 2017. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Convergence studies in meshfree peridynamic simulations

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

Seleson, Pablo; Littlewood, David J.

2016-04-15

Meshfree methods are commonly applied to discretize peridynamic models, particularly in numerical simulations of engineering problems. Such methods discretize peridynamic bodies using a set of nodes with characteristic volume, leading to particle-based descriptions of systems. In this article, we perform convergence studies of static peridynamic problems. We show that commonly used meshfree methods in peridynamics suffer from accuracy and convergence issues, due to a rough approximation of the contribution to the internal force density of nodes near the boundary of the neighborhood of a given node. We propose two methods to improve meshfree peridynamic simulations. The first method uses accuratemore » computations of volumes of intersections between neighbor cells and the neighborhood of a given node, referred to as partial volumes. The second method employs smooth influence functions with a finite support within peridynamic kernels. Numerical results demonstrate great improvements in accuracy and convergence of peridynamic numerical solutions, when using the proposed methods.« less

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.

VERA Core Simulator Methodology for PWR Cycle Depletion

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

Kochunas, Brendan; Collins, Benjamin S; Jabaay, Daniel

2015-01-01

This paper describes the methodology developed and implemented in MPACT for performing high-fidelity pressurized water reactor (PWR) multi-cycle core physics calculations. MPACT is being developed primarily for application within the Consortium for the Advanced Simulation of Light Water Reactors (CASL) as one of the main components of the VERA Core Simulator, the others being COBRA-TF and ORIGEN. The methods summarized in this paper include a methodology for performing resonance self-shielding and computing macroscopic cross sections, 2-D/1-D transport, nuclide depletion, thermal-hydraulic feedback, and other supporting methods. These methods represent a minimal set needed to simulate high-fidelity models of a realistic nuclearmore » reactor. Results demonstrating this are presented from the simulation of a realistic model of the first cycle of Watts Bar Unit 1. The simulation, which approximates the cycle operation, is observed to be within 50 ppm boron (ppmB) reactivity for all simulated points in the cycle and approximately 15 ppmB for a consistent statepoint. The verification and validation of the PWR cycle depletion capability in MPACT is the focus of two companion papers.« less

Numerical integration of detector response functions via Monte Carlo simulations

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

Kelly, Keegan John; O'Donnell, John M.; Gomez, Jaime A.

Calculations of detector response functions are complicated because they include the intricacies of signal creation from the detector itself as well as a complex interplay between the detector, the particle-emitting target, and the entire experimental environment. As such, these functions are typically only accessible through time-consuming Monte Carlo simulations. Furthermore, the output of thousands of Monte Carlo simulations can be necessary in order to extract a physics result from a single experiment. Here we describe a method to obtain a full description of the detector response function using Monte Carlo simulations. We also show that a response function calculated inmore » this way can be used to create Monte Carlo simulation output spectra a factor of ~1000× faster than running a new Monte Carlo simulation. A detailed discussion of the proper treatment of uncertainties when using this and other similar methods is provided as well. Here, this method is demonstrated and tested using simulated data from the Chi-Nu experiment, which measures prompt fission neutron spectra at the Los Alamos Neutron Science Center.« less

Numerical integration of detector response functions via Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Kelly, K. J.; O'Donnell, J. M.; Gomez, J. A.; Taddeucci, T. N.; Devlin, M.; Haight, R. C.; White, M. C.; Mosby, S. M.; Neudecker, D.; Buckner, M. Q.; Wu, C. Y.; Lee, H. Y.

2017-09-01

Calculations of detector response functions are complicated because they include the intricacies of signal creation from the detector itself as well as a complex interplay between the detector, the particle-emitting target, and the entire experimental environment. As such, these functions are typically only accessible through time-consuming Monte Carlo simulations. Furthermore, the output of thousands of Monte Carlo simulations can be necessary in order to extract a physics result from a single experiment. Here we describe a method to obtain a full description of the detector response function using Monte Carlo simulations. We also show that a response function calculated in this way can be used to create Monte Carlo simulation output spectra a factor of ∼ 1000 × faster than running a new Monte Carlo simulation. A detailed discussion of the proper treatment of uncertainties when using this and other similar methods is provided as well. This method is demonstrated and tested using simulated data from the Chi-Nu experiment, which measures prompt fission neutron spectra at the Los Alamos Neutron Science Center.

Numerical integration of detector response functions via Monte Carlo simulations

DOE PAGES

Kelly, Keegan John; O'Donnell, John M.; Gomez, Jaime A.; ...

2017-06-13

Calculations of detector response functions are complicated because they include the intricacies of signal creation from the detector itself as well as a complex interplay between the detector, the particle-emitting target, and the entire experimental environment. As such, these functions are typically only accessible through time-consuming Monte Carlo simulations. Furthermore, the output of thousands of Monte Carlo simulations can be necessary in order to extract a physics result from a single experiment. Here we describe a method to obtain a full description of the detector response function using Monte Carlo simulations. We also show that a response function calculated inmore » this way can be used to create Monte Carlo simulation output spectra a factor of ~1000× faster than running a new Monte Carlo simulation. A detailed discussion of the proper treatment of uncertainties when using this and other similar methods is provided as well. Here, this method is demonstrated and tested using simulated data from the Chi-Nu experiment, which measures prompt fission neutron spectra at the Los Alamos Neutron Science Center.« less

A Wigner-based ray-tracing method for imaging simulations

NASA Astrophysics Data System (ADS)

Mout, B. M.; Wick, M.; Bociort, F.; Urbach, H. P.

2015-09-01

The Wigner Distribution Function (WDF) forms an alternative representation of the optical field. It can be a valuable tool for understanding and classifying optical systems. Furthermore, it possesses properties that make it suitable for optical simulations: both the intensity and the angular spectrum can be easily obtained from the WDF and the WDF remains constant along the paths of paraxial geometrical rays. In this study we use these properties by implementing a numerical Wigner-Based Ray-Tracing method (WBRT) to simulate diffraction effects at apertures in free-space and in imaging systems. Both paraxial and non-paraxial systems are considered and the results are compared with numerical implementations of the Rayleigh-Sommerfeld and Fresnel diffraction integrals to investigate the limits of the applicability of this approach. The results of the different methods are in good agreement when simulating free-space diffraction or calculating point spread functions (PSFs) for aberration-free imaging systems, even at numerical apertures exceeding the paraxial regime. For imaging systems with aberrations, the PSFs of WBRT diverge from the results using diffraction integrals. For larger aberrations WBRT predicts negative intensities, suggesting that this model is unable to deal with aberrations.

Measurement with microscopic MRI and simulation of flow in different aneurysm models.

PubMed

Edelhoff, Daniel; Walczak, Lars; Frank, Frauke; Heil, Marvin; Schmitz, Inge; Weichert, Frank; Suter, Dieter

2015-10-01

The impact and the development of aneurysms depend to a significant degree on the exchange of liquid between the regular vessel and the pathological extension. A better understanding of this process will lead to improved prediction capabilities. The aim of the current study was to investigate fluid-exchange in aneurysm models of different complexities by combining microscopic magnetic resonance measurements with numerical simulations. In order to evaluate the accuracy and applicability of these methods, the fluid-exchange process between the unaltered vessel lumen and the aneurysm phantoms was analyzed quantitatively using high spatial resolution. Magnetic resonance flow imaging was used to visualize fluid-exchange in two different models produced with a 3D printer. One model of an aneurysm was based on histological findings. The flow distribution in the different models was measured on a microscopic scale using time of flight magnetic resonance imaging. The whole experiment was simulated using fast graphics processing unit-based numerical simulations. The obtained simulation results were compared qualitatively and quantitatively with the magnetic resonance imaging measurements, taking into account flow and spin-lattice relaxation. The results of both presented methods compared well for the used aneurysm models and the chosen flow distributions. The results from the fluid-exchange analysis showed comparable characteristics concerning measurement and simulation. Similar symmetry behavior was observed. Based on these results, the amount of fluid-exchange was calculated. Depending on the geometry of the models, 7% to 45% of the liquid was exchanged per second. The result of the numerical simulations coincides well with the experimentally determined velocity field. The rate of fluid-exchange between vessel and aneurysm was well-predicted. Hence, the results obtained by simulation could be validated by the experiment. The observed deviations can be caused by the noise in the measurement and by the limited resolution of the simulation. The resulting differences are small enough to allow reliable predictions of the flow distribution in vessels with stents and for pulsed blood flow.

Investigation of 2‐stage meta‐analysis methods for joint longitudinal and time‐to‐event data through simulation and real data application

PubMed Central

Tudur Smith, Catrin; Gueyffier, François; Kolamunnage‐Dona, Ruwanthi

2017-01-01

Background Joint modelling of longitudinal and time‐to‐event data is often preferred over separate longitudinal or time‐to‐event analyses as it can account for study dropout, error in longitudinally measured covariates, and correlation between longitudinal and time‐to‐event outcomes. The joint modelling literature focuses mainly on the analysis of single studies with no methods currently available for the meta‐analysis of joint model estimates from multiple studies. Methods We propose a 2‐stage method for meta‐analysis of joint model estimates. These methods are applied to the INDANA dataset to combine joint model estimates of systolic blood pressure with time to death, time to myocardial infarction, and time to stroke. Results are compared to meta‐analyses of separate longitudinal or time‐to‐event models. A simulation study is conducted to contrast separate versus joint analyses over a range of scenarios. Results Using the real dataset, similar results were obtained by using the separate and joint analyses. However, the simulation study indicated a benefit of use of joint rather than separate methods in a meta‐analytic setting where association exists between the longitudinal and time‐to‐event outcomes. Conclusions Where evidence of association between longitudinal and time‐to‐event outcomes exists, results from joint models over standalone analyses should be pooled in 2‐stage meta‐analyses. PMID:29250814

Emergent surgical airway: comparison of the three-step method and conventional cricothyroidotomy utilizing high-fidelity simulation.

PubMed

Quick, Jacob A; MacIntyre, Allan D; Barnes, Stephen L

2014-02-01

Surgical airway creation has a high potential for disaster. Conventional methods can be cumbersome and require special instruments. A simple method utilizing three steps and readily available equipment exists, but has yet to be adequately tested. Our objective was to compare conventional cricothyroidotomy with the three-step method utilizing high-fidelity simulation. Utilizing a high-fidelity simulator, 12 experienced flight nurses and paramedics performed both methods after a didactic lecture, simulator briefing, and demonstration of each technique. Six participants performed the three-step method first, and the remaining 6 performed the conventional method first. Each participant was filmed and timed. We analyzed videos with respect to the number of hand repositions, number of airway instrumentations, and technical complications. Times to successful completion were measured from incision to balloon inflation. The three-step method was completed faster (52.1 s vs. 87.3 s; p = 0.007) as compared with conventional surgical cricothyroidotomy. The two methods did not differ statistically regarding number of hand movements (3.75 vs. 5.25; p = 0.12) or instrumentations of the airway (1.08 vs. 1.33; p = 0.07). The three-step method resulted in 100% successful airway placement on the first attempt, compared with 75% of the conventional method (p = 0.11). Technical complications occurred more with the conventional method (33% vs. 0%; p = 0.05). The three-step method, using an elastic bougie with an endotracheal tube, was shown to require fewer total hand movements, took less time to complete, resulted in more successful airway placement, and had fewer complications compared with traditional cricothyroidotomy. Published by Elsevier Inc.

Error simulation of paired-comparison-based scaling methods

NASA Astrophysics Data System (ADS)

Cui, Chengwu

2000-12-01

Subjective image quality measurement usually resorts to psycho physical scaling. However, it is difficult to evaluate the inherent precision of these scaling methods. Without knowing the potential errors of the measurement, subsequent use of the data can be misleading. In this paper, the errors on scaled values derived form paired comparison based scaling methods are simulated with randomly introduced proportion of choice errors that follow the binomial distribution. Simulation results are given for various combinations of the number of stimuli and the sampling size. The errors are presented in the form of average standard deviation of the scaled values and can be fitted reasonably well with an empirical equation that can be sued for scaling error estimation and measurement design. The simulation proves paired comparison based scaling methods can have large errors on the derived scaled values when the sampling size and the number of stimuli are small. Examples are also given to show the potential errors on actually scaled values of color image prints as measured by the method of paired comparison.

Simulation of Plasma Jet Merger and Liner Formation within the PLX- α Project

NASA Astrophysics Data System (ADS)

Samulyak, Roman; Chen, Hsin-Chiang; Shih, Wen; Hsu, Scott

2015-11-01

Detailed numerical studies of the propagation and merger of high Mach number argon plasma jets and the formation of plasma liners have been performed using the newly developed method of Lagrangian particles (LP). The LP method significantly improves accuracy and mathematical rigor of common particle-based numerical methods such as smooth particle hydrodynamics while preserving their main advantages compared to grid-based methods. A brief overview of the LP method will be presented. The Lagrangian particle code implements main relevant physics models such as an equation of state for argon undergoing atomic physics transformation, radiation losses in thin optical limit, and heat conduction. Simulations of the merger of two plasma jets are compared with experimental data from past PLX experiments. Simulations quantify the effect of oblique shock waves, ionization, and radiation processes on the jet merger process. Results of preliminary simulations of future PLX- alpha experiments involving the ~ π / 2 -solid-angle plasma-liner configuration with 9 guns will also be presented. Partially supported by ARPA-E's ALPHA program.

Simulation of two-phase flow in horizontal fracture networks with numerical manifold method

NASA Astrophysics Data System (ADS)

Ma, G. W.; Wang, H. D.; Fan, L. F.; Wang, B.

2017-10-01

The paper presents simulation of two-phase flow in discrete fracture networks with numerical manifold method (NMM). Each phase of fluids is considered to be confined within the assumed discrete interfaces in the present method. The homogeneous model is modified to approach the mixed fluids. A new mathematical cover formation for fracture intersection is proposed to satisfy the mass conservation. NMM simulations of two-phase flow in a single fracture, intersection, and fracture network are illustrated graphically and validated by the analytical method or the finite element method. Results show that the motion status of discrete interface significantly depends on the ratio of mobility of two fluids rather than the value of the mobility. The variation of fluid velocity in each fracture segment and the driven fluid content are also influenced by the ratio of mobility. The advantages of NMM in the simulation of two-phase flow in a fracture network are demonstrated in the present study, which can be further developed for practical engineering applications.

Simulation of thermal transpiration flow using a high-order moment method

NASA Astrophysics Data System (ADS)

Sheng, Qiang; Tang, Gui-Hua; Gu, Xiao-Jun; Emerson, David R.; Zhang, Yong-Hao

2014-04-01

Nonequilibrium thermal transpiration flow is numerically analyzed by an extended thermodynamic approach, a high-order moment method. The captured velocity profiles of temperature-driven flow in a parallel microchannel and in a micro-chamber are compared with available kinetic data or direct simulation Monte Carlo (DSMC) results. The advantages of the high-order moment method are shown as a combination of more accuracy than the Navier-Stokes-Fourier (NSF) equations and less computation cost than the DSMC method. In addition, the high-order moment method is also employed to simulate the thermal transpiration flow in complex geometries in two types of Knudsen pumps. One is based on micro-mechanized channels, where the effect of different wall temperature distributions on thermal transpiration flow is studied. The other relies on porous structures, where the variation of flow rate with a changing porosity or pore surface area ratio is investigated. These simulations can help to optimize the design of a real Knudsen pump.

Monte Carlo simulation for kinetic chemotaxis model: An application to the traveling population wave

NASA Astrophysics Data System (ADS)

Yasuda, Shugo

2017-02-01

A Monte Carlo simulation of chemotactic bacteria is developed on the basis of the kinetic model and is applied to a one-dimensional traveling population wave in a microchannel. In this simulation, the Monte Carlo method, which calculates the run-and-tumble motions of bacteria, is coupled with a finite volume method to calculate the macroscopic transport of the chemical cues in the environment. The simulation method can successfully reproduce the traveling population wave of bacteria that was observed experimentally and reveal the microscopic dynamics of bacterium coupled with the macroscopic transports of the chemical cues and bacteria population density. The results obtained by the Monte Carlo method are also compared with the asymptotic solution derived from the kinetic chemotaxis equation in the continuum limit, where the Knudsen number, which is defined by the ratio of the mean free path of bacterium to the characteristic length of the system, vanishes. The validity of the Monte Carlo method in the asymptotic behaviors for small Knudsen numbers is numerically verified.

TH-E-18A-01: Developments in Monte Carlo Methods for Medical Imaging

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

Badal, A; Zbijewski, W; Bolch, W

Monte Carlo simulation methods are widely used in medical physics research and are starting to be implemented in clinical applications such as radiation therapy planning systems. Monte Carlo simulations offer the capability to accurately estimate quantities of interest that are challenging to measure experimentally while taking into account the realistic anatomy of an individual patient. Traditionally, practical application of Monte Carlo simulation codes in diagnostic imaging was limited by the need for large computational resources or long execution times. However, recent advancements in high-performance computing hardware, combined with a new generation of Monte Carlo simulation algorithms and novel postprocessing methods,more » are allowing for the computation of relevant imaging parameters of interest such as patient organ doses and scatter-to-primaryratios in radiographic projections in just a few seconds using affordable computational resources. Programmable Graphics Processing Units (GPUs), for example, provide a convenient, affordable platform for parallelized Monte Carlo executions that yield simulation times on the order of 10{sup 7} xray/ s. Even with GPU acceleration, however, Monte Carlo simulation times can be prohibitive for routine clinical practice. To reduce simulation times further, variance reduction techniques can be used to alter the probabilistic models underlying the x-ray tracking process, resulting in lower variance in the results without biasing the estimates. Other complementary strategies for further reductions in computation time are denoising of the Monte Carlo estimates and estimating (scoring) the quantity of interest at a sparse set of sampling locations (e.g. at a small number of detector pixels in a scatter simulation) followed by interpolation. Beyond reduction of the computational resources required for performing Monte Carlo simulations in medical imaging, the use of accurate representations of patient anatomy is crucial to the virtual generation of medical images and accurate estimation of radiation dose and other imaging parameters. For this, detailed computational phantoms of the patient anatomy must be utilized and implemented within the radiation transport code. Computational phantoms presently come in one of three format types, and in one of four morphometric categories. Format types include stylized (mathematical equation-based), voxel (segmented CT/MR images), and hybrid (NURBS and polygon mesh surfaces). Morphometric categories include reference (small library of phantoms by age at 50th height/weight percentile), patient-dependent (larger library of phantoms at various combinations of height/weight percentiles), patient-sculpted (phantoms altered to match the patient's unique outer body contour), and finally, patient-specific (an exact representation of the patient with respect to both body contour and internal anatomy). The existence and availability of these phantoms represents a very important advance for the simulation of realistic medical imaging applications using Monte Carlo methods. New Monte Carlo simulation codes need to be thoroughly validated before they can be used to perform novel research. Ideally, the validation process would involve comparison of results with those of an experimental measurement, but accurate replication of experimental conditions can be very challenging. It is very common to validate new Monte Carlo simulations by replicating previously published simulation results of similar experiments. This process, however, is commonly problematic due to the lack of sufficient information in the published reports of previous work so as to be able to replicate the simulation in detail. To aid in this process, the AAPM Task Group 195 prepared a report in which six different imaging research experiments commonly performed using Monte Carlo simulations are described and their results provided. The simulation conditions of all six cases are provided in full detail, with all necessary data on material composition, source, geometry, scoring and other parameters provided. The results of these simulations when performed with the four most common publicly available Monte Carlo packages are also provided in tabular form. The Task Group 195 Report will be useful for researchers needing to validate their Monte Carlo work, and for trainees needing to learn Monte Carlo simulation methods. In this symposium we will review the recent advancements in highperformance computing hardware enabling the reduction in computational resources needed for Monte Carlo simulations in medical imaging. We will review variance reduction techniques commonly applied in Monte Carlo simulations of medical imaging systems and present implementation strategies for efficient combination of these techniques with GPU acceleration. Trade-offs involved in Monte Carlo acceleration by means of denoising and “sparse sampling” will be discussed. A method for rapid scatter correction in cone-beam CT (<5 min/scan) will be presented as an illustration of the simulation speeds achievable with optimized Monte Carlo simulations. We will also discuss the development, availability, and capability of the various combinations of computational phantoms for Monte Carlo simulation of medical imaging systems. Finally, we will review some examples of experimental validation of Monte Carlo simulations and will present the AAPM Task Group 195 Report. Learning Objectives: Describe the advances in hardware available for performing Monte Carlo simulations in high performance computing environments. Explain variance reduction, denoising and sparse sampling techniques available for reduction of computational time needed for Monte Carlo simulations of medical imaging. List and compare the computational anthropomorphic phantoms currently available for more accurate assessment of medical imaging parameters in Monte Carlo simulations. Describe experimental methods used for validation of Monte Carlo simulations in medical imaging. Describe the AAPM Task Group 195 Report and its use for validation and teaching of Monte Carlo simulations in medical imaging.« less

Study of Particle Rotation Effect in Gas-Solid Flows using Direct Numerical Simulation with a Lattice Boltzmann Method

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

Kwon, Kyung; Fan, Liang-Shih; Zhou, Qiang

A new and efficient direct numerical method with second-order convergence accuracy was developed for fully resolved simulations of incompressible viscous flows laden with rigid particles. The method combines the state-of-the-art immersed boundary method (IBM), the multi-direct forcing method, and the lattice Boltzmann method (LBM). First, the multi-direct forcing method is adopted in the improved IBM to better approximate the no-slip/no-penetration (ns/np) condition on the surface of particles. Second, a slight retraction of the Lagrangian grid from the surface towards the interior of particles with a fraction of the Eulerian grid spacing helps increase the convergence accuracy of the method. Anmore » over-relaxation technique in the procedure of multi-direct forcing method and the classical fourth order Runge-Kutta scheme in the coupled fluid-particle interaction were applied. The use of the classical fourth order Runge-Kutta scheme helps the overall IB-LBM achieve the second order accuracy and provides more accurate predictions of the translational and rotational motion of particles. The preexistent code with the first-order convergence rate is updated so that the updated new code can resolve the translational and rotational motion of particles with the second-order convergence rate. The updated code has been validated with several benchmark applications. The efficiency of IBM and thus the efficiency of IB-LBM were improved by reducing the number of the Lagragian markers on particles by using a new formula for the number of Lagrangian markers on particle surfaces. The immersed boundary-lattice Boltzmann method (IBLBM) has been shown to predict correctly the angular velocity of a particle. Prior to examining drag force exerted on a cluster of particles, the updated IB-LBM code along with the new formula for the number of Lagrangian markers has been further validated by solving several theoretical problems. Moreover, the unsteadiness of the drag force is examined when a fluid is accelerated from rest by a constant average pressure gradient toward a steady Stokes flow. The simulation results agree well with the theories for the short- and long-time behavior of the drag force. Flows through non-rotational and rotational spheres in simple cubic arrays and random arrays are simulated over the entire range of packing fractions, and both low and moderate particle Reynolds numbers to compare the simulated results with the literature results and develop a new drag force formula, a new lift force formula, and a new torque formula. Random arrays of solid particles in fluids are generated with Monte Carlo procedure and Zinchenko's method to avoid crystallization of solid particles over high solid volume fractions. A new drag force formula was developed with extensive simulated results to be closely applicable to real processes over the entire range of packing fractions and both low and moderate particle Reynolds numbers. The simulation results indicate that the drag force is barely affected by rotational Reynolds numbers. Drag force is basically unchanged as the angle of the rotating axis varies.« less

Simulating the IPOD, East Asian summer monsoon, and their relationships in CMIP5

NASA Astrophysics Data System (ADS)

Yu, Miao; Li, Jianping; Zheng, Fei; Wang, Xiaofan; Zheng, Jiayu

2018-03-01

This paper evaluates the simulation performance of the 37 coupled models from the Coupled Model Intercomparison Project Phase 5 (CMIP5) with respect to the East Asian summer monsoon (EASM) and the Indo-Pacific warm pool and North Pacific Ocean dipole (IPOD) and also the interrelationships between them. The results show that the majority of the models are unable to accurately simulate the interannual variability and long-term trends of the EASM, and their simulations of the temporal and spatial variations of the IPOD are also limited. Further analysis showed that the correlation coefficients between the simulated and observed EASM index (EASMI) is proportional to those between the simulated and observed IPOD index (IPODI); that is, if the models have skills to simulate one of them then they will likely generate good simulations of another. Based on the above relationship, this paper proposes a conditional multi-model ensemble method (CMME) that eliminates those models without capability to simulate the IPOD and EASM when calculating the multi-model ensemble (MME). The analysis shows that, compared with the MME, this CMME method can significantly improve the simulations of the spatial and temporal variations of both the IPOD and EASM as well as their interrelationship, suggesting the potential for the CMME approach to be used in place of the MME method.

Latin hypercube sampling and geostatistical modeling of spatial uncertainty in a spatially explicit forest landscape model simulation

Treesearch

Chonggang Xu; Hong S. He; Yuanman Hu; Yu Chang; Xiuzhen Li; Rencang Bu

2005-01-01

Geostatistical stochastic simulation is always combined with Monte Carlo method to quantify the uncertainty in spatial model simulations. However, due to the relatively long running time of spatially explicit forest models as a result of their complexity, it is always infeasible to generate hundreds or thousands of Monte Carlo simulations. Thus, it is of great...