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

Method and Process for the Creation of Modeling and Simulation Tools for Human Crowd Behavior

DTIC Science & Technology

2014-07-23

Support• Program Executive Office Ground Combat Systems • Program Executive Office Soldier TACOM LCMC MG Michael J. Terry Assigned/Direct Support...environmental technologies and explosive ordnance disposal Fire Control: Battlefield digitization; embedded system software; aero ballistics and...MRAD – Handheld stand-off NLW operated by Control Force • Simulated Projectile Weapon • Simulated Handheld Directed Energy NLW ( VDE ) – Simulated

Molecular Simulation of the Phase Diagram of Methane Hydrate: Free Energy Calculations, Direct Coexistence Method, and Hyperparallel Tempering.

PubMed

Jin, Dongliang; Coasne, Benoit

2017-10-24

Different molecular simulation strategies are used to assess the stability of methane hydrate under various temperature and pressure conditions. First, using two water molecular models, free energy calculations consisting of the Einstein molecule approach in combination with semigrand Monte Carlo simulations are used to determine the pressure-temperature phase diagram of methane hydrate. With these calculations, we also estimate the chemical potentials of water and methane and methane occupancy at coexistence. Second, we also consider two other advanced molecular simulation techniques that allow probing the phase diagram of methane hydrate: the direct coexistence method in the Grand Canonical ensemble and the hyperparallel tempering Monte Carlo method. These two direct techniques are found to provide stability conditions that are consistent with the pressure-temperature phase diagram obtained using rigorous free energy calculations. The phase diagram obtained in this work, which is found to be consistent with previous simulation studies, is close to its experimental counterpart provided the TIP4P/Ice model is used to describe the water molecule.

Three-dimensional phase-field simulations of directional solidification

NASA Astrophysics Data System (ADS)

Plapp, Mathis

2007-05-01

The phase-field method has become the method of choice for simulating microstructural pattern formation during solidification. One of its main advantages is that time-dependent three-dimensional simulations become feasible, which makes it possible to address long-standing questions of pattern stability and pattern selection. Here, a brief introduction to the phase-field model and its implementation is given, and its capabilities are illustrated by examples taken from the directional solidification of binary alloys. In particular, the morphological stability of hexagonal cellular arrays and of eutectic lamellar patterns is investigated.

Markov random field model-based edge-directed image interpolation.

PubMed

Li, Min; Nguyen, Truong Q

2008-07-01

This paper presents an edge-directed image interpolation algorithm. In the proposed algorithm, the edge directions are implicitly estimated with a statistical-based approach. In opposite to explicit edge directions, the local edge directions are indicated by length-16 weighting vectors. Implicitly, the weighting vectors are used to formulate geometric regularity (GR) constraint (smoothness along edges and sharpness across edges) and the GR constraint is imposed on the interpolated image through the Markov random field (MRF) model. Furthermore, under the maximum a posteriori-MRF framework, the desired interpolated image corresponds to the minimal energy state of a 2-D random field given the low-resolution image. Simulated annealing methods are used to search for the minimal energy state from the state space. To lower the computational complexity of MRF, a single-pass implementation is designed, which performs nearly as well as the iterative optimization. Simulation results show that the proposed MRF model-based edge-directed interpolation method produces edges with strong geometric regularity. Compared to traditional methods and other edge-directed interpolation methods, the proposed method improves the subjective quality of the interpolated edges while maintaining a high PSNR level.

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.

On the suitability of the connection machine for direct particle simulation

NASA Technical Reports Server (NTRS)

Dagum, Leonard

1990-01-01

The algorithmic structure was examined of the vectorizable Stanford particle simulation (SPS) method and the structure is reformulated in data parallel form. Some of the SPS algorithms can be directly translated to data parallel, but several of the vectorizable algorithms have no direct data parallel equivalent. This requires the development of new, strictly data parallel algorithms. In particular, a new sorting algorithm is developed to identify collision candidates in the simulation and a master/slave algorithm is developed to minimize communication cost in large table look up. Validation of the method is undertaken through test calculations for thermal relaxation of a gas, shock wave profiles, and shock reflection from a stationary wall. A qualitative measure is provided of the performance of the Connection Machine for direct particle simulation. The massively parallel architecture of the Connection Machine is found quite suitable for this type of calculation. However, there are difficulties in taking full advantage of this architecture because of lack of a broad based tradition of data parallel programming. An important outcome of this work has been new data parallel algorithms specifically of use for direct particle simulation but which also expand the data parallel diction.

Evaluation of Two New Smoothing Methods in Equating: The Cubic B-Spline Presmoothing Method and the Direct Presmoothing Method

ERIC Educational Resources Information Center

Cui, Zhongmin; Kolen, Michael J.

2009-01-01

This article considers two new smoothing methods in equipercentile equating, the cubic B-spline presmoothing method and the direct presmoothing method. Using a simulation study, these two methods are compared with established methods, the beta-4 method, the polynomial loglinear method, and the cubic spline postsmoothing method, under three sample…

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.

Applications of direct numerical simulation of turbulence in second order closures

NASA Technical Reports Server (NTRS)

Shih, Tsan-Hsing; Lumley, John L.

1995-01-01

This paper discusses two methods of developing models for the rapid pressure-strain correlation term in the Reynolds stress transport equation using direct numerical simulation (DNS) data. One is a perturbation about isotropic turbulence, the other is a perturbation about two-component turbulence -- an extremely anisotropic turbulence. A model based on the latter method is proposed and is found to be very promising when compared with DNS data and other models.

Direct numerical simulations of fluid flow, heat transfer and phase changes

NASA Technical Reports Server (NTRS)

Juric, D.; Tryggvason, G.; Han, J.

1997-01-01

Direct numerical simulations of fluid flow, heat transfer, and phase changes are presented. The simulations are made possible by a recently developed finite difference/front tracking method based on the one-field formulation of the governing equations where a single set of conservation equations is written for all the phases involved. The conservation equations are solved on a fixed rectangular grid, but the phase boundaries are kept sharp by tracking them explicitly by a moving grid of lower dimension. The method is discussed and applications to boiling heat transfer and the solidification of drops colliding with a wall are shown.

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…

Numerical simulations to assess the tracer dilution method for measurement of landfill methane emissions.

PubMed

Taylor, Diane M; Chow, Fotini K; Delkash, Madjid; Imhoff, Paul T

2016-10-01

Landfills are a significant contributor to anthropogenic methane emissions, but measuring these emissions can be challenging. This work uses numerical simulations to assess the accuracy of the tracer dilution method, which is used to estimate landfill emissions. Atmospheric dispersion simulations with the Weather Research and Forecast model (WRF) are run over Sandtown Landfill in Delaware, USA, using observation data to validate the meteorological model output. A steady landfill methane emissions rate is used in the model, and methane and tracer gas concentrations are collected along various transects downwind from the landfill for use in the tracer dilution method. The calculated methane emissions are compared to the methane emissions rate used in the model to find the percent error of the tracer dilution method for each simulation. The roles of different factors are examined: measurement distance from the landfill, transect angle relative to the wind direction, speed of the transect vehicle, tracer placement relative to the hot spot of methane emissions, complexity of topography, and wind direction. Results show that percent error generally decreases with distance from the landfill, where the tracer and methane plumes become well mixed. Tracer placement has the largest effect on percent error, and topography and wind direction both have significant effects, with measurement errors ranging from -12% to 42% over all simulations. Transect angle and transect speed have small to negligible effects on the accuracy of the tracer dilution method. These tracer dilution method simulations provide insight into measurement errors that might occur in the field, enhance understanding of the method's limitations, and aid interpretation of field data. Copyright © 2016 Elsevier Ltd. All rights reserved.

Modeling of carbon dioxide condensation in the high pressure flows using the statistical BGK approach

NASA Astrophysics Data System (ADS)

Kumar, Rakesh; Li, Zheng; Levin, Deborah A.

2011-05-01

In this work, we propose a new heat accommodation model to simulate freely expanding homogeneous condensation flows of gaseous carbon dioxide using a new approach, the statistical Bhatnagar-Gross-Krook method. The motivation for the present work comes from the earlier work of Li et al. [J. Phys. Chem. 114, 5276 (2010)] in which condensation models were proposed and used in the direct simulation Monte Carlo method to simulate the flow of carbon dioxide from supersonic expansions of small nozzles into near-vacuum conditions. Simulations conducted for stagnation pressures of one and three bar were compared with the measurements of gas and cluster number densities, cluster size, and carbon dioxide rotational temperature obtained by Ramos et al. [Phys. Rev. A 72, 3204 (2005)]. Due to the high computational cost of direct simulation Monte Carlo method, comparison between simulations and data could only be performed for these stagnation pressures, with good agreement obtained beyond the condensation onset point, in the farfield. As the stagnation pressure increases, the degree of condensation also increases; therefore, to improve the modeling of condensation onset, one must be able to simulate higher stagnation pressures. In simulations of an expanding flow of argon through a nozzle, Kumar et al. [AIAA J. 48, 1531 (2010)] found that the statistical Bhatnagar-Gross-Krook method provides the same accuracy as direct simulation Monte Carlo method, but, at one half of the computational cost. In this work, the statistical Bhatnagar-Gross-Krook method was modified to account for internal degrees of freedom for multi-species polyatomic gases. With the computational approach in hand, we developed and tested a new heat accommodation model for a polyatomic system to properly account for the heat release of condensation. We then developed condensation models in the framework of the statistical Bhatnagar-Gross-Krook method. Simulations were found to agree well with the experiment for all stagnation pressure cases (1-5 bar), validating the accuracy of the Bhatnagar-Gross-Krook based condensation model in capturing the physics of condensation.

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.

A multiscale method for modeling high-aspect-ratio micro/nano flows

NASA Astrophysics Data System (ADS)

Lockerby, Duncan; Borg, Matthew; Reese, Jason

2012-11-01

In this paper we present a new multiscale scheme for simulating micro/nano flows of high aspect ratio in the flow direction, e.g. within long ducts, tubes, or channels, of varying section. The scheme consists of applying a simple hydrodynamic description over the entire domain, and allocating micro sub-domains in very small ``slices'' of the channel. Every micro element is a molecular dynamics simulation (or other appropriate model, e.g., a direct simulation Monte Carlo method for micro-channel gas flows) over the local height of the channel/tube. The number of micro elements as well as their streamwise position is chosen to resolve the geometrical features of the macro channel. While there is no direct communication between individual micro elements, coupling occurs via an iterative imposition of mass and momentum-flux conservation on the macro scale. The greater the streamwise scale of the geometry, the more significant is the computational speed-up when compared to a full MD simulation. We test our new multiscale method on the case of a converging/diverging nanochannel conveying a simple Lennard-Jones liquid. We validate the results from our simulations by comparing them to a full MD simulation of the same test case. Supported by EPSRC Programme Grant, EP/I011927/1.

Reconstructing gravitational wave source parameters via direct comparisons to numerical relativity I: Method

NASA Astrophysics Data System (ADS)

Lange, Jacob; O'Shaughnessy, Richard; Healy, James; Lousto, Carlos; Shoemaker, Deirdre; Lovelace, Geoffrey; Scheel, Mark; Ossokine, Serguei

2016-03-01

In this talk, we describe a procedure to reconstruct the parameters of sufficiently massive coalescing compact binaries via direct comparison with numerical relativity simulations. For sufficiently massive sources, existing numerical relativity simulations are long enough to cover the observationally accessible part of the signal. Due to the signal's brevity, the posterior parameter distribution it implies is broad, simple, and easily reconstructed from information gained by comparing to only the sparse sample of existing numerical relativity simulations. We describe how followup simulations can corroborate and improve our understanding of a detected source. Since our method can include all physics provided by full numerical relativity simulations of coalescing binaries, it provides a valuable complement to alternative techniques which employ approximations to reconstruct source parameters. Supported by NSF Grant PHY-1505629.

Using Scenarios and Simulations to Plan Colleges

ERIC Educational Resources Information Center

McIntyre, Chuck

2004-01-01

Using a case study, this article describes a method by which higher education institutions construct and use multiple future scenarios and simulations to plan strategically: to create visions of their futures, chart broad directions (mission and goals), and select learning and delivery strategies so as to achieve those broad directions. The…

Large eddy simulation of incompressible turbulent channel flow

NASA Technical Reports Server (NTRS)

Moin, P.; Reynolds, W. C.; Ferziger, J. H.

1978-01-01

The three-dimensional, time-dependent primitive equations of motion were numerically integrated for the case of turbulent channel flow. A partially implicit numerical method was developed. An important feature of this scheme is that the equation of continuity is solved directly. The residual field motions were simulated through an eddy viscosity model, while the large-scale field was obtained directly from the solution of the governing equations. An important portion of the initial velocity field was obtained from the solution of the linearized Navier-Stokes equations. The pseudospectral method was used for numerical differentiation in the horizontal directions, and second-order finite-difference schemes were used in the direction normal to the walls. The large eddy simulation technique is capable of reproducing some of the important features of wall-bounded turbulent flows. The resolvable portions of the root-mean square wall pressure fluctuations, pressure velocity-gradient correlations, and velocity pressure-gradient correlations are documented.

Scalable direct Vlasov solver with discontinuous Galerkin method on unstructured mesh.

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

Xu, J.; Ostroumov, P. N.; Mustapha, B.

2010-12-01

This paper presents the development of parallel direct Vlasov solvers with discontinuous Galerkin (DG) method for beam and plasma simulations in four dimensions. Both physical and velocity spaces are in two dimesions (2P2V) with unstructured mesh. Contrary to the standard particle-in-cell (PIC) approach for kinetic space plasma simulations, i.e., solving Vlasov-Maxwell equations, direct method has been used in this paper. There are several benefits to solving a Vlasov equation directly, such as avoiding noise associated with a finite number of particles and the capability to capture fine structure in the plasma. The most challanging part of a direct Vlasov solvermore » comes from higher dimensions, as the computational cost increases as N{sup 2d}, where d is the dimension of the physical space. Recently, due to the fast development of supercomputers, the possibility has become more realistic. Many efforts have been made to solve Vlasov equations in low dimensions before; now more interest has focused on higher dimensions. Different numerical methods have been tried so far, such as the finite difference method, Fourier Spectral method, finite volume method, and spectral element method. This paper is based on our previous efforts to use the DG method. The DG method has been proven to be very successful in solving Maxwell equations, and this paper is our first effort in applying the DG method to Vlasov equations. DG has shown several advantages, such as local mass matrix, strong stability, and easy parallelization. These are particularly suitable for Vlasov equations. Domain decomposition in high dimensions has been used for parallelization; these include a highly scalable parallel two-dimensional Poisson solver. Benchmark results have been shown and simulation results will be reported.« less

Molecular-Level Simulations of the Turbulent Taylor-Green Flow

NASA Astrophysics Data System (ADS)

Gallis, M. A.; Bitter, N. P.; Koehler, T. P.; Plimpton, S. J.; Torczynski, J. R.; Papadakis, G.

2017-11-01

The Direct Simulation Monte Carlo (DSMC) method, a statistical, molecular-level technique that provides accurate solutions to the Boltzmann equation, is applied to the turbulent Taylor-Green vortex flow. The goal of this work is to investigate whether DSMC can accurately simulate energy decay in a turbulent flow. If so, then simulating turbulent flows at the molecular level can provide new insights because the energy decay can be examined in detail from molecular to macroscopic length scales, thereby directly linking molecular relaxation processes to macroscopic transport processes. The DSMC simulations are performed on half a million cores of Sequoia, the 17 Pflop platform at Lawrence Livermore National Laboratory, and the kinetic-energy dissipation rate and the energy spectrum are computed directly from the molecular velocities. The DSMC simulations are found to reproduce the Kolmogorov -5/3 law and to agree with corresponding Navier-Stokes simulations obtained using a spectral method. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC., a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

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

NASA Astrophysics Data System (ADS)

Diosady, Laslo T.; Murman, Scott M.

2017-02-01

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

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

NASA Technical Reports Server (NTRS)

Diosady, Laslo T.; Murman, Scott M.

2016-01-01

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

A New Low Complexity Angle of Arrival Algorithm for 1D and 2D Direction Estimation in MIMO Smart Antenna Systems

PubMed Central

Al-Sadoon, Mohammed A. G.; Zuid, Abdulkareim; Jones, Stephen M. R.; Noras, James M.

2017-01-01

This paper proposes a new low complexity angle of arrival (AOA) method for signal direction estimation in multi-element smart wireless communication systems. The new method estimates the AOAs of the received signals directly from the received signals with significantly reduced complexity since it does not need to construct the correlation matrix, invert the matrix or apply eigen-decomposition, which are computationally expensive. A mathematical model of the proposed method is illustrated and then verified using extensive computer simulations. Both linear and circular sensors arrays are studied using various numerical examples. The method is systematically compared with other common and recently introduced AOA methods over a wide range of scenarios. The simulated results show that the new method has several advantages in terms of reduced complexity and improved accuracy under the assumptions of correlated signals and limited numbers of snapshots. PMID:29140313

A New Low Complexity Angle of Arrival Algorithm for 1D and 2D Direction Estimation in MIMO Smart Antenna Systems.

PubMed

Al-Sadoon, Mohammed A G; Ali, Nazar T; Dama, Yousf; Zuid, Abdulkareim; Jones, Stephen M R; Abd-Alhameed, Raed A; Noras, James M

2017-11-15

This paper proposes a new low complexity angle of arrival (AOA) method for signal direction estimation in multi-element smart wireless communication systems. The new method estimates the AOAs of the received signals directly from the received signals with significantly reduced complexity since it does not need to construct the correlation matrix, invert the matrix or apply eigen-decomposition, which are computationally expensive. A mathematical model of the proposed method is illustrated and then verified using extensive computer simulations. Both linear and circular sensors arrays are studied using various numerical examples. The method is systematically compared with other common and recently introduced AOA methods over a wide range of scenarios. The simulated results show that the new method has several advantages in terms of reduced complexity and improved accuracy under the assumptions of correlated signals and limited numbers of snapshots.

Direct reconstruction of parametric images for brain PET with event-by-event motion correction: evaluation in two tracers across count levels

NASA Astrophysics Data System (ADS)

Germino, Mary; Gallezot, Jean-Dominque; Yan, Jianhua; Carson, Richard E.

2017-07-01

Parametric images for dynamic positron emission tomography (PET) are typically generated by an indirect method, i.e. reconstructing a time series of emission images, then fitting a kinetic model to each voxel time activity curve. Alternatively, ‘direct reconstruction’, incorporates the kinetic model into the reconstruction algorithm itself, directly producing parametric images from projection data. Direct reconstruction has been shown to achieve parametric images with lower standard error than the indirect method. Here, we present direct reconstruction for brain PET using event-by-event motion correction of list-mode data, applied to two tracers. Event-by-event motion correction was implemented for direct reconstruction in the Parametric Motion-compensation OSEM List-mode Algorithm for Resolution-recovery reconstruction. The direct implementation was tested on simulated and human datasets with tracers [11C]AFM (serotonin transporter) and [11C]UCB-J (synaptic density), which follow the 1-tissue compartment model. Rigid head motion was tracked with the Vicra system. Parametric images of K 1 and distribution volume (V T  =  K 1/k 2) were compared to those generated by the indirect method by regional coefficient of variation (CoV). Performance across count levels was assessed using sub-sampled datasets. For simulated and real datasets at high counts, the two methods estimated K 1 and V T with comparable accuracy. At lower count levels, the direct method was substantially more robust to outliers than the indirect method. Compared to the indirect method, direct reconstruction reduced regional K 1 CoV by 35-48% (simulated dataset), 39-43% ([11C]AFM dataset) and 30-36% ([11C]UCB-J dataset) across count levels (averaged over regions at matched iteration); V T CoV was reduced by 51-58%, 54-60% and 30-46%, respectively. Motion correction played an important role in the dataset with larger motion: correction increased regional V T by 51% on average in the [11C]UCB-J dataset. Direct reconstruction of dynamic brain PET with event-by-event motion correction is achievable and dramatically more robust to noise in V T images than the indirect method.

Application of the inverse analysis for determining the material properties of the woven fabrics for macroscopic approach

NASA Astrophysics Data System (ADS)

Oleksik, Mihaela; Oleksik, Valentin

2013-05-01

The current paper intends to realise a fast method for determining the material characteristics in the case of composite materials used in the airbags manufacturing. For determining the material data needed for other complex numerical simulations at macroscopic level there was used the inverse analysis method. In fact, there were carried out tensile tests for the composite material extracted along two directions - the direction of the weft and the direction of the warp and afterwards there were realised numerical simulations (using the Ls-Dyna software). A second stage consisted in the numerical simulation through the finite element method and the experimental testing for the Bias test. The material characteristics of the composite fabric material were then obtained by applying a multicriterial analysis using the Ls-Opt software, for which there was imposed a decrease of the mismatch between the force-displacement curves obtained numerically and experimentally, respectively, for both directions (weft and warp) as well as the decrease of the mismatch between the strain - extension curves for two points at the Bias test.

Comment on: 'A Poisson resampling method for simulating reduced counts in nuclear medicine images'.

PubMed

de Nijs, Robin

2015-07-21

In order to be able to calculate half-count images from already acquired data, White and Lawson published their method based on Poisson resampling. They verified their method experimentally by measurements with a Co-57 flood source. In this comment their results are reproduced and confirmed by a direct numerical simulation in Matlab. Not only Poisson resampling, but also two direct redrawing methods were investigated. Redrawing methods were based on a Poisson and a Gaussian distribution. Mean, standard deviation, skewness and excess kurtosis half-count/full-count ratios were determined for all methods, and compared to the theoretical values for a Poisson distribution. Statistical parameters showed the same behavior as in the original note and showed the superiority of the Poisson resampling method. Rounding off before saving of the half count image had a severe impact on counting statistics for counts below 100. Only Poisson resampling was not affected by this, while Gaussian redrawing was less affected by it than Poisson redrawing. Poisson resampling is the method of choice, when simulating half-count (or less) images from full-count images. It simulates correctly the statistical properties, also in the case of rounding off of the images.

Cardiac-gated parametric images from 82 Rb PET from dynamic frames and direct 4D reconstruction.

PubMed

Germino, Mary; Carson, Richard E

2018-02-01

Cardiac perfusion PET data can be reconstructed as a dynamic sequence and kinetic modeling performed to quantify myocardial blood flow, or reconstructed as static gated images to quantify function. Parametric images from dynamic PET are conventionally not gated, to allow use of all events with lower noise. An alternative method for dynamic PET is to incorporate the kinetic model into the reconstruction algorithm itself, bypassing the generation of a time series of emission images and directly producing parametric images. So-called "direct reconstruction" can produce parametric images with lower noise than the conventional method because the noise distribution is more easily modeled in projection space than in image space. In this work, we develop direct reconstruction of cardiac-gated parametric images for 82 Rb PET with an extension of the Parametric Motion compensation OSEM List mode Algorithm for Resolution-recovery reconstruction for the one tissue model (PMOLAR-1T). PMOLAR-1T was extended to accommodate model terms to account for spillover from the left and right ventricles into the myocardium. The algorithm was evaluated on a 4D simulated 82 Rb dataset, including a perfusion defect, as well as a human 82 Rb list mode acquisition. The simulated list mode was subsampled into replicates, each with counts comparable to one gate of a gated acquisition. Parametric images were produced by the indirect (separate reconstructions and modeling) and direct methods for each of eight low-count and eight normal-count replicates of the simulated data, and each of eight cardiac gates for the human data. For the direct method, two initialization schemes were tested: uniform initialization, and initialization with the filtered iteration 1 result of the indirect method. For the human dataset, event-by-event respiratory motion compensation was included. The indirect and direct methods were compared for the simulated dataset in terms of bias and coefficient of variation as a function of iteration. Convergence of direct reconstruction was slow with uniform initialization; lower bias was achieved in fewer iterations by initializing with the filtered indirect iteration 1 images. For most parameters and regions evaluated, the direct method achieved the same or lower absolute bias at matched iteration as the indirect method, with 23%-65% lower noise. Additionally, the direct method gave better contrast between the perfusion defect and surrounding normal tissue than the indirect method. Gated parametric images from the human dataset had comparable relative performance of indirect and direct, in terms of mean parameter values per iteration. Changes in myocardial wall thickness and blood pool size across gates were readily visible in the gated parametric images, with higher contrast between myocardium and left ventricle blood pool in parametric images than gated SUV images. Direct reconstruction can produce parametric images with less noise than the indirect method, opening the potential utility of gated parametric imaging for perfusion PET. © 2017 American Association of Physicists in Medicine.

The Development of Directional Decohesion Finite Elements for Multiscale Failure Analysis of Metallic Polycrystals

NASA Technical Reports Server (NTRS)

Saether, Erik; Glaessgen, Edward H.

2009-01-01

Atomistic simulations of intergranular fracture have indicated that grain-scale crack growth in polycrystalline metals can be direction dependent. At these material length scales, the atomic environment greatly influences the nature of intergranular crack propagation, through either brittle or ductile mechanisms, that are a function of adjacent grain orientation and direction of crack propagation. Methods have been developed to obtain cohesive zone models (CZM) directly from molecular dynamics simulations. These CZMs may be incorporated into decohesion finite element formulations to simulate fracture at larger length scales. A new directional decohesion element is presented that calculates the direction of Mode I opening and incorporates a material criterion for dislocation emission based on the local crystallographic environment to automatically select the CZM that best represents crack growth. The simulation of fracture in 2-D and 3-D aluminum polycrystals is used to illustrate the effect of parameterized CZMs and the effectiveness of directional decohesion finite elements.

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

DOE PAGES

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

2016-07-28

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

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

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

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

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

Direct simulation of high-vorticity gas flows

NASA Technical Reports Server (NTRS)

Bird, G. A.

1987-01-01

The computational limitations associated with the molecular dynamics (MD) method and the direct simulation Monte Carlo (DSMC) method are reviewed in the context of the computation of dilute gas flows with high vorticity. It is concluded that the MD method is generally limited to the dense gas case in which the molecular diameter is one-tenth or more of the mean free path. It is shown that the cell size in DSMC calculations should be small in comparison with the mean free path, and that this may be facilitated by a new subcell procedure for the selection of collision partners.

Experimental and simulation flow rate analysis of the 3/2 directional pneumatic valve

NASA Astrophysics Data System (ADS)

Blasiak, Slawomir; Takosoglu, Jakub E.; Laski, Pawel A.; Pietrala, Dawid S.; Zwierzchowski, Jaroslaw; Bracha, Gabriel; Nowakowski, Lukasz; Blasiak, Malgorzata

The work includes a study on the comparative analysis of two test methods. The first method - numerical method, consists in determining the flow characteristics with the use of ANSYS CFX. A modeled poppet directional valve 3/2 3D CAD software - SolidWorks was used for this purpose. Based on the solid model that was developed, simulation studies of the air flow through the way valve in the software for computational fluid dynamics Ansys CFX were conducted. The second method - experimental, entailed conducting tests on a specially constructed test stand. The comparison of the test results obtained on the basis of both methods made it possible to determine the cross-correlation. High compatibility of the results confirms the usefulness of the numerical procedures. Thus, they might serve to determine the flow characteristics of directional valves as an alternative to a costly and time-consuming test stand.

Monte Carlo Methodology Serves Up a Software Success

NASA Technical Reports Server (NTRS)

2003-01-01

Widely used for the modeling of gas flows through the computation of the motion and collisions of representative molecules, the Direct Simulation Monte Carlo method has become the gold standard for producing research and engineering predictions in the field of rarefied gas dynamics. Direct Simulation Monte Carlo was first introduced in the early 1960s by Dr. Graeme Bird, a professor at the University of Sydney, Australia. It has since proved to be a valuable tool to the aerospace and defense industries in providing design and operational support data, as well as flight data analysis. In 2002, NASA brought to the forefront a software product that maintains the same basic physics formulation of Dr. Bird's method, but provides effective modeling of complex, three-dimensional, real vehicle simulations and parallel processing capabilities to handle additional computational requirements, especially in areas where computational fluid dynamics (CFD) is not applicable. NASA's Direct Simulation Monte Carlo Analysis Code (DAC) software package is now considered the Agency s premier high-fidelity simulation tool for predicting vehicle aerodynamics and aerothermodynamic environments in rarified, or low-density, gas flows.

Accelerating functional verification of an integrated circuit

DOEpatents

Deindl, Michael; Ruedinger, Jeffrey Joseph; Zoellin, Christian G.

2015-10-27

Illustrative embodiments include a method, system, and computer program product for accelerating functional verification in simulation testing of an integrated circuit (IC). Using a processor and a memory, a serial operation is replaced with a direct register access operation, wherein the serial operation is configured to perform bit shifting operation using a register in a simulation of the IC. The serial operation is blocked from manipulating the register in the simulation of the IC. Using the register in the simulation of the IC, the direct register access operation is performed in place of the serial operation.

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.

Directive sources in acoustic discrete-time domain simulations based on directivity diagrams.

PubMed

Escolano, José; López, José J; Pueo, Basilio

2007-06-01

Discrete-time domain methods provide a simple and flexible way to solve initial boundary value problems. With regard to the sources in such methods, only monopoles or dipoles can be considered. However, in many problems such as room acoustics, the radiation of realistic sources is directional-dependent and their directivity patterns have a clear influence on the total sound field. In this letter, a method to synthesize the directivity of sources is proposed, especially in cases where the knowledge is only based on discrete values of the directivity diagram. Some examples have been carried out in order to show the behavior and accuracy of the proposed method.

Analysis of vibrational-translational energy transfer using the direct simulation Monte Carlo method

NASA Technical Reports Server (NTRS)

Boyd, Iain D.

1991-01-01

A new model is proposed for energy transfer between the vibrational and translational modes for use in the direct simulation Monte Carlo method (DSMC). The model modifies the Landau-Teller theory for a harmonic oscillator and the rate transition is related to an experimental correlation for the vibrational relaxation time. Assessment of the model is made with respect to three different computations: relaxation in a heat bath, a one-dimensional shock wave, and hypersonic flow over a two-dimensional wedge. These studies verify that the model achieves detailed balance, and excellent agreement with experimental data is obtained in the shock wave calculation. The wedge flow computation reveals that the usual phenomenological method for simulating vibrational nonequilibrium in the DSMC technique predicts much higher vibrational temperatures in the wake region.

Physical lumping methods for developing linear reduced models for high speed propulsion systems

NASA Technical Reports Server (NTRS)

Immel, S. M.; Hartley, Tom T.; Deabreu-Garcia, J. Alex

1991-01-01

In gasdynamic systems, information travels in one direction for supersonic flow and in both directions for subsonic flow. A shock occurs at the transition from supersonic to subsonic flow. Thus, to simulate these systems, any simulation method implemented for the quasi-one-dimensional Euler equations must have the ability to capture the shock. In this paper, a technique combining both backward and central differencing is presented. The equations are subsequently linearized about an operating point and formulated into a linear state space model. After proper implementation of the boundary conditions, the model order is reduced from 123 to less than 10 using the Schur method of balancing. Simulations comparing frequency and step response of the reduced order model and the original system models are presented.

Direct calculation of liquid-vapor phase equilibria from transition matrix Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Errington, Jeffrey R.

2003-06-01

An approach for directly determining the liquid-vapor phase equilibrium of a model system at any temperature along the coexistence line is described. The method relies on transition matrix Monte Carlo ideas developed by Fitzgerald, Picard, and Silver [Europhys. Lett. 46, 282 (1999)]. During a Monte Carlo simulation attempted transitions between states along the Markov chain are monitored as opposed to tracking the number of times the chain visits a given state as is done in conventional simulations. Data collection is highly efficient and very precise results are obtained. The method is implemented in both the grand canonical and isothermal-isobaric ensemble. The main result from a simulation conducted at a given temperature is a density probability distribution for a range of densities that includes both liquid and vapor states. Vapor pressures and coexisting densities are calculated in a straightforward manner from the probability distribution. The approach is demonstrated with the Lennard-Jones fluid. Coexistence properties are directly calculated at temperatures spanning from the triple point to the critical point.

Computer Simulations of Valveless Pumping using the Immersed Boundary Method

NASA Astrophysics Data System (ADS)

Jung, Eunok; Peskin, Charles

2000-03-01

Pumping blood in one direction is the main function of the heart, and the heart is equipped with valves that ensure unidirectional flow. Is it possible, though, to pump blood without valves? This report is intended to show by numerical simulation the possibility of a net flow which is generated by a valveless mechanism in a circulatory system. Simulations of valveless pumping are motivated by biomedical applications: cardiopulmonary resuscitation (CPR); and the human foetus before the development of the heart valves. The numerical method used in this work is immersed boundary method, which is applicable to problems involving an elastic structure interacting with a viscous incompressible fluid. This method has already been applied to blood flow in the heart, platelet aggregation during blood clotting, aquatic animal locomotion, and flow in collapsible tubes. The direction of flow inside a loop of tubing which consists of (almost) rigid and flexible parts is investigated when the boundary of one end of the flexible segment is forced periodically in time. Despite the absence of valves, net flow around the loop may appear in these simulations. Furthermore, we present the new, unexpected results that the direction of this flow is determined not only by the position of the periodic compression, but also by the frequency and amplitude of the driving force.

Simulating human photoreceptor optics using a liquid-filled photonic crystal fiber.

PubMed

Rativa, Diego; Vohnsen, Brian

2011-02-11

We introduce a liquid-filled photonic crystal fiber to simulate a retinal cone photoreceptor mosaic and the directionality selective mechanism broadly known as the Stiles-Crawford effect. Experimental measurements are realized across the visible spectrum to study waveguide coupling and directionality at different managed waveguide parameters. The crystal fiber method is a hybrid tool between theory and a real biological sample and a valuable addition as a retina model for real eye simulations.

Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks.

PubMed

Shen, Lin; Yang, Weitao

2018-03-13

Direct molecular dynamics (MD) simulation with ab initio quantum mechanical and molecular mechanical (QM/MM) methods is very powerful for studying the mechanism of chemical reactions in a complex environment but also very time-consuming. The computational cost of QM/MM calculations during MD simulations can be reduced significantly using semiempirical QM/MM methods with lower accuracy. To achieve higher accuracy at the ab initio QM/MM level, a correction on the existing semiempirical QM/MM model is an attractive idea. Recently, we reported a neural network (NN) method as QM/MM-NN to predict the potential energy difference between semiempirical and ab initio QM/MM approaches. The high-level results can be obtained using neural network based on semiempirical QM/MM MD simulations, but the lack of direct MD samplings at the ab initio QM/MM level is still a deficiency that limits the applications of QM/MM-NN. In the present paper, we developed a dynamic scheme of QM/MM-NN for direct MD simulations on the NN-predicted potential energy surface to approximate ab initio QM/MM MD. Since some configurations excluded from the database for NN training were encountered during simulations, which may cause some difficulties on MD samplings, an adaptive procedure inspired by the selection scheme reported by Behler [ Behler Int. J. Quantum Chem. 2015 , 115 , 1032 ; Behler Angew. Chem., Int. Ed. 2017 , 56 , 12828 ] was employed with some adaptions to update NN and carry out MD iteratively. We further applied the adaptive QM/MM-NN MD method to the free energy calculation and transition path optimization on chemical reactions in water. The results at the ab initio QM/MM level can be well reproduced using this method after 2-4 iteration cycles. The saving in computational cost is about 2 orders of magnitude. It demonstrates that the QM/MM-NN with direct MD simulations has great potentials not only for the calculation of thermodynamic properties but also for the characterization of reaction dynamics, which provides a useful tool to study chemical or biochemical systems in solution or enzymes.

Simulation of ultrasonic and EMAT arrays using FEM and FDTD.

PubMed

Xie, Yuedong; Yin, Wuliang; Liu, Zenghua; Peyton, Anthony

2016-03-01

This paper presents a method which combines electromagnetic simulation and ultrasonic simulation to build EMAT array models. For a specific sensor configuration, Lorentz forces are calculated using the finite element method (FEM), which then can feed through to ultrasonic simulations. The propagation of ultrasound waves is numerically simulated using finite-difference time-domain (FDTD) method to describe their propagation within homogenous medium and their scattering phenomenon by cracks. Radiation pattern obtained with Hilbert transform on time domain waveforms is proposed to characterise the sensor in terms of its beam directivity and field distribution along the steering angle. Copyright © 2015 Elsevier B.V. All rights reserved.

Alternating Renewal Process Models for Behavioral Observation: Simulation Methods, Software, and Validity Illustrations

ERIC Educational Resources Information Center

Pustejovsky, James E.; Runyon, Christopher

2014-01-01

Direct observation recording procedures produce reductive summary measurements of an underlying stream of behavior. Previous methodological studies of these recording procedures have employed simulation methods for generating random behavior streams, many of which amount to special cases of a statistical model known as the alternating renewal…

Sensitivity of Particle Size in Discrete Element Method to Particle Gas Method (DEM_PGM) Coupling in Underbody Blast Simulations

DTIC Science & Technology

2016-06-12

Particle Size in Discrete Element Method to Particle Gas Method (DEM_PGM) Coupling in Underbody Blast Simulations Venkatesh Babu, Kumar Kulkarni, Sanjay...buried in soil viz., (1) coupled discrete element & particle gas methods (DEM-PGM) and (2) Arbitrary Lagrangian-Eulerian (ALE), are investigated. The...DEM_PGM and identify the limitations/strengths compared to the ALE method. Discrete Element Method (DEM) can model individual particle directly, and

Direct numerical simulation of laminar-turbulent flow over a flat plate at hypersonic flow speeds

NASA Astrophysics Data System (ADS)

Egorov, I. V.; Novikov, A. V.

2016-06-01

A method for direct numerical simulation of a laminar-turbulent flow around bodies at hypersonic flow speeds is proposed. The simulation is performed by solving the full three-dimensional unsteady Navier-Stokes equations. The method of calculation is oriented to application of supercomputers and is based on implicit monotonic approximation schemes and a modified Newton-Raphson method for solving nonlinear difference equations. By this method, the development of three-dimensional perturbations in the boundary layer over a flat plate and in a near-wall flow in a compression corner is studied at the Mach numbers of the free-stream of M = 5.37. In addition to pulsation characteristic, distributions of the mean coefficients of the viscous flow in the transient section of the streamlined surface are obtained, which enables one to determine the beginning of the laminar-turbulent transition and estimate the characteristics of the turbulent flow in the boundary layer.

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

Direct Quantum Dynamics Using Grid-Based Wave Function Propagation and Machine-Learned Potential Energy Surfaces.

PubMed

Richings, Gareth W; Habershon, Scott

2017-09-12

We describe a method for performing nuclear quantum dynamics calculations using standard, grid-based algorithms, including the multiconfiguration time-dependent Hartree (MCTDH) method, where the potential energy surface (PES) is calculated "on-the-fly". The method of Gaussian process regression (GPR) is used to construct a global representation of the PES using values of the energy at points distributed in molecular configuration space during the course of the wavepacket propagation. We demonstrate this direct dynamics approach for both an analytical PES function describing 3-dimensional proton transfer dynamics in malonaldehyde and for 2- and 6-dimensional quantum dynamics simulations of proton transfer in salicylaldimine. In the case of salicylaldimine we also perform calculations in which the PES is constructed using Hartree-Fock calculations through an interface to an ab initio electronic structure code. In all cases, the results of the quantum dynamics simulations are in excellent agreement with previous simulations of both systems yet do not require prior fitting of a PES at any stage. Our approach (implemented in a development version of the Quantics package) opens a route to performing accurate quantum dynamics simulations via wave function propagation of many-dimensional molecular systems in a direct and efficient manner.

On-the-fly Doppler broadening of unresolved resonance region cross sections

DOE PAGES

Walsh, Jonathan A.; Forget, Benoit; Smith, Kord S.; ...

2017-07-29

In this paper, two methods for computing temperature-dependent unresolved resonance region cross sections on-the-fly within continuous-energy Monte Carlo neutron transport simulations are presented. The first method calculates Doppler broadened cross sections directly from zero-temperature average resonance parameters. In a simulation, at each event that requires cross section values, a realization of unresolved resonance parameters is generated about the desired energy and temperature-dependent single-level Breit-Wigner resonance cross sections are computed directly via the analytical Ψ-x Doppler integrals. The second method relies on the generation of equiprobable cross section magnitude bands on an energy-temperature mesh. Within a simulation, the bands are sampledmore » and interpolated in energy and temperature to obtain cross section values on-the-fly. Both of the methods, as well as their underlying calculation procedures, are verified numerically in extensive code-to-code comparisons. Energy-dependent pointwise cross sections calculated with the newly-implemented procedures are shown to be in excellent agreement with those calculated by a widely-used nuclear data processing code. Relative differences at or below 0.1% are observed. Integral criticality benchmark results computed with the proposed methods are shown to reproduce those computed with a state-of-the-art processed nuclear data library very well. In simulations of fast spectrum systems which are highly-sensitive to the representation of cross section data in the unresolved region, k-eigenvalue and neutron flux spectra differences of <10 pcm and <1.0% are observed, respectively. The direct method is demonstrated to be well-suited to the calculation of reference solutions — against which results obtained with a discretized representation may be assessed — as a result of its treatment of the energy, temperature, and cross section magnitude variables as continuous. Also, because there is no pre-processed data to store (only temperature-independent average resonance parameters) the direct method is very memory-efficient. Typically, only a few kB of memory are needed to store all required unresolved region data for a single nuclide. However, depending on the details of a particular simulation, performing URR cross section calculations on-the-fly can significantly increase simulation times. Alternatively, the method of interpolating equiprobable probability bands is demonstrated to produce results that are as accurate as the direct reference solutions, to within arbitrary precision, with high computational efficiency in terms of memory requirements and simulation time. Analyses of a fast spectrum system show that interpolation on a coarse energy-temperature mesh can be used to reproduce reference k-eigenvalue results obtained with cross sections calculated continuously in energy and directly at an exact temperature to within <10 pcm. Probability band data on a mesh encompassing the range of temperatures relevant to reactor analysis usually require around 100 kB of memory per nuclide. Finally, relative to the case in which probability table data generated at a single, desired temperature are used, minor increases in simulation times are observed when probability band interpolation is employed.« less

Hybrid statistics-simulations based method for atom-counting from ADF STEM images.

PubMed

De Wael, Annelies; De Backer, Annick; Jones, Lewys; Nellist, Peter D; Van Aert, Sandra

2017-06-01

A hybrid statistics-simulations based method for atom-counting from annular dark field scanning transmission electron microscopy (ADF STEM) images of monotype crystalline nanostructures is presented. Different atom-counting methods already exist for model-like systems. However, the increasing relevance of radiation damage in the study of nanostructures demands a method that allows atom-counting from low dose images with a low signal-to-noise ratio. Therefore, the hybrid method directly includes prior knowledge from image simulations into the existing statistics-based method for atom-counting, and accounts in this manner for possible discrepancies between actual and simulated experimental conditions. It is shown by means of simulations and experiments that this hybrid method outperforms the statistics-based method, especially for low electron doses and small nanoparticles. The analysis of a simulated low dose image of a small nanoparticle suggests that this method allows for far more reliable quantitative analysis of beam-sensitive materials. Copyright © 2017 Elsevier B.V. All rights reserved.

Mathematical modeling of the crack growth in linear elastic isotropic materials by conventional fracture mechanics approaches and by molecular dynamics method: crack propagation direction angle under mixed mode loading

NASA Astrophysics Data System (ADS)

Stepanova, Larisa; Bronnikov, Sergej

2018-03-01

The crack growth directional angles in the isotropic linear elastic plane with the central crack under mixed-mode loading conditions for the full range of the mixity parameter are found. Two fracture criteria of traditional linear fracture mechanics (maximum tangential stress and minimum strain energy density criteria) are used. Atomistic simulations of the central crack growth process in an infinite plane medium under mixed-mode loading using Large-scale Molecular Massively Parallel Simulator (LAMMPS), a classical molecular dynamics code, are performed. The inter-atomic potential used in this investigation is Embedded Atom Method (EAM) potential. The plane specimens with initial central crack were subjected to Mixed-Mode loadings. The simulation cell contains 400000 atoms. The crack propagation direction angles under different values of the mixity parameter in a wide range of values from pure tensile loading to pure shear loading in a wide diapason of temperatures (from 0.1 К to 800 К) are obtained and analyzed. It is shown that the crack propagation direction angles obtained by molecular dynamics method coincide with the crack propagation direction angles given by the multi-parameter fracture criteria based on the strain energy density and the multi-parameter description of the crack-tip fields.

Real-time inextensible surgical thread simulation.

PubMed

Xu, Lang; Liu, Qian

2018-03-27

This paper discusses a real-time simulation method of inextensible surgical thread based on the Cosserat rod theory using position-based dynamics (PBD). The method realizes stable twining and knotting of surgical thread while including inextensibility, bending, twisting and coupling effects. The Cosserat rod theory is used to model the nonlinear elastic behavior of surgical thread. The surgical thread model is solved with PBD to achieve a real-time, extremely stable simulation. Due to the one-dimensional linear structure of surgical thread, the direct solution of the distance constraint based on tridiagonal matrix algorithm is used to enhance stretching resistance in every constraint projection iteration. In addition, continuous collision detection and collision response guarantee a large time step and high performance. Furthermore, friction is integrated into the constraint projection process to stabilize the twining of multiple threads and complex contact situations. Through comparisons with existing methods, the surgical thread maintains constant length under large deformation after applying the direct distance constraint in our method. The twining and knotting of multiple threads correspond to stable solutions to contact and friction forces. A surgical suture scene is also modeled to demonstrate the practicality and simplicity of our method. Our method achieves stable and fast simulation of inextensible surgical thread. Benefiting from the unified particle framework, the rigid body, elastic rod, and soft body can be simultaneously simulated. The method is appropriate for applications in virtual surgery that require multiple dynamic bodies.

Advanced Hybrid Modeling of Hall Thruster Plumes

DTIC Science & Technology

2010-06-16

Hall thruster operated in the Large Vacuum Test Facility at the University of Michigan. The approach utilizes the direct simulation Monte Carlo method and the Particle-in-Cell method to simulate the collision and plasma dynamics of xenon neutrals and ions. The electrons are modeled as a fluid using conservation equations. A second code is employed to model discharge chamber behavior to provide improved input conditions at the thruster exit for the plume simulation. Simulation accuracy is assessed using experimental data previously

Large eddy simulations and direct numerical simulations of high speed turbulent reacting flows

NASA Technical Reports Server (NTRS)

Givi, P.; Frankel, S. H.; Adumitroaie, V.; Sabini, G.; Madnia, C. K.

1993-01-01

The primary objective of this research is to extend current capabilities of Large Eddy Simulations (LES) and Direct Numerical Simulations (DNS) for the computational analyses of high speed reacting flows. Our efforts in the first two years of this research have been concentrated on a priori investigations of single-point Probability Density Function (PDF) methods for providing subgrid closures in reacting turbulent flows. In the efforts initiated in the third year, our primary focus has been on performing actual LES by means of PDF methods. The approach is based on assumed PDF methods and we have performed extensive analysis of turbulent reacting flows by means of LES. This includes simulations of both three-dimensional (3D) isotropic compressible flows and two-dimensional reacting planar mixing layers. In addition to these LES analyses, some work is in progress to assess the extent of validity of our assumed PDF methods. This assessment is done by making detailed companions with recent laboratory data in predicting the rate of reactant conversion in parallel reacting shear flows. This report provides a summary of our achievements for the first six months of the third year of this program.

Identifying effective connectivity parameters in simulated fMRI: a direct comparison of switching linear dynamic system, stochastic dynamic causal, and multivariate autoregressive models

PubMed Central

Smith, Jason F.; Chen, Kewei; Pillai, Ajay S.; Horwitz, Barry

2013-01-01

The number and variety of connectivity estimation methods is likely to continue to grow over the coming decade. Comparisons between methods are necessary to prune this growth to only the most accurate and robust methods. However, the nature of connectivity is elusive with different methods potentially attempting to identify different aspects of connectivity. Commonalities of connectivity definitions across methods upon which base direct comparisons can be difficult to derive. Here, we explicitly define “effective connectivity” using a common set of observation and state equations that are appropriate for three connectivity methods: dynamic causal modeling (DCM), multivariate autoregressive modeling (MAR), and switching linear dynamic systems for fMRI (sLDSf). In addition while deriving this set, we show how many other popular functional and effective connectivity methods are actually simplifications of these equations. We discuss implications of these connections for the practice of using one method to simulate data for another method. After mathematically connecting the three effective connectivity methods, simulated fMRI data with varying numbers of regions and task conditions is generated from the common equation. This simulated data explicitly contains the type of the connectivity that the three models were intended to identify. Each method is applied to the simulated data sets and the accuracy of parameter identification is analyzed. All methods perform above chance levels at identifying correct connectivity parameters. The sLDSf method was superior in parameter estimation accuracy to both DCM and MAR for all types of comparisons. PMID:23717258

Reconstructing gravitational wave source parameters via direct comparisons to numerical relativity II: Applications

NASA Astrophysics Data System (ADS)

O'Shaughnessy, Richard; Lange, Jacob; Healy, James; Carlos, Lousto; Shoemaker, Deirdre; Lovelace, Geoffrey; Scheel, Mark

2016-03-01

In this talk, we apply a procedure to reconstruct the parameters of sufficiently massive coalescing compact binaries via direct comparison with numerical relativity simulations. We illustrate how to use only comparisons between synthetic data and these simulations to reconstruct properties of a synthetic candidate source. We demonstrate using selected examples that we can reconstruct posterior distributions obtained by other Bayesian methods with our sparse grid. We describe how followup simulations can corroborate and improve our understanding of a candidate signal.

Direct numerical simulation of transition and turbulence in a spatially evolving boundary layer

NASA Technical Reports Server (NTRS)

Rai, Man M.; Moin, Parviz

1991-01-01

A high-order-accurate finite-difference approach to direct simulations of transition and turbulence in compressible flows is described. Attention is given to the high-free-stream disturbance case in which transition to turbulence occurs close to the leading edge. In effect, computation requirements are reduced. A method for numerically generating free-stream disturbances is presented.

Multi-level methods and approximating distribution functions

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

Wilson, D., E-mail: daniel.wilson@dtc.ox.ac.uk; Baker, R. E.

2016-07-15

Biochemical reaction networks are often modelled using discrete-state, continuous-time Markov chains. System statistics of these Markov chains usually cannot be calculated analytically and therefore estimates must be generated via simulation techniques. There is a well documented class of simulation techniques known as exact stochastic simulation algorithms, an example of which is Gillespie’s direct method. These algorithms often come with high computational costs, therefore approximate stochastic simulation algorithms such as the tau-leap method are used. However, in order to minimise the bias in the estimates generated using them, a relatively small value of tau is needed, rendering the computational costs comparablemore » to Gillespie’s direct method. The multi-level Monte Carlo method (Anderson and Higham, Multiscale Model. Simul. 10:146–179, 2012) provides a reduction in computational costs whilst minimising or even eliminating the bias in the estimates of system statistics. This is achieved by first crudely approximating required statistics with many sample paths of low accuracy. Then correction terms are added until a required level of accuracy is reached. Recent literature has primarily focussed on implementing the multi-level method efficiently to estimate a single system statistic. However, it is clearly also of interest to be able to approximate entire probability distributions of species counts. We present two novel methods that combine known techniques for distribution reconstruction with the multi-level method. We demonstrate the potential of our methods using a number of examples.« less

Annual Research Briefs, 1998

NASA Technical Reports Server (NTRS)

Spinks, Debra (Compiler)

1998-01-01

The topics contained in this progress report are direct numerical simulation of turbulent non-premixed combustion with realistic chemistry; LES of non-premixed turbulent reacting flows with conditional source term estimation; measurements of the three-dimensional scalar dissipation rate in gas-phase planar turbulent jets; direct simulation of a jet diffusion flame; on the use of interpolating wavelets in the direct numerical simulation of combustion; on the use of a dynamically adaptive wavelet collocation algorithm in DNS (direct numerical simulation) of non-premixed turbulent combustion; 2D simulations of Hall thrusters; computation of trailing-edge noise at low mach number using LES and acoustic analogy; weakly nonlinear modeling of the early stages of bypass transition; interactions between freestream turbulence and boundary layers; interfaces at the outer boundaries of turbulent motions; largest scales of turbulent wall flows; the instability of streaks in near-wall turbulence; an implementation of the v(sup 2) - f model with application to transonic flows; heat transfer predictions in cavities; a structure-based model with stropholysis effects; modeling a confined swirling coaxial jet; subgrid-scale models based on incremental unknowns for large eddy simulations; subgrid scale modeling taking the numerical error into consideration; towards a near-wall model for LES of a separated diffuser flow; on the feasibility of merging LES with RANS (Reynolds Averaging Numerical simulation) for the near-wall region of attached turbulent flows; large-eddy simulation of a separated boundary layer; numerical study of a channel flow with variable properties; on the construction of high order finite difference schemes on non-uniform meshes with good conservation properties; development of immersed boundary methods for complex geometries; and particle methods for micro and macroscale flow simulations.

Variables affecting learning in a simulation experience: a mixed methods study.

PubMed

Beischel, Kelly P

2013-02-01

The primary purpose of this study was to test a hypothesized model describing the direct effects of learning variables on anxiety and cognitive learning outcomes in a high-fidelity simulation (HFS) experience. The secondary purpose was to explain and explore student perceptions concerning the qualities and context of HFS affecting anxiety and learning. This study used a mixed methods quantitative-dominant explanatory design with concurrent qualitative data collection to examine variables affecting learning in undergraduate, beginning nursing students (N = 124). Being ready to learn, having a strong auditory-verbal learning style, and being prepared for simulation directly affected anxiety, whereas learning outcomes were directly affected by having strong auditory-verbal and hands-on learning styles. Anxiety did not quantitatively mediate cognitive learning outcomes as theorized, although students qualitatively reported debilitating levels of anxiety. This study advances nursing education science by providing evidence concerning variables affecting learning outcomes in HFS.

Simulating propagation of coherent light in random media using the Fredholm type integral equation

NASA Astrophysics Data System (ADS)

Kraszewski, Maciej; Pluciński, Jerzy

2017-06-01

Studying propagation of light in random scattering materials is important for both basic and applied research. Such studies often require usage of numerical method for simulating behavior of light beams in random media. However, if such simulations require consideration of coherence properties of light, they may become a complex numerical problems. There are well established methods for simulating multiple scattering of light (e.g. Radiative Transfer Theory and Monte Carlo methods) but they do not treat coherence properties of light directly. Some variations of these methods allows to predict behavior of coherent light but only for an averaged realization of the scattering medium. This limits their application in studying many physical phenomena connected to a specific distribution of scattering particles (e.g. laser speckle). In general, numerical simulation of coherent light propagation in a specific realization of random medium is a time- and memory-consuming problem. The goal of the presented research was to develop new efficient method for solving this problem. The method, presented in our earlier works, is based on solving the Fredholm type integral equation, which describes multiple light scattering process. This equation can be discretized and solved numerically using various algorithms e.g. by direct solving the corresponding linear equations system, as well as by using iterative or Monte Carlo solvers. Here we present recent development of this method including its comparison with well-known analytical results and a finite-difference type simulations. We also present extension of the method for problems of multiple scattering of a polarized light on large spherical particles that joins presented mathematical formalism with Mie theory.

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.

Modelling of electronic excitation and radiation in the Direct Simulation Monte Carlo Macroscopic Chemistry Method

NASA Astrophysics Data System (ADS)

Goldsworthy, M. J.

2012-10-01

One of the most useful tools for modelling rarefied hypersonic flows is the Direct Simulation Monte Carlo (DSMC) method. Simulator particle movement and collision calculations are combined with statistical procedures to model thermal non-equilibrium flow-fields described by the Boltzmann equation. The Macroscopic Chemistry Method for DSMC simulations was developed to simplify the inclusion of complex thermal non-equilibrium chemistry. The macroscopic approach uses statistical information which is calculated during the DSMC solution process in the modelling procedures. Here it is shown how inclusion of macroscopic information in models of chemical kinetics, electronic excitation, ionization, and radiation can enhance the capabilities of DSMC to model flow-fields where a range of physical processes occur. The approach is applied to the modelling of a 6.4 km/s nitrogen shock wave and results are compared with those from existing shock-tube experiments and continuum calculations. Reasonable agreement between the methods is obtained. The quality of the comparison is highly dependent on the set of vibrational relaxation and chemical kinetic parameters employed.

Direct simulation Monte Carlo modeling of relaxation processes in polyatomic gases

NASA Astrophysics Data System (ADS)

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

2016-02-01

Relaxation processes of polyatomic molecules are modeled and implemented in an in-house Direct Simulation Monte Carlo code in order to enable the simulation of atmospheric entry maneuvers at Mars and Saturn's Titan. The description of rotational and vibrational relaxation processes is derived from basic quantum-mechanics using a rigid rotator and a simple harmonic oscillator, respectively. Strategies regarding the vibrational relaxation process are investigated, where good agreement for the relaxation time according to the Landau-Teller expression is found for both methods, the established prohibiting double relaxation method and the new proposed multi-mode relaxation. Differences and applications areas of these two methods are discussed. Consequently, two numerical methods used for sampling of energy values from multi-dimensional distribution functions are compared. The proposed random-walk Metropolis algorithm enables the efficient treatment of multiple vibrational modes within a time step with reasonable computational effort. The implemented model is verified and validated by means of simple reservoir simulations and the comparison to experimental measurements of a hypersonic, carbon-dioxide flow around a flat-faced cylinder.

Large eddy simulations and direct numerical simulations of high speed turbulent reacting flows

NASA Technical Reports Server (NTRS)

Givi, P.; Madnia, C. K.; Steinberger, C. J.; Frankel, S. H.

1992-01-01

The basic objective of this research is to extend the capabilities of Large Eddy Simulations (LES) and Direct Numerical Simulations (DNS) for the computational analyses of high speed reacting flows. In the efforts related to LES, we were primarily involved with assessing the performance of the various modern methods based on the Probability Density Function (PDF) methods for providing closures for treating the subgrid fluctuation correlations of scalar quantities in reacting turbulent flows. In the work on DNS, we concentrated on understanding some of the relevant physics of compressible reacting flows by means of statistical analysis of the data generated by DNS of such flows. In the research conducted in the second year of this program, our efforts focused on the modeling of homogeneous compressible turbulent flows by PDF methods, and on DNS of non-equilibrium reacting high speed mixing layers. Some preliminary work is also in progress on PDF modeling of shear flows, and also on LES of such flows.

Finite Element Simulation and X-Ray Microdiffraction Study of Strain Partitioning in a Layered Nanocomposite

DOE PAGES

Barabash, R. I.; Agarwal, V.; Koric, S.; ...

2016-01-01

Tmore » he depth-dependent strain partitioning across the interfaces in the growth direction of the NiAl/Cr(Mo) nanocomposite between the Cr and NiAl lamellae was directly measured experimentally and simulated using a finite element method (FEM). Depth-resolved X-ray microdiffraction demonstrated that in the as-grown state both Cr and NiAl lamellae grow along the 111 direction with the formation of as-grown distinct residual ~0.16% compressive strains for Cr lamellae and ~0.05% tensile strains for NiAl lamellae. hree-dimensional simulations were carried out using an implicit FEM. First simulation was designed to study residual strains in the composite due to cooling resulting in formation of crystals. Strains in the growth direction were computed and compared to those obtained from the microdiffraction experiments. Second simulation was conducted to understand the combined strains resulting from cooling and mechanical indentation of the composite. Numerical results in the growth direction of crystal were compared to experimental results confirming the experimentally observed trends.« less

Use of direct and iterative solvers for estimation of SNP effects in genome-wide selection

PubMed Central

2010-01-01

The aim of this study was to compare iterative and direct solvers for estimation of marker effects in genomic selection. One iterative and two direct methods were used: Gauss-Seidel with Residual Update, Cholesky Decomposition and Gentleman-Givens rotations. For resembling different scenarios with respect to number of markers and of genotyped animals, a simulated data set divided into 25 subsets was used. Number of markers ranged from 1,200 to 5,925 and number of animals ranged from 1,200 to 5,865. Methods were also applied to real data comprising 3081 individuals genotyped for 45181 SNPs. Results from simulated data showed that the iterative solver was substantially faster than direct methods for larger numbers of markers. Use of a direct solver may allow for computing (co)variances of SNP effects. When applied to real data, performance of the iterative method varied substantially, depending on the level of ill-conditioning of the coefficient matrix. From results with real data, Gentleman-Givens rotations would be the method of choice in this particular application as it provided an exact solution within a fairly reasonable time frame (less than two hours). It would indeed be the preferred method whenever computer resources allow its use. PMID:21637627

A method for experimental modal separation

NASA Technical Reports Server (NTRS)

Hallauer, W. L., Jr.

1977-01-01

A method is described for the numerical simulation of multiple-shaker modal survey testing using simulated experimental data to optimize the shaker force-amplitude distribution for the purpose of isolating individual modes of vibration. Inertia, damping, stiffness, and model data are stored on magnetic disks, available by direct access to the interactive FORTRAN programs which perform all computations required by this relative force amplitude distribution method.

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.

Empirical Evaluation of Directional-Dependence Tests

ERIC Educational Resources Information Center

Thoemmes, Felix

2015-01-01

Testing of directional dependence is a method to infer causal direction that recently has attracted some attention. Previous examples by e.g. von Eye and DeShon (2012a) and extensive simulation studies by Pornprasertmanit and Little (2012) have demonstrated that under specific assumptions, directional-dependence tests can recover the true causal…

Numerical Simulations Using the Immersed Boundary Technique

NASA Technical Reports Server (NTRS)

Piomelli, Ugo; Balaras, Elias

1997-01-01

The immersed-boundary method can be used to simulate flows around complex geometries within a Cartesian grid. This method has been used quite extensively in low Reynolds-number flows, and is now being applied to turbulent flows more frequently. The technique will be discussed, and three applications of the method will be presented, with increasing complexity. to illustrate the potential and limitations of the method, and some of the directions for future work.

Computational Simulations of the Lateral-Photovoltage-Scanning-Method

NASA Astrophysics Data System (ADS)

Kayser, S.; Lüdge, A.; Böttcher, K.

2018-05-01

The major task for the Lateral-Photovoltage-Scanning-Method is to detect doping striations and the shape of the solid-liquid-interface of an indirect semiconductor crystal. This method is sensitive to the gradient of the charge carrier density. Attempting to simulate the signal generation of the LPS-Method, we are using a three dimensional Finite Volume approach for solving the van Roosbroeck equations with COMSOL Multiphysics in a silicon sample. We show that the simulated LPS-voltage is directly proportional to the gradient of a given doping distribution, which is also the case for the measured LPS-voltage.

Parameter estimation method that directly compares gravitational wave observations to numerical relativity

NASA Astrophysics Data System (ADS)

Lange, J.; O'Shaughnessy, R.; Boyle, M.; Calderón Bustillo, J.; Campanelli, M.; Chu, T.; Clark, J. A.; Demos, N.; Fong, H.; Healy, J.; Hemberger, D. A.; Hinder, I.; Jani, K.; Khamesra, B.; Kidder, L. E.; Kumar, P.; Laguna, P.; Lousto, C. O.; Lovelace, G.; Ossokine, S.; Pfeiffer, H.; Scheel, M. A.; Shoemaker, D. M.; Szilagyi, B.; Teukolsky, S.; Zlochower, Y.

2017-11-01

We present and assess a Bayesian method to interpret gravitational wave signals from binary black holes. Our method directly compares gravitational wave data to numerical relativity (NR) simulations. In this study, we present a detailed investigation of the systematic and statistical parameter estimation errors of this method. This procedure bypasses approximations used in semianalytical models for compact binary coalescence. In this work, we use the full posterior parameter distribution for only generic nonprecessing binaries, drawing inferences away from the set of NR simulations used, via interpolation of a single scalar quantity (the marginalized log likelihood, ln L ) evaluated by comparing data to nonprecessing binary black hole simulations. We also compare the data to generic simulations, and discuss the effectiveness of this procedure for generic sources. We specifically assess the impact of higher order modes, repeating our interpretation with both l ≤2 as well as l ≤3 harmonic modes. Using the l ≤3 higher modes, we gain more information from the signal and can better constrain the parameters of the gravitational wave signal. We assess and quantify several sources of systematic error that our procedure could introduce, including simulation resolution and duration; most are negligible. We show through examples that our method can recover the parameters for equal mass, zero spin, GW150914-like, and unequal mass, precessing spin sources. Our study of this new parameter estimation method demonstrates that we can quantify and understand the systematic and statistical error. This method allows us to use higher order modes from numerical relativity simulations to better constrain the black hole binary parameters.

A Novel WA-BPM Based on the Generalized Multistep Scheme in the Propagation Direction in the Waveguide

NASA Astrophysics Data System (ADS)

Ji, Yang; Chen, Hong; Tang, Hongwu

2017-06-01

A highly accurate wide-angle scheme, based on the generalized mutistep scheme in the propagation direction, is developed for the finite difference beam propagation method (FD-BPM). Comparing with the previously presented method, the simulation shows that our method results in a more accurate solution, and the step size can be much larger

AVCS Simulator Test Plan and Design Guide

NASA Technical Reports Server (NTRS)

Shelden, Stephen

2001-01-01

Internal document for communication of AVCS direction and documentation of simulator functionality. Discusses methods for AVCS simulation evaluation of pilot functions, implementation strategy of varying functional representation of pilot tasks (by instantiations of a base AVCS to reasonably approximate the interface of various vehicles -- e.g. Altair, GlobalHawk, etc.).

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.

Large eddy simulations and direct numerical simulations of high speed turbulent reacting flows

NASA Technical Reports Server (NTRS)

Givi, Peyman; Madnia, Cyrus K.; Steinberger, Craig J.

1990-01-01

This research is involved with the implementation of advanced computational schemes based on large eddy simulations (LES) and direct numerical simulations (DNS) to study the phenomenon of mixing and its coupling with chemical reactions in compressible turbulent flows. In the efforts related to LES, a research program to extend the present capabilities of this method was initiated for the treatment of chemically reacting flows. In the DNS efforts, the focus is on detailed investigations of the effects of compressibility, heat release, and non-equilibrium kinetics modelings in high speed reacting flows. Emphasis was on the simulations of simple flows, namely homogeneous compressible flows, and temporally developing high speed mixing layers.

Role of Boundary Conditions in Monte Carlo Simulation of MEMS Devices

NASA Technical Reports Server (NTRS)

Nance, Robert P.; Hash, David B.; Hassan, H. A.

1997-01-01

A study is made of the issues surrounding prediction of microchannel flows using the direct simulation Monte Carlo method. This investigation includes the introduction and use of new inflow and outflow boundary conditions suitable for subsonic flows. A series of test simulations for a moderate-size microchannel indicates that a high degree of grid under-resolution in the streamwise direction may be tolerated without loss of accuracy. In addition, the results demonstrate the importance of physically correct boundary conditions, as well as possibilities for reducing the time associated with the transient phase of a simulation. These results imply that simulations of longer ducts may be more feasible than previously envisioned.

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

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.

Large-eddy simulation of a boundary layer with concave streamwise curvature

NASA Technical Reports Server (NTRS)

Lund, Thomas S.

1994-01-01

Turbulence modeling continues to be one of the most difficult problems in fluid mechanics. Existing prediction methods are well developed for certain classes of simple equilibrium flows, but are still not entirely satisfactory for a large category of complex non-equilibrium flows found in engineering practice. Direct and large-eddy simulation (LES) approaches have long been believed to have great potential for the accurate prediction of difficult turbulent flows, but the associated computational cost has been prohibitive for practical problems. This remains true for direct simulation but is no longer clear for large-eddy simulation. Advances in computer hardware, numerical methods, and subgrid-scale modeling have made it possible to conduct LES for flows or practical interest at Reynolds numbers in the range of laboratory experiments. The objective of this work is to apply ES and the dynamic subgrid-scale model to the flow of a boundary layer over a concave surface.

Direct Simulation of Reentry Flows with Ionization

NASA Technical Reports Server (NTRS)

Carlson, Ann B.; Hassan, H. A.

1989-01-01

The Direct Simulation Monte Carlo (DSMC) method is applied in this paper to the study of rarefied, hypersonic, reentry flows. The assumptions and simplifications involved with the treatment of ionization, free electrons and the electric field are investigated. A new method is presented for the calculation of the electric field and handling of charged particles with DSMC. In addition, a two-step model for electron impact ionization is implemented. The flow field representing a 10 km/sec shock at an altitude of 65 km is calculated. The effects of the new modeling techniques on the calculation results are presented and discussed.

Direct simulation Monte Carlo method for the Uehling-Uhlenbeck-Boltzmann equation.

PubMed

Garcia, Alejandro L; Wagner, Wolfgang

2003-11-01

In this paper we describe a direct simulation Monte Carlo algorithm for the Uehling-Uhlenbeck-Boltzmann equation in terms of Markov processes. This provides a unifying framework for both the classical Boltzmann case as well as the Fermi-Dirac and Bose-Einstein cases. We establish the foundation of the algorithm by demonstrating its link to the kinetic equation. By numerical experiments we study its sensitivity to the number of simulation particles and to the discretization of the velocity space, when approximating the steady-state distribution.

Simulation of separated flow past a bluff body using Navier-Stokes equations

NASA Technical Reports Server (NTRS)

Ghia, K. N.; Ghia, U.; Osswald, G. A.; Liu, C. A.

1987-01-01

Two-dimensional flow past a bluff body is presently simulated on the basis of an analysis that employs the incompressible, unsteady Navier-Stokes equations in terms of vorticity and stream function. The fully implicit, time-marching, alternating-direction, implicit-block Gaussian elimination used is a direct method with second-order spatial accuracy; this allows it to avoid the introduction of any artificial viscosity. Attention is given to the simulation of flow past a circular cylinder with and without symmetry, requiring the use of either the half or the full cylinder, respectively.

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

DOE PAGES

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

2016-03-04

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

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.

Simplified welding distortion analysis for fillet welding using composite shell elements

NASA Astrophysics Data System (ADS)

Kim, Mingyu; Kang, Minseok; Chung, Hyun

2015-09-01

This paper presents the simplified welding distortion analysis method to predict the welding deformation of both plate and stiffener in fillet welds. Currently, the methods based on equivalent thermal strain like Strain as Direct Boundary (SDB) has been widely used due to effective prediction of welding deformation. Regarding the fillet welding, however, those methods cannot represent deformation of both members at once since the temperature degree of freedom is shared at the intersection nodes in both members. In this paper, we propose new approach to simulate deformation of both members. The method can simulate fillet weld deformations by employing composite shell element and using different thermal expansion coefficients according to thickness direction with fixed temperature at intersection nodes. For verification purpose, we compare of result from experiments, 3D thermo elastic plastic analysis, SDB method and proposed method. Compared of experiments results, the proposed method can effectively predict welding deformation for fillet welds.

Simulation of Satellite, Airborne and Terrestrial LiDAR with DART (I):Waveform Simulation with Quasi-Monte Carlo Ray Tracing

NASA Technical Reports Server (NTRS)

Gastellu-Etchegorry, Jean-Philippe; Yin, Tiangang; Lauret, Nicolas; Grau, Eloi; Rubio, Jeremy; Cook, Bruce D.; Morton, Douglas C.; Sun, Guoqing

2016-01-01

Light Detection And Ranging (LiDAR) provides unique data on the 3-D structure of atmosphere constituents and the Earth's surface. Simulating LiDAR returns for different laser technologies and Earth scenes is fundamental for evaluating and interpreting signal and noise in LiDAR data. Different types of models are capable of simulating LiDAR waveforms of Earth surfaces. Semi-empirical and geometric models can be imprecise because they rely on simplified simulations of Earth surfaces and light interaction mechanisms. On the other hand, Monte Carlo ray tracing (MCRT) models are potentially accurate but require long computational time. Here, we present a new LiDAR waveform simulation tool that is based on the introduction of a quasi-Monte Carlo ray tracing approach in the Discrete Anisotropic Radiative Transfer (DART) model. Two new approaches, the so-called "box method" and "Ray Carlo method", are implemented to provide robust and accurate simulations of LiDAR waveforms for any landscape, atmosphere and LiDAR sensor configuration (view direction, footprint size, pulse characteristics, etc.). The box method accelerates the selection of the scattering direction of a photon in the presence of scatterers with non-invertible phase function. The Ray Carlo method brings traditional ray-tracking into MCRT simulation, which makes computational time independent of LiDAR field of view (FOV) and reception solid angle. Both methods are fast enough for simulating multi-pulse acquisition. Sensitivity studies with various landscapes and atmosphere constituents are presented, and the simulated LiDAR signals compare favorably with their associated reflectance images and Laser Vegetation Imaging Sensor (LVIS) waveforms. The LiDAR module is fully integrated into DART, enabling more detailed simulations of LiDAR sensitivity to specific scene elements (e.g., atmospheric aerosols, leaf area, branches, or topography) and sensor configuration for airborne or satellite LiDAR sensors.

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

Du, Jincheng; Rimsza, Jessica

Computational simulations at the atomistic level play an increasing important role in understanding the structures, behaviors, and the structure-property relationships of glass and amorphous materials. In this paper, we reviewed atomistic simulation methods ranging from first principles calculations and ab initio molecular dynamics (AIMD), to classical molecular dynamics (MD) and meso-scale kinetic Monte Carlo (KMC) simulations and their applications to glass-water interactions and glass dissolutions. Particularly, the use of these simulation methods in understanding the reaction mechanisms of water with oxide glasses, water-glass interfaces, hydrated porous silica gels formation, the structure and properties of multicomponent glasses, and microstructure evolution aremore » reviewed. Here, the advantages and disadvantageous of these methods are discussed and the current challenges and future direction of atomistic simulations in glass dissolution are presented.« less

A low noise discrete velocity method for the Boltzmann equation with quantized rotational and vibrational energy

NASA Astrophysics Data System (ADS)

Clarke, Peter; Varghese, Philip; Goldstein, David

2018-01-01

A discrete velocity method is developed for gas mixtures of diatomic molecules with both rotational and vibrational energy states. A full quantized model is described, and rotation-translation and vibration-translation energy exchanges are simulated using a Larsen-Borgnakke exchange model. Elastic and inelastic molecular interactions are modeled during every simulated collision to help produce smooth internal energy distributions. The method is verified by comparing simulations of homogeneous relaxation by our discrete velocity method to numerical solutions of the Jeans and Landau-Teller equations, and to direct simulation Monte Carlo. We compute the structure of a 1D shock using this method, and determine how the rotational energy distribution varies with spatial location in the shock and with position in velocity space.

Procedure for Adapting Direct Simulation Monte Carlo Meshes

NASA Technical Reports Server (NTRS)

Woronowicz, Michael S.; Wilmoth, Richard G.; Carlson, Ann B.; Rault, Didier F. G.

1992-01-01

A technique is presented for adapting computational meshes used in the G2 version of the direct simulation Monte Carlo method. The physical ideas underlying the technique are discussed, and adaptation formulas are developed for use on solutions generated from an initial mesh. The effect of statistical scatter on adaptation is addressed, and results demonstrate the ability of this technique to achieve more accurate results without increasing necessary computational resources.

Where Are We? An Analysis of the Methods and Focus of the Research on Simulation Gaming.

ERIC Educational Resources Information Center

Butler, Richard J.; And Others

1988-01-01

Designed to determine whether research in simulation and gaming follows research design methodology and the degree to which research is directed toward learning outcomes measured by Bloom's taxonomy of educational objectives, this article examines studies reported in proceedings from the Association for Business Simulation and Experiential…

Numerical simulation of pounding damage to caisson under storm surge

NASA Astrophysics Data System (ADS)

Yu, Chen

2018-06-01

In this paper, a new method for the numerical simulation of structural model is proposed, which is employed to analyze the pounding response of caissons subjected to storm surge loads. According to the new method, the simulation process is divided into two steps. Firstly, the wave propagation caused by storm surge is simulated by the wave-generating tool of Flow-3D, and recording the wave force time history on the caisson. Secondly, a refined 3D finite element model of caisson is established, and the wave force load is applied on the caisson according to the measured data in the first step for further analysis of structural pounding response using the explicit solver of LSDYNA. The whole simulation of pounding response of a caisson caused by "Sha Lijia" typhoon is carried out. The results show that the different wave direction results in the different angle caisson collisions, which will lead to different failure mode of caisson, and when the angle of 60 between wave direction and front/back wall is simulated, the numerical pounding failure mode is consistent with the situation.

Mid-Western US heavy summer-precipitation in regional and global climate models: the impact on model skill and consensus through an analogue lens

NASA Astrophysics Data System (ADS)

Gao, Xiang; Schlosser, C. Adam

2018-04-01

Regional climate models (RCMs) can simulate heavy precipitation more accurately than general circulation models (GCMs) through more realistic representation of topography and mesoscale processes. Analogue methods of downscaling, which identify the large-scale atmospheric conditions associated with heavy precipitation, can also produce more accurate and precise heavy precipitation frequency in GCMs than the simulated precipitation. In this study, we examine the performances of the analogue method versus direct simulation, when applied to RCM and GCM simulations, in detecting present-day and future changes in summer (JJA) heavy precipitation over the Midwestern United States. We find analogue methods are comparable to MERRA-2 and its bias-corrected precipitation in characterizing the occurrence and interannual variations of observed heavy precipitation events, all significantly improving upon MERRA precipitation. For the late twentieth-century heavy precipitation frequency, RCM precipitation improves upon the corresponding driving GCM with greater accuracy yet comparable inter-model discrepancies, while both RCM- and GCM-based analogue results outperform their model-simulated precipitation counterparts in terms of accuracy and model consensus. For the projected trends in heavy precipitation frequency through the mid twenty-first century, analogue method also manifests its superiority to direct simulation with reduced intermodel disparities, while the RCM-based analogue and simulated precipitation do not demonstrate a salient improvement (in model consensus) over the GCM-based assessment. However, a number of caveats preclude any overall judgement, and further work—over any region of interest—should include a larger sample of GCMs and RCMs as well as ensemble simulations to comprehensively account for internal variability.

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

NASA Astrophysics Data System (ADS)

Feng, Zhi-Gang; Michaelides, Efstathios E.

2005-01-01

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

Dynamic Time Warping compared to established methods for validation of musculoskeletal models.

PubMed

Gaspar, Martin; Welke, Bastian; Seehaus, Frank; Hurschler, Christof; Schwarze, Michael

2017-04-11

By means of Multi-Body musculoskeletal simulation, important variables such as internal joint forces and moments can be estimated which cannot be measured directly. Validation can ensued by qualitative or by quantitative methods. Especially when comparing time-dependent signals, many methods do not perform well and validation is often limited to qualitative approaches. The aim of the present study was to investigate the capabilities of the Dynamic Time Warping (DTW) algorithm for comparing time series, which can quantify phase as well as amplitude errors. We contrast the sensitivity of DTW with other established metrics: the Pearson correlation coefficient, cross-correlation, the metric according to Geers, RMSE and normalized RMSE. This study is based on two data sets, where one data set represents direct validation and the other represents indirect validation. Direct validation was performed in the context of clinical gait-analysis on trans-femoral amputees fitted with a 6 component force-moment sensor. Measured forces and moments from amputees' socket-prosthesis are compared to simulated forces and moments. Indirect validation was performed in the context of surface EMG measurements on a cohort of healthy subjects with measurements taken of seven muscles of the leg, which were compared to simulated muscle activations. Regarding direct validation, a positive linear relation between results of RMSE and nRMSE to DTW can be seen. For indirect validation, a negative linear relation exists between Pearson correlation and cross-correlation. We propose the DTW algorithm for use in both direct and indirect quantitative validation as it correlates well with methods that are most suitable for one of the tasks. However, in DV it should be used together with methods resulting in a dimensional error value, in order to be able to interpret results more comprehensible. Copyright © 2017 Elsevier Ltd. All rights reserved.

On-Line Identification of Simulation Examples for Forgetting Methods to Track Time Varying Parameters Using the Alternative Covariance Matrix in Matlab

NASA Astrophysics Data System (ADS)

Vachálek, Ján

2011-12-01

The paper compares the abilities of forgetting methods to track time varying parameters of two different simulated models with different types of excitation. The observed parameters in the simulations are the integral sum of the Euclidean norm, deviation of the parameter estimates from their true values and a selected band prediction error count. As supplementary information, we observe the eigenvalues of the covariance matrix. In the paper we used a modified method of Regularized Exponential Forgetting with Alternative Covariance Matrix (REFACM) along with Directional Forgetting (DF) and three standard regularized methods.

Direct simulation Monte Carlo investigation of the Rayleigh-Taylor instability

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

Gallis, M. A.; Koehler, T. P.; Torczynski, J. R.

In this paper, the Rayleigh-Taylor instability (RTI) is investigated using the direct simulation Monte Carlo (DSMC) method of molecular gas dynamics. Here, fully resolved two-dimensional DSMC RTI simulations are performed to quantify the growth of flat and single-mode perturbed interfaces between two atmospheric-pressure monatomic gases as a function of the Atwood number and the gravitational acceleration. The DSMC simulations reproduce many qualitative features of the growth of the mixing layer and are in reasonable quantitative agreement with theoretical and empirical models in the linear, nonlinear, and self-similar regimes. In some of the simulations at late times, the instability enters themore » self-similar regime, in agreement with experimental observations. Finally, for the conditions simulated, diffusion can influence the initial instability growth significantly.« less

Direct simulation Monte Carlo investigation of the Rayleigh-Taylor instability

DOE PAGES

Gallis, M. A.; Koehler, T. P.; Torczynski, J. R.; ...

2016-08-31

In this paper, the Rayleigh-Taylor instability (RTI) is investigated using the direct simulation Monte Carlo (DSMC) method of molecular gas dynamics. Here, fully resolved two-dimensional DSMC RTI simulations are performed to quantify the growth of flat and single-mode perturbed interfaces between two atmospheric-pressure monatomic gases as a function of the Atwood number and the gravitational acceleration. The DSMC simulations reproduce many qualitative features of the growth of the mixing layer and are in reasonable quantitative agreement with theoretical and empirical models in the linear, nonlinear, and self-similar regimes. In some of the simulations at late times, the instability enters themore » self-similar regime, in agreement with experimental observations. Finally, for the conditions simulated, diffusion can influence the initial instability growth significantly.« less

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.

Assessing the Accuracy of Classwide Direct Observation Methods: Two Analyses Using Simulated and Naturalistic Data

ERIC Educational Resources Information Center

Dart, Evan H.; Radley, Keith C.; Briesch, Amy M.; Furlow, Christopher M.; Cavell, Hannah J.; Briesch, Amy M.

2016-01-01

Two studies investigated the accuracy of eight different interval-based group observation methods that are commonly used to assess the effects of classwide interventions. In Study 1, a Microsoft Visual Basic program was created to simulate a large set of observational data. Binary data were randomly generated at the student level to represent…

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.

Testing the accuracy of correlations for multicomponent mass transport of adsorbed gases in metal-organic frameworks: diffusion of H2/CH4 mixtures in CuBTC.

PubMed

Keskin, Seda; Liu, Jinchen; Johnson, J Karl; Sholl, David S

2008-08-05

Mass transport of chemical mixtures in nanoporous materials is important in applications such as membrane separations, but measuring diffusion of mixtures experimentally is challenging. Methods that can predict multicomponent diffusion coefficients from single-component data can be extremely useful if these methods are known to be accurate. We present the first test of a method of this kind for molecules adsorbed in a metal-organic framework (MOF). Specifically, we examine the method proposed by Skoulidas, Sholl, and Krishna (SSK) ( Langmuir, 2003, 19, 7977) by comparing predictions made with this method to molecular simulations of mixture transport of H 2/CH 4 mixtures in CuBTC. These calculations provide the first direct information on mixture transport of any species in a MOF. The predictions of the SSK approach are in good agreement with our direct simulations of binary diffusion, suggesting that this approach may be a powerful one for examining multicomponent diffusion in MOFs. We also use our molecular simulation data to test the ideal adsorbed solution theory method for predicting binary adsorption isotherms and a method for predicting mixture self-diffusion coefficients.

Acoustic, elastic and poroelastic simulations of CO2 sequestration crosswell monitoring based on spectral-element and adjoint methods

NASA Astrophysics Data System (ADS)

Morency, Christina; Luo, Yang; Tromp, Jeroen

2011-05-01

The key issues in CO2 sequestration involve accurate monitoring, from the injection stage to the prediction and verification of CO2 movement over time, for environmental considerations. '4-D seismics' is a natural non-intrusive monitoring technique which involves 3-D time-lapse seismic surveys. Successful monitoring of CO2 movement requires a proper description of the physical properties of a porous reservoir. We investigate the importance of poroelasticity by contrasting poroelastic simulations with elastic and acoustic simulations. Discrepancies highlight a poroelastic signature that cannot be captured using an elastic or acoustic theory and that may play a role in accurately imaging and quantifying injected CO2. We focus on time-lapse crosswell imaging and model updating based on Fréchet derivatives, or finite-frequency sensitivity kernels, which define the sensitivity of an observable to the model parameters. We compare results of time-lapse migration imaging using acoustic, elastic (with and without the use of Gassmann's formulae) and poroelastic models. Our approach highlights the influence of using different physical theories for interpreting seismic data, and, more importantly, for extracting the CO2 signature from seismic waveforms. We further investigate the differences between imaging with the direct compressional wave, as is commonly done, versus using both direct compressional (P) and shear (S) waves. We conclude that, unlike direct P-wave traveltimes, a combination of direct P- and S-wave traveltimes constrains most parameters. Adding P- and S-wave amplitude information does not drastically improve parameter sensitivity, but it does improve spatial resolution of the injected CO2 zone. The main advantage of using a poroelastic theory lies in direct sensitivity to fluid properties. Simulations are performed using a spectral-element method, and finite-frequency sensitivity kernels are calculated using an adjoint method.

Large eddy simulations and direct numerical simulations of high speed turbulent reacting flows

NASA Technical Reports Server (NTRS)

Givi, Peyman; Madnia, C. K.; Steinberger, C. J.; Tsai, A.

1991-01-01

This research is involved with the implementations of advanced computational schemes based on large eddy simulations (LES) and direct numerical simulations (DNS) to study the phenomenon of mixing and its coupling with chemical reactions in compressible turbulent flows. In the efforts related to LES, a research program was initiated to extend the present capabilities of this method for the treatment of chemically reacting flows, whereas in the DNS efforts, focus was on detailed investigations of the effects of compressibility, heat release, and nonequilibrium kinetics modeling in high speed reacting flows. The efforts to date were primarily focussed on simulations of simple flows, namely, homogeneous compressible flows and temporally developing hign speed mixing layers. A summary of the accomplishments is provided.

Direct simulation Monte Carlo investigation of the Richtmyer-Meshkov instability

DOE PAGES

Gallis, Michail A.; Koehler, Timothy P.; Torczynski, John R.; ...

2015-08-14

The Rayleigh-Taylor instability (RTI) is investigated using the Direct Simulation Monte Carlo (DSMC) method of molecular gas dynamics. Here, fully resolved two-dimensional DSMC RTI simulations are performed to quantify the growth of flat and single-mode perturbed interfaces between two atmospheric-pressure monatomic gases as a function of the Atwood number and the gravitational acceleration. The DSMC simulations reproduce all qualitative features of the RTI and are in reasonable quantitative agreement with existing theoretical and empirical models in the linear, nonlinear, and self-similar regimes. At late times, the instability is seen to exhibit a self-similar behavior, in agreement with experimental observations. Formore » the conditions simulated, diffusion can influence the initial instability growth significantly.« less

Direct simulation Monte Carlo modeling of relaxation processes in polyatomic gases

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

Pfeiffer, M., E-mail: mpfeiffer@irs.uni-stuttgart.de; Nizenkov, P., E-mail: nizenkov@irs.uni-stuttgart.de; Mirza, A., E-mail: mirza@irs.uni-stuttgart.de

2016-02-15

Relaxation processes of polyatomic molecules are modeled and implemented in an in-house Direct Simulation Monte Carlo code in order to enable the simulation of atmospheric entry maneuvers at Mars and Saturn’s Titan. The description of rotational and vibrational relaxation processes is derived from basic quantum-mechanics using a rigid rotator and a simple harmonic oscillator, respectively. Strategies regarding the vibrational relaxation process are investigated, where good agreement for the relaxation time according to the Landau-Teller expression is found for both methods, the established prohibiting double relaxation method and the new proposed multi-mode relaxation. Differences and applications areas of these two methodsmore » are discussed. Consequently, two numerical methods used for sampling of energy values from multi-dimensional distribution functions are compared. The proposed random-walk Metropolis algorithm enables the efficient treatment of multiple vibrational modes within a time step with reasonable computational effort. The implemented model is verified and validated by means of simple reservoir simulations and the comparison to experimental measurements of a hypersonic, carbon-dioxide flow around a flat-faced cylinder.« less

New approach in direct-simulation of gas mixtures

NASA Technical Reports Server (NTRS)

Chung, Chan-Hong; De Witt, Kenneth J.; Jeng, Duen-Ren

1991-01-01

Results are reported for an investigation of a new direct-simulation Monte Carlo method by which energy transfer and chemical reactions are calculated. The new method, which reduces to the variable cross-section hard sphere model as a special case, allows different viscosity-temperature exponents for each species in a gas mixture when combined with a modified Larsen-Borgnakke phenomenological model. This removes the most serious limitation of the usefulness of the model for engineering simulations. The necessary kinetic theory for the application of the new method to mixtures of monatomic or polyatomic gases is presented, including gas mixtures involving chemical reactions. Calculations are made for the relaxation of a diatomic gas mixture, a plane shock wave in a gas mixture, and a chemically reacting gas flow along the stagnation streamline in front of a hypersonic vehicle. Calculated results show that the introduction of different molecular interactions for each species in a gas mixture produces significant differences in comparison with a common molecular interaction for all species in the mixture. This effect should not be neglected for accurate DSMC simulations in an engineering context.

Particle kinetic simulation of high altitude hypervelocity flight

NASA Technical Reports Server (NTRS)

Boyd, Iain; Haas, Brian L.

1994-01-01

Rarefied flows about hypersonic vehicles entering the upper atmosphere or through nozzles expanding into a near vacuum may only be simulated accurately with a direct simulation Monte Carlo (DSMC) method. Under this grant, researchers enhanced the models employed in the DSMC method and performed simulations in support of existing NASA projects or missions. DSMC models were developed and validated for simulating rotational, vibrational, and chemical relaxation in high-temperature flows, including effects of quantized anharmonic oscillators and temperature-dependent relaxation rates. State-of-the-art advancements were made in simulating coupled vibration-dissociation recombination for post-shock flows. Models were also developed to compute vehicle surface temperatures directly in the code rather than requiring isothermal estimates. These codes were instrumental in simulating aerobraking of NASA's Magellan spacecraft during orbital maneuvers to assess heat transfer and aerodynamic properties of the delicate satellite. NASA also depended upon simulations of entry of the Galileo probe into the atmosphere of Jupiter to provide drag and flow field information essential for accurate interpretation of an onboard experiment. Finally, the codes have been used extensively to simulate expanding nozzle flows in low-power thrusters in support of propulsion activities at NASA-Lewis. Detailed comparisons between continuum calculations and DSMC results helped to quantify the limitations of continuum CFD codes in rarefied applications.

Performance issues for iterative solvers in device simulation

NASA Technical Reports Server (NTRS)

Fan, Qing; Forsyth, P. A.; Mcmacken, J. R. F.; Tang, Wei-Pai

1994-01-01

Due to memory limitations, iterative methods have become the method of choice for large scale semiconductor device simulation. However, it is well known that these methods still suffer from reliability problems. The linear systems which appear in numerical simulation of semiconductor devices are notoriously ill-conditioned. In order to produce robust algorithms for practical problems, careful attention must be given to many implementation issues. This paper concentrates on strategies for developing robust preconditioners. In addition, effective data structures and convergence check issues are also discussed. These algorithms are compared with a standard direct sparse matrix solver on a variety of problems.

A study of direct moxibustion using mathematical methods.

PubMed

Liu, Miao; Kauh, Sang Ken; Lim, Sabina

2012-01-01

Direct moxibustion is an important and widely used treatment method in traditional medical science. The use of a mathematical method to analyse direct moxibustion treatment is necessary and helpful in exploring the new direct moxibustion instruments and their standardisation. Thus, this paper aims to use a mathematical method to study direct moxibustion in skin to demonstrate a direct relationship between direct moxibustion and skin stimuli. In this paper, the transient thermal response of skin layers is analysed to study direct moxibustion using the data got from standardised method to measure the temperature of a burning moxa cone. Numerical simulations based on an appropriate finite element model are developed to predict the heat transfer, thermal damage and thermal stress distribution of barley moxa cones and jujube moxa cones in the skin tissue. The results are verified by the ancient literatures of traditional Chinese medicine and clinical application, and showed that mathematical method can be a good interface between moxa cone and skin tissue providing the numerical value basis for moxibustion.

High-resolution coherent backscatter interferometric radar images of equatorial spread F using Capon's method

NASA Astrophysics Data System (ADS)

Rodrigues, Fabiano S.; de Paula, Eurico R.; Zewdie, Gebreab K.

2017-03-01

We present results of Capon's method for estimation of in-beam images of ionospheric scattering structures observed by a small, low-power coherent backscatter interferometer. The radar interferometer operated in the equatorial site of São Luís, Brazil (2.59° S, 44.21° W, -2.35° dip latitude). We show numerical simulations that evaluate the performance of the Capon method for typical F region measurement conditions. Numerical simulations show that, despite the short baselines of the São Luís radar, the Capon technique is capable of distinguishing localized features with kilometric scale sizes (in the zonal direction) at F region heights. Following the simulations, we applied the Capon algorithm to actual measurements made by the São Luís interferometer during a typical equatorial spread F (ESF) event. As indicated by the simulations, the Capon method produced images that were better resolved than those produced by the Fourier method. The Capon images show narrow (a few kilometers wide) scattering channels associated with ESF plumes and scattering regions spaced by only a few tens of kilometers in the zonal direction. The images are also capable of resolving bifurcations and the C shape of scattering structures.

Atomistic Computer Simulations of Water Interactions and Dissolution of Inorganic Glasses

DOE PAGES

Du, Jincheng; Rimsza, Jessica

2017-09-01

Computational simulations at the atomistic level play an increasing important role in understanding the structures, behaviors, and the structure-property relationships of glass and amorphous materials. In this paper, we reviewed atomistic simulation methods ranging from first principles calculations and ab initio molecular dynamics (AIMD), to classical molecular dynamics (MD) and meso-scale kinetic Monte Carlo (KMC) simulations and their applications to glass-water interactions and glass dissolutions. Particularly, the use of these simulation methods in understanding the reaction mechanisms of water with oxide glasses, water-glass interfaces, hydrated porous silica gels formation, the structure and properties of multicomponent glasses, and microstructure evolution aremore » reviewed. Here, the advantages and disadvantageous of these methods are discussed and the current challenges and future direction of atomistic simulations in glass dissolution are presented.« less

Direct determination of one-dimensional interphase structures using normalized crystal truncation rod analysis

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

Kawaguchi, Tomoya; Liu, Yihua; Reiter, Anthony

Here, a one-dimensional non-iterative direct method was employed for normalized crystal truncation rod analysis. The non-iterative approach, utilizing the Kramers–Kronig relation, avoids the ambiguities due to an improper initial model or incomplete convergence in the conventional iterative methods. The validity and limitations of the present method are demonstrated through both numerical simulations and experiments with Pt(111) in a 0.1 M CsF aqueous solution. The present method is compared with conventional iterative phase-retrieval methods.

Direct determination of one-dimensional interphase structures using normalized crystal truncation rod analysis

DOE PAGES

Kawaguchi, Tomoya; Liu, Yihua; Reiter, Anthony; ...

2018-04-20

Here, a one-dimensional non-iterative direct method was employed for normalized crystal truncation rod analysis. The non-iterative approach, utilizing the Kramers–Kronig relation, avoids the ambiguities due to an improper initial model or incomplete convergence in the conventional iterative methods. The validity and limitations of the present method are demonstrated through both numerical simulations and experiments with Pt(111) in a 0.1 M CsF aqueous solution. The present method is compared with conventional iterative phase-retrieval methods.

Modeling and Simulation in Healthcare Future Directions

DTIC Science & Technology

2010-07-13

Collaborate Evidence Based Medicine is . . . The Scientific Method as Applied to Medicine The Evidence IS the Science In order to accept evidence ... based medicine . . . we must accept the current method in Science The Scientific Method is Dead Scientific Method . . . . . . is DEAD? Not necessarily

Direct simulation for the instability and breakup of laminar liquid jets

NASA Technical Reports Server (NTRS)

Chuech, S. G.; Przekwas, A. J.; Yang, H. Q.; Gross, K. W.

1990-01-01

A direct numerical simulation method is described for predicting the deformation of laminar liquid jets. In the present nonlinear direct simulation, the convective term, which has been discarded in past linear analyses by Rayleigh and others, is included in the hydrodynamic equations. It is shown that only by maintaining full complexity of the nonlinear surface tension term accurate drop formation can be predicted. The continuity and momentum equations in the transient form are integrated on an adaptive grid, conforming the jet and surface wave shape. The equations, which are parabolic in time and elliptic in space, are solved by a TVD scheme with characteristic flux splitting. The results of the present work are discussed and compared with available measurements and other analyses. The comparison shows that among the predictions, the current 1-D direct simulation results agree best with the experimental data. Furthermore, the computer time requirements are much (an order of magnitude) smaller than those of previously reported multidimensional analyses.

Direct simulation for the instability and breakup of laminar liquid jets

NASA Astrophysics Data System (ADS)

Chuech, S. G.; Przekwas, A. J.; Yang, H. Q.; Gross, K. W.

1990-07-01

A direct numerical simulation method is described for predicting the deformation of laminar liquid jets. In the present nonlinear direct simulation, the convective term, which has been discarded in past linear analyses by Rayleigh and others, is included in the hydrodynamic equations. It is shown that only by maintaining full complexity of the nonlinear surface tension term accurate drop formation can be predicted. The continuity and momentum equations in the transient form are integrated on an adaptive grid, conforming the jet and surface wave shape. The equations, which are parabolic in time and elliptic in space, are solved by a TVD scheme with characteristic flux splitting. The results of the present work are discussed and compared with available measurements and other analyses. The comparison shows that among the predictions, the current 1-D direct simulation results agree best with the experimental data. Furthermore, the computer time requirements are much (an order of magnitude) smaller than those of previously reported multidimensional analyses.

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 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.

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.

Surface entropy of liquids via a direct Monte Carlo approach - Application to liquid Si

NASA Technical Reports Server (NTRS)

Wang, Z. Q.; Stroud, D.

1990-01-01

Two methods are presented for a direct Monte Carlo evaluation of the surface entropy S(s) of a liquid interacting by specified, volume-independent potentials. The first method is based on an application of the approach of Ferrenberg and Swendsen (1988, 1989) to Monte Carlo simulations at two different temperatures; it gives much more reliable results for S(s) in liquid Si than previous calculations based on numerical differentiation. The second method expresses the surface entropy directly as a canonical average at fixed temperature.

Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks.

PubMed

Shen, Lin; Wu, Jingheng; Yang, Weitao

2016-10-11

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

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.

Scaling effects in direct shear tests

USGS Publications Warehouse

Orlando, A.D.; Hanes, D.M.; Shen, H.H.

2009-01-01

Laboratory experiments of the direct shear test were performed on spherical particles of different materials and diameters. Results of the bulk friction vs. non-dimensional shear displacement are presented as a function of the non-dimensional particle diameter. Simulations of the direct shear test were performed using the Discrete Element Method (DEM). The simulation results show Considerable differences with the physical experiments. Particle level material properties, such as the coefficients of static friction, restitution and rolling friction need to be known a priori in order to guarantee that the simulation results are an accurate representation of the physical phenomenon. Furthermore, laboratory results show a clear size dependency on the results, with smaller particles having a higher bulk friction than larger ones. ?? 2009 American Institute of Physics.

A mass-conserving mixed Fourier-Galerkin B-Spline-collocation method for Direct Numerical Simulation of the variable-density Navier-Stokes equations

NASA Astrophysics Data System (ADS)

Reuter, Bryan; Oliver, Todd; Lee, M. K.; Moser, Robert

2017-11-01

We present an algorithm for a Direct Numerical Simulation of the variable-density Navier-Stokes equations based on the velocity-vorticity approach introduced by Kim, Moin, and Moser (1987). In the current work, a Helmholtz decomposition of the momentum is performed. Evolution equations for the curl and the Laplacian of the divergence-free portion are formulated by manipulation of the momentum equations and the curl-free portion is reconstructed by enforcing continuity. The solution is expanded in Fourier bases in the homogeneous directions and B-Spline bases in the inhomogeneous directions. Discrete equations are obtained through a mixed Fourier-Galerkin and collocation weighted residual method. The scheme is designed such that the numerical solution conserves mass locally and globally by ensuring the discrete divergence projection is exact through the use of higher order splines in the inhomogeneous directions. The formulation is tested on multiple variable-density flow problems.

An efficient direct method for image registration of flat objects

NASA Astrophysics Data System (ADS)

Nikolaev, Dmitry; Tihonkih, Dmitrii; Makovetskii, Artyom; Voronin, Sergei

2017-09-01

Image alignment of rigid surfaces is a rapidly developing area of research and has many practical applications. Alignment methods can be roughly divided into two types: feature-based methods and direct methods. Known SURF and SIFT algorithms are examples of the feature-based methods. Direct methods refer to those that exploit the pixel intensities without resorting to image features and image-based deformations are general direct method to align images of deformable objects in 3D space. Nevertheless, it is not good for the registration of images of 3D rigid objects since the underlying structure cannot be directly evaluated. In the article, we propose a model that is suitable for image alignment of rigid flat objects under various illumination models. The brightness consistency assumptions used for reconstruction of optimal geometrical transformation. Computer simulation results are provided to illustrate the performance of the proposed algorithm for computing of an accordance between pixels of two images.

Adaptive Monte Carlo methods

NASA Astrophysics Data System (ADS)

Fasnacht, Marc

We develop adaptive Monte Carlo methods for the calculation of the free energy as a function of a parameter of interest. The methods presented are particularly well-suited for systems with complex energy landscapes, where standard sampling techniques have difficulties. The Adaptive Histogram Method uses a biasing potential derived from histograms recorded during the simulation to achieve uniform sampling in the parameter of interest. The Adaptive Integration method directly calculates an estimate of the free energy from the average derivative of the Hamiltonian with respect to the parameter of interest and uses it as a biasing potential. We compare both methods to a state of the art method, and demonstrate that they compare favorably for the calculation of potentials of mean force of dense Lennard-Jones fluids. We use the Adaptive Integration Method to calculate accurate potentials of mean force for different types of simple particles in a Lennard-Jones fluid. Our approach allows us to separate the contributions of the solvent to the potential of mean force from the effect of the direct interaction between the particles. With contributions of the solvent determined, we can find the potential of mean force directly for any other direct interaction without additional simulations. We also test the accuracy of the Adaptive Integration Method on a thermodynamic cycle, which allows us to perform a consistency check between potentials of mean force and chemical potentials calculated using the Adaptive Integration Method. The results demonstrate a high degree of consistency of the method.

Review of numerical methods for simulation of the aortic root: Present and future directions

NASA Astrophysics Data System (ADS)

Mohammadi, Hossein; Cartier, Raymond; Mongrain, Rosaire

2016-05-01

Heart valvular disease is still one of the main causes of mortality and morbidity in develop countries. Numerical modeling has gained considerable attention in studying hemodynamic conditions associated with valve abnormalities. Simulating the large displacement of the valve in the course of the cardiac cycle needs a well-suited numerical method to capture the natural biomechanical phenomena which happens in the valve. The paper aims to review the principal progress of the numerical approaches for studying the hemodynamic of the aortic valve. In addition, the future directions of the current approaches as well as their potential clinical applications are discussed.

DOA Finding with Support Vector Regression Based Forward-Backward Linear Prediction.

PubMed

Pan, Jingjing; Wang, Yide; Le Bastard, Cédric; Wang, Tianzhen

2017-05-27

Direction-of-arrival (DOA) estimation has drawn considerable attention in array signal processing, particularly with coherent signals and a limited number of snapshots. Forward-backward linear prediction (FBLP) is able to directly deal with coherent signals. Support vector regression (SVR) is robust with small samples. This paper proposes the combination of the advantages of FBLP and SVR in the estimation of DOAs of coherent incoming signals with low snapshots. The performance of the proposed method is validated with numerical simulations in coherent scenarios, in terms of different angle separations, numbers of snapshots, and signal-to-noise ratios (SNRs). Simulation results show the effectiveness of the proposed method.

Intercomparison of 3D pore-scale flow and solute transport simulation methods

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

Yang, Xiaofan; Mehmani, Yashar; Perkins, William A.

2016-09-01

Multiple numerical approaches have been developed to simulate porous media fluid flow and solute transport at the pore scale. These include methods that 1) explicitly model the three-dimensional geometry of pore spaces and 2) those that conceptualize the pore space as a topologically consistent set of stylized pore bodies and pore throats. In previous work we validated a model of class 1, based on direct numerical simulation using computational fluid dynamics (CFD) codes, against magnetic resonance velocimetry (MRV) measurements of pore-scale velocities. Here we expand that validation to include additional models of class 1 based on the immersed-boundary method (IMB),more » lattice Boltzmann method (LBM), smoothed particle hydrodynamics (SPH), as well as a model of class 2 (a pore-network model or PNM). The PNM approach used in the current study was recently improved and demonstrated to accurately simulate solute transport in a two-dimensional experiment. While the PNM approach is computationally much less demanding than direct numerical simulation methods, the effect of conceptualizing complex three-dimensional pore geometries on solute transport in the manner of PNMs has not been fully determined. We apply all four approaches (CFD, LBM, SPH and PNM) to simulate pore-scale velocity distributions and nonreactive solute transport, and intercompare the model results with previously reported experimental observations. Experimental observations are limited to measured pore-scale velocities, so solute transport comparisons are made only among the various models. Comparisons are drawn both in terms of macroscopic variables (e.g., permeability, solute breakthrough curves) and microscopic variables (e.g., local velocities and concentrations).« less

Simulation of the turbulent Rayleigh-Benard problem using a spectral/finite difference technique

NASA Technical Reports Server (NTRS)

Eidson, T. M.; Hussaini, M. Y.; Zang, T. A.

1986-01-01

The three-dimensional, incompressible Navier-Stokes and energy equations with the Bousinesq assumption have been directly simulated at a Rayleigh number of 3.8 x 10 to the 5th power and a Prandtl number of 0.76. In the vertical direction, wall boundaries were used and in the horizontal, periodic boundary conditions were used. A spectral/finite difference numerical method was used to simulate the flow. The flow at these conditions is turbulent and a sufficiently fine mesh was used to capture all relevant flow scales. The results of the simulation are compared to experimental data to justify the conclusion that the small scale motion is adequately resolved.

Direct simulation Monte Carlo method for gas flows in micro-channels with bends with added curvature

NASA Astrophysics Data System (ADS)

Tisovský, Tomáš; Vít, Tomáš

Gas flows in micro-channels are simulated using an open source Direct Simulation Monte Carlo (DSMC) code dsmcFOAM for general application to rarefied gas flow written within the framework of the open source C++ toolbox called OpenFOAM. Aim of this paper is to investigate the flow in micro-channel with bend with added curvature. Results are compared with flows in channel without added curvature and equivalent straight channel. Effects of micro-channel bend was already thoroughly investigated by White et al. Geometry proposed by White is also used here for refference.

Simulations of Ground and Space-Based Oxygen Atom Experiments

NASA Technical Reports Server (NTRS)

Finchum, A. (Technical Monitor); Cline, J. A.; Minton, T. K.; Braunstein, M.

2003-01-01

A low-earth orbit (LEO) materials erosion scenario and the ground-based experiment designed to simulate it are compared using the direct-simulation Monte Carlo (DSMC) method. The DSMC model provides a detailed description of the interactions between the hyperthermal gas flow and a normally oriented flat plate for each case. We find that while the general characteristics of the LEO exposure are represented in the ground-based experiment, multi-collision effects can potentially alter the impact energy and directionality of the impinging molecules in the ground-based experiment. Multi-collision phenomena also affect downstream flux measurements.

A method for obtaining a statistically stationary turbulent free shear flow

NASA Technical Reports Server (NTRS)

Timson, Stephen F.; Lele, S. K.; Moser, R. D.

1994-01-01

The long-term goal of the current research is the study of Large-Eddy Simulation (LES) as a tool for aeroacoustics. New algorithms and developments in computer hardware are making possible a new generation of tools for aeroacoustic predictions, which rely on the physics of the flow rather than empirical knowledge. LES, in conjunction with an acoustic analogy, holds the promise of predicting the statistics of noise radiated to the far-field of a turbulent flow. LES's predictive ability will be tested through extensive comparison of acoustic predictions based on a Direct Numerical Simulation (DNS) and LES of the same flow, as well as a priori testing of DNS results. The method presented here is aimed at allowing simulation of a turbulent flow field that is both simple and amenable to acoustic predictions. A free shear flow is homogeneous in both the streamwise and spanwise directions and which is statistically stationary will be simulated using equations based on the Navier-Stokes equations with a small number of added terms. Studying a free shear flow eliminates the need to consider flow-surface interactions as an acoustic source. The homogeneous directions and the flow's statistically stationary nature greatly simplify the application of an acoustic analogy.

Simulation of the hot rolling of steel with direct iteration

NASA Astrophysics Data System (ADS)

Hanoglu, Umut; Šarler, Božidar

2017-10-01

In this study a simulation system based on the meshless Local Radial Basis Function Collocation Method (LRBFCM) is applied for the hot rolling of steel. Rolling is a complex, 3D, thermo-mechanical problem; however, 2D cross-sectional slices are used as computational domains that are aligned with the rolling direction and no heat flow or strain is considered in the direction that is orthogonal to the slices. For each predefined position with respect to the rolling direction, the solution procedure is repeated until the slice reaches the final rolling position. Collocation nodes are initially distributed over the domain and boundaries of the initial slice. A local solution is achieved by considering the overlapping influence domains with either 5 or 7 nodes. Radial Basis Functions (RBFs) are used for the temperature discretization in the thermal model and displacement discretization in the mechanical model. The meshless solution procedure does not require a mesh-generation algorithm in the classic sense. Strong-form mechanical and thermal models are run for each slice regarding the contact with the roll's surface. Ideal plastic material behavior is considered for the mechanical results, where the nonlinear stress-strain relation is solved with a direct iteration. The majority of the Finite Element Model (FEM) simulations, including commercial software, use a conventional Newton-Raphson algorithm. However, direct iteration is chosen here due to its better compatibility with meshless methods. In order to overcome any unforeseen stability issues, the redistribution of the nodes by Elliptic Node Generation (ENG) is applied to one or more slices throughout the simulation. The rolling simulation presented here helps the user to design, test and optimize different rolling schedules. The results can be seen minutes after the simulation's start in terms of temperature, displacement, stress and strain fields as well as important technological parameters, like the roll-separating forces, roll toque, etc. An example of a rolling simulation, in which an initial size of 110x110 mm steel is rolled to a round bar with 80 mm diameter, is shown in Fig. 3. A user-friendly computer application for industrial use is created by using the C# and .NET frameworks.

The Investigation of Ghost Fluid Method for Simulating the Compressible Two-Medium Flow

NASA Astrophysics Data System (ADS)

Lu, Hai Tian; Zhao, Ning; Wang, Donghong

2016-06-01

In this paper, we investigate the conservation error of the two-dimensional compressible two-medium flow simulated by the front tracking method. As the improved versions of the original ghost fluid method, the modified ghost fluid method and the real ghost fluid method are selected to define the interface boundary conditions, respectively, to show different effects on the conservation error. A Riemann problem is constructed along the normal direction of the interface in the front tracking method, with the goal of obtaining an efficient procedure to track the explicit sharp interface precisely. The corresponding Riemann solutions are also used directly in these improved ghost fluid methods. Extensive numerical examples including the sod tube and the shock-bubble interaction are tested to calculate the conservation error. It is found that these two ghost fluid methods have distinctive performances for different initial conditions of the flow field, and the related conclusions are made to suggest the best choice for the combination.

Nonadiabatic Ab Initio Molecular Dynamics with the Floating Occupation Molecular Orbital-Complete Active Space Configuration Interaction Method [Non-Adiabatic Ab Initio Molecular Dynamics with Floating Occupation Molecular Orbitals CASCI Method

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

Hollas, Daniel; Sistik, Lukas; Hohenstein, Edward G.

Here, we show that the floating occupation molecular orbital complete active space configuration interaction (FOMO-CASCI) method is a promising alternative to the widely used complete active space self-consistent field (CASSCF) method in direct nonadiabatic dynamics simulations. We have simulated photodynamics of three archetypal molecules in photodynamics: ethylene, methaniminium cation, and malonaldehyde. We compared the time evolution of electronic populations and reaction mechanisms as revealed by the FOMO-CASCI and CASSCF approaches. Generally, the two approaches provide similar results. Some dynamical differences are observed, but these can be traced back to energetically minor differences in the potential energy surfaces. We suggest thatmore » the FOMO-CASCI method represents, due to its efficiency and stability, a promising approach for direct ab initio dynamics in the excited state.« less

Multiple Point Statistics algorithm based on direct sampling and multi-resolution images

NASA Astrophysics Data System (ADS)

Julien, S.; Renard, P.; Chugunova, T.

2017-12-01

Multiple Point Statistics (MPS) has become popular for more than one decade in Earth Sciences, because these methods allow to generate random fields reproducing highly complex spatial features given in a conceptual model, the training image, while classical geostatistics techniques based on bi-point statistics (covariance or variogram) fail to generate realistic models. Among MPS methods, the direct sampling consists in borrowing patterns from the training image to populate a simulation grid. This latter is sequentially filled by visiting each of these nodes in a random order, and then the patterns, whose the number of nodes is fixed, become narrower during the simulation process, as the simulation grid is more densely informed. Hence, large scale structures are caught in the beginning of the simulation and small scale ones in the end. However, MPS may mix spatial characteristics distinguishable at different scales in the training image, and then loose the spatial arrangement of different structures. To overcome this limitation, we propose to perform MPS simulation using a decomposition of the training image in a set of images at multiple resolutions. Applying a Gaussian kernel onto the training image (convolution) results in a lower resolution image, and iterating this process, a pyramid of images depicting fewer details at each level is built, as it can be done in image processing for example to lighten the space storage of a photography. The direct sampling is then employed to simulate the lowest resolution level, and then to simulate each level, up to the finest resolution, conditioned to the level one rank coarser. This scheme helps reproduce the spatial structures at any scale of the training image and then generate more realistic models. We illustrate the method with aerial photographies (satellite images) and natural textures. Indeed, these kinds of images often display typical structures at different scales and are well-suited for MPS simulation techniques.

Finding Direction in the Search for Selection.

PubMed

Thiltgen, Grant; Dos Reis, Mario; Goldstein, Richard A

2017-01-01

Tests for positive selection have mostly been developed to look for diversifying selection where change away from the current amino acid is often favorable. However, in many cases we are interested in directional selection where there is a shift toward specific amino acids, resulting in increased fitness in the species. Recently, a few methods have been developed to detect and characterize directional selection on a molecular level. Using the results of evolutionary simulations as well as HIV drug resistance data as models of directional selection, we compare two such methods with each other, as well as against a standard method for detecting diversifying selection. We find that the method to detect diversifying selection also detects directional selection under certain conditions. One method developed for detecting directional selection is powerful and accurate for a wide range of conditions, while the other can generate an excessive number of false positives.

An improved principal component analysis based region matching method for fringe direction estimation

NASA Astrophysics Data System (ADS)

He, A.; Quan, C.

2018-04-01

The principal component analysis (PCA) and region matching combined method is effective for fringe direction estimation. However, its mask construction algorithm for region matching fails in some circumstances, and the algorithm for conversion of orientation to direction in mask areas is computationally-heavy and non-optimized. We propose an improved PCA based region matching method for the fringe direction estimation, which includes an improved and robust mask construction scheme, and a fast and optimized orientation-direction conversion algorithm for the mask areas. Along with the estimated fringe direction map, filtered fringe pattern by automatic selective reconstruction modification and enhanced fast empirical mode decomposition (ASRm-EFEMD) is used for Hilbert spiral transform (HST) to demodulate the phase. Subsequently, windowed Fourier ridge (WFR) method is used for the refinement of the phase. The robustness and effectiveness of proposed method are demonstrated by both simulated and experimental fringe patterns.

Pediatric laryngeal simulator using 3D printed models: A novel technique.

PubMed

Kavanagh, Katherine R; Cote, Valerie; Tsui, Yvonne; Kudernatsch, Simon; Peterson, Donald R; Valdez, Tulio A

2017-04-01

Simulation to acquire and test technical skills is an essential component of medical education and residency training in both surgical and nonsurgical specialties. High-quality simulation education relies on the availability, accessibility, and reliability of models. The objective of this work was to describe a practical pediatric laryngeal model for use in otolaryngology residency training. Ideally, this model would be low-cost, have tactile properties resembling human tissue, and be reliably reproducible. Pediatric laryngeal models were developed using two manufacturing methods: direct three-dimensional (3D) printing of anatomical models and casted anatomical models using 3D-printed molds. Polylactic acid, acrylonitrile butadiene styrene, and high-impact polystyrene (HIPS) were used for the directly printed models, whereas a silicone elastomer (SE) was used for the casted models. The models were evaluated for anatomic quality, ease of manipulation, hardness, and cost of production. A tissue likeness scale was created to validate the simulation model. Fleiss' Kappa rating was performed to evaluate interrater agreement, and analysis of variance was performed to evaluate differences among the materials. The SE provided the most anatomically accurate models, with the tactile properties allowing for surgical manipulation of the larynx. Direct 3D printing was more cost-effective than the SE casting method but did not possess the material properties and tissue likeness necessary for surgical simulation. The SE models of the pediatric larynx created from a casting method demonstrated high quality anatomy, tactile properties comparable to human tissue, and easy manipulation with standard surgical instruments. Their use in a reliable, low-cost, accessible, modular simulation system provides a valuable training resource for otolaryngology residents. N/A. Laryngoscope, 127:E132-E137, 2017. © 2016 The American Laryngological, Rhinological and Otological Society, Inc.

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.

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

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

Sharma, D; Badano, A; Sempau, J

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

Maximization of the directivity ratio with the desired audible gain level for broadband design of near field loudspeaker arrays

NASA Astrophysics Data System (ADS)

Kim, Daesung; Kim, Kihyun; Wang, Semyung; Lee, Sung Q.; Crocker, Malcolm J.

2011-11-01

This paper mainly addresses design methods for near field loudspeaker arrays. These methods have been studied recently since they can be used to realize a personal audio space without the use of headphones. From a practical view point, they can also be used to form a directional sound beam within a short distance from the sources especially using a linear loudspeaker array. In this regard, we re-analyzed the previous near field beamforming methods in order to obtain a comprehensive near field beamforming formulation. Broadband directivity control is proposed for multi-objective optimization, which maximizes the directivity with the desired gain, where both the directivity and the gain are commonly used array performance measures. This method of control aims to form a directive sound beam within a short distance while widening the frequency range of the beamforming. Simulation and experimental results demonstrate that broadband directivity control achieves higher directivity and gain over our whole frequency range of interest compared with previous beamforming methods.

Pedestrian simulation and distribution in urban space based on visibility analysis and agent simulation

NASA Astrophysics Data System (ADS)

Ying, Shen; Li, Lin; Gao, Yurong

2009-10-01

Spatial visibility analysis is the important direction of pedestrian behaviors because our visual conception in space is the straight method to get environment information and navigate your actions. Based on the agent modeling and up-tobottom method, the paper develop the framework about the analysis of the pedestrian flow depended on visibility. We use viewshed in visibility analysis and impose the parameters on agent simulation to direct their motion in urban space. We analyze the pedestrian behaviors in micro-scale and macro-scale of urban open space. The individual agent use visual affordance to determine his direction of motion in micro-scale urban street on district. And we compare the distribution of pedestrian flow with configuration in macro-scale urban environment, and mine the relationship between the pedestrian flow and distribution of urban facilities and urban function. The paper first computes the visibility situations at the vantage point in urban open space, such as street network, quantify the visibility parameters. The multiple agents use visibility parameters to decide their direction of motion, and finally pedestrian flow reach to a stable state in urban environment through the simulation of multiple agent system. The paper compare the morphology of visibility parameters and pedestrian distribution with urban function and facilities layout to confirm the consistence between them, which can be used to make decision support in urban design.

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

PubMed

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

2011-04-15

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

Micro- and Macro-Fluid Dynamics and Acoustics of Resonant Liners

NASA Technical Reports Server (NTRS)

Tam, Christopher K. W.; Watson, Willie (Technical Monitor)

2002-01-01

The objectives of this project are to perform direct numerical simulation of the micro-fluid and acoustic fields of a resonant acoustic liner and to investigate the physical processes by which incident sound waves are damped by the acoustic liner. We would like to report that our research work and results have fulfilled both objectives of the grant. The following is a summary of the important accomplishments: (1) Two dimensional direct numerical simulation of the flow and acoustic field around the cavity of resonant liner were successfully carried out; (2) The simulations of (1) were extended to include a laminar grazing flow; (3) The numerical simulations provided strong evidence that there are two principal mechanisms by which a resonant liner damps out an incident acoustic wave; (4) A validation test was performed by comparing the computed dissipation coefficients (not impedance) with impedance tube measurements done at GTRI; and (5) Some resources of this grant were used to support the development of new CAA methods. (Our work on numerical simulation of acoustic liners has benefited by the availability of these improved methods).

Direct comparison of phase-sensitive vibrational sum frequency generation with maximum entropy method: case study of water.

PubMed

de Beer, Alex G F; Samson, Jean-Sebastièn; Hua, Wei; Huang, Zishuai; Chen, Xiangke; Allen, Heather C; Roke, Sylvie

2011-12-14

We present a direct comparison of phase sensitive sum-frequency generation experiments with phase reconstruction obtained by the maximum entropy method. We show that both methods lead to the same complex spectrum. Furthermore, we discuss the strengths and weaknesses of each of these methods, analyzing possible sources of experimental and analytical errors. A simulation program for maximum entropy phase reconstruction is available at: http://lbp.epfl.ch/. © 2011 American Institute of Physics

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.

[Measurements of the concentration of atmospheric CO2 based on OP/FTIR method and infrared reflecting scanning Fourier transform spectrometry].

PubMed

Wei, Ru-Yi; Zhou, Jin-Song; Zhang, Xue-Min; Yu, Tao; Gao, Xiao-Hui; Ren, Xiao-Qiang

2014-11-01

The present paper describes the observations and measurements of the infrared absorption spectra of CO2 on the Earth's surface with OP/FTIR method by employing a mid-infrared reflecting scanning Fourier transform spectrometry, which are the first results produced by the first prototype in China developed by the team of authors. This reflecting scanning Fourier transform spectrometry works in the spectral range 2 100-3 150 cm(-1) with a spectral resolution of 2 cm(-1). Method to measure the atmospheric molecules was described and mathematical proof and quantitative algorithms to retrieve molecular concentration were established. The related models were performed both by a direct method based on the Beer-Lambert Law and by a simulating-fitting method based on HITRAN database and the instrument functions. Concentrations of CO2 were retrieved by the two models. The results of observation and modeling analyses indicate that the concentrations have a distribution of 300-370 ppm, and show tendency that going with the variation of the environment they first decrease slowly and then increase rapidly during the observation period, and reached low points in the afternoon and during the sunset. The concentrations with measuring times retrieved by the direct method and by the simulating-fitting method agree with each other very well, with the correlation of all the data is up to 99.79%, and the relative error is no more than 2.00%. The precision for retrieving is relatively high. The results of this paper demonstrate that, in the field of detecting atmospheric compositions, OP/FTIR method performed by the Infrared reflecting scanning Fourier transform spectrometry is a feasible and effective technical approach, and either the direct method or the simulating-fitting method is capable of retrieving concentrations with high precision.

Analysis of Aerodynamic Load of LSU-03 (LAPAN Surveillance UAV-03) Propeller

NASA Astrophysics Data System (ADS)

Rahmadi Nuranto, Awang; Jamaludin Fitroh, Ahmad; Syamsudin, Hendri

2018-04-01

The existing propeller of the LSU-03 aircraft is made of wood. To improve structural strength and obtain better mechanical properties, the propeller will be redesigned usingcomposite materials. It is necessary to simulate and analyze the design load. This research paper explainsthe simulation and analysis of aerodynamic load prior to structural design phase of composite propeller. Aerodynamic load calculations are performed using both the Blade Element Theory(BET) and the Computational Fluid Dynamic (CFD)simulation. The result of both methods show a close agreement, the different thrust forces is only 1.2 and 4.1% for two type mesh. Thus the distribution of aerodynamic loads along the surface of the propeller blades of the 3-D CFD simulation results are considered valid and ready to design the composite structure. TheCFD results is directly imported to the structure model using the Direct Import CFD / One-Way Fluid Structure Interaction (FSI) method. Design load of propeller is chosen at the flight condition at speed of 20 km/h at 7000 rpm.

Direct simulation Monte Carlo prediction of on-orbit contaminant deposit levels for HALOE

NASA Technical Reports Server (NTRS)

Woronowicz, Michael S.; Rault, Didier F. G.

1994-01-01

A three-dimensional version of the direct simulation Monte Carlo method is adapted to assess the contamination environment surrounding a highly detailed model of the Upper Atmosphere Research Satellite. Emphasis is placed on simulating a realistic, worst-case set of flow field and surface conditions and geometric orientations for the satellite in order to estimate an upper limit for the cumulative level of volatile organic molecular deposits at the aperture of the Halogen Occultation Experiment. A detailed description of the adaptation of this solution method to the study of the satellite's environment is also presented. Results pertaining to the satellite's environment are presented regarding contaminant cloud structure, cloud composition, and statistics of simulated molecules impinging on the target surface, along with data related to code performance. Using procedures developed in standard contamination analyses, along with many worst-case assumptions, the cumulative upper-limit level of volatile organic deposits on HALOE's aperture over the instrument's 35-month nominal data collection period is estimated at about 13,350 A.

Computation of the sound generated by isotropic turbulence

NASA Technical Reports Server (NTRS)

Sarkar, S.; Hussaini, M. Y.

1993-01-01

The acoustic radiation from isotropic turbulence is computed numerically. A hybrid direct numerical simulation approach which combines direct numerical simulation (DNS) of the turbulent flow with the Lighthill acoustic analogy is utilized. It is demonstrated that the hybrid DNS method is a feasible approach to the computation of sound generated by turbulent flows. The acoustic efficiency in the simulation of isotropic turbulence appears to be substantially less than that in subsonic jet experiments. The dominant frequency of the computed acoustic pressure is found to be somewhat larger than the dominant frequency of the energy-containing scales of motion. The acoustic power in the simulations is proportional to epsilon (M(sub t))(exp 5) where epsilon is the turbulent dissipation rate and M(sub t) is the turbulent Mach number. This is in agreement with the analytical result of Proudman (1952), but the constant of proportionality is smaller than the analytical result. Two different methods of computing the acoustic power from the DNS data bases yielded consistent results.

Simulation of digital mammography images

NASA Astrophysics Data System (ADS)

Workman, Adam

2005-04-01

A number of different technologies are available for digital mammography. However, it is not clear how differences in the physical performance aspects of the different imaging technologies affect clinical performance. Randomised controlled trials provide a means of gaining information on clinical performance however do not provide direct comparison of the different digital imaging technologies. This work describes a method of simulating the performance of different digital mammography systems. The method involves modifying the imaging performance parameters of images from a small field of view (SFDM), high resolution digital imaging system used for spot imaging. Under normal operating conditions this system produces images with higher signal-to-noise ratio (SNR) over a wide spatial frequency range than current full field digital mammography (FFDM) systems. The SFDM images can be 'degraded" by computer processing to simulate the characteristics of a FFDM system. Initial work characterised the physical performance (MTF, NPS) of the SFDM detector and developed a model and method for simulating signal transfer and noise properties of a FFDM system. It was found that the SNR properties of the simulated FFDM images were very similar to those measured from an actual FFDM system verifying the methodology used. The application of this technique to clinical images from the small field system will allow the clinical performance of different FFDM systems to be simulated and directly compared using the same clinical image datasets.

Constitutive Model Calibration via Autonomous Multiaxial Experimentation (Postprint)

DTIC Science & Technology

2016-09-17

test machine. Experimental data is reduced and finite element simulations are conducted in parallel with the test based on experimental strain...data is reduced and finite element simulations are conducted in parallel with the test based on experimental strain conditions. Optimization methods...be used directly in finite element simulations of more complex geometries. Keywords Axial/torsional experimentation • Plasticity • Constitutive model

Gaussian theory for spatially distributed self-propelled particles

NASA Astrophysics Data System (ADS)

Seyed-Allaei, Hamid; Schimansky-Geier, Lutz; Ejtehadi, Mohammad Reza

2016-12-01

Obtaining a reduced description with particle and momentum flux densities outgoing from the microscopic equations of motion of the particles requires approximations. The usual method, we refer to as truncation method, is to zero Fourier modes of the orientation distribution starting from a given number. Here we propose another method to derive continuum equations for interacting self-propelled particles. The derivation is based on a Gaussian approximation (GA) of the distribution of the direction of particles. First, by means of simulation of the microscopic model, we justify that the distribution of individual directions fits well to a wrapped Gaussian distribution. Second, we numerically integrate the continuum equations derived in the GA in order to compare with results of simulations. We obtain that the global polarization in the GA exhibits a hysteresis in dependence on the noise intensity. It shows qualitatively the same behavior as we find in particles simulations. Moreover, both global polarizations agree perfectly for low noise intensities. The spatiotemporal structures of the GA are also in agreement with simulations. We conclude that the GA shows qualitative agreement for a wide range of noise intensities. In particular, for low noise intensities the agreement with simulations is better as other approximations, making the GA to an acceptable candidates of describing spatially distributed self-propelled particles.

Designing Free Energy Surfaces That Match Experimental Data with Metadynamics

DOE PAGES

White, Andrew D.; Dama, James F.; Voth, Gregory A.

2015-04-30

Creating models that are consistent with experimental data is essential in molecular modeling. This is often done by iteratively tuning the molecular force field of a simulation to match experimental data. An alternative method is to bias a simulation, leading to a hybrid model composed of the original force field and biasing terms. Previously we introduced such a method called experiment directed simulation (EDS). EDS minimally biases simulations to match average values. We also introduce a new method called experiment directed metadynamics (EDM) that creates minimal biases for matching entire free energy surfaces such as radial distribution functions and phi/psimore » angle free energies. It is also possible with EDM to create a tunable mixture of the experimental data and free energy of the unbiased ensemble with explicit ratios. EDM can be proven to be convergent, and we also present proof, via a maximum entropy argument, that the final bias is minimal and unique. Examples of its use are given in the construction of ensembles that follow a desired free energy. Finally, the example systems studied include a Lennard-Jones fluid made to match a radial distribution function, an atomistic model augmented with bioinformatics data, and a three-component electrolyte solution where ab initio simulation data is used to improve a classical empirical model.« less

Designing free energy surfaces that match experimental data with metadynamics.

PubMed

White, Andrew D; Dama, James F; Voth, Gregory A

2015-06-09

Creating models that are consistent with experimental data is essential in molecular modeling. This is often done by iteratively tuning the molecular force field of a simulation to match experimental data. An alternative method is to bias a simulation, leading to a hybrid model composed of the original force field and biasing terms. We previously introduced such a method called experiment directed simulation (EDS). EDS minimally biases simulations to match average values. In this work, we introduce a new method called experiment directed metadynamics (EDM) that creates minimal biases for matching entire free energy surfaces such as radial distribution functions and phi/psi angle free energies. It is also possible with EDM to create a tunable mixture of the experimental data and free energy of the unbiased ensemble with explicit ratios. EDM can be proven to be convergent, and we also present proof, via a maximum entropy argument, that the final bias is minimal and unique. Examples of its use are given in the construction of ensembles that follow a desired free energy. The example systems studied include a Lennard-Jones fluid made to match a radial distribution function, an atomistic model augmented with bioinformatics data, and a three-component electrolyte solution where ab initio simulation data is used to improve a classical empirical model.

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

NASA Technical Reports Server (NTRS)

Streett, C. L.

1998-01-01

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

Design and simulation of the direct drive servo system

NASA Astrophysics Data System (ADS)

Ren, Changzhi; Liu, Zhao; Song, Libin; Yi, Qiang; Chen, Ken; Zhang, Zhenchao

2010-07-01

As direct drive technology is finding their way into telescope drive designs for its many advantages, it would push to more reliable and cheaper solutions for future telescope complex motion system. However, the telescope drive system based on the direct drive technology is one high integrated electromechanical system, which one complex electromechanical design method is adopted to improve the efficiency, reliability and quality of the system during the design and manufacture circle. The telescope is one ultra-exact, ultra-speed, high precision and huge inertial instrument, which the direct torque motor adopted by the telescope drive system is different from traditional motor. This paper explores the design process and some simulation results are discussed.

Directly calculated electrical conductivity of hot dense hydrogen from molecular dynamics simulation beyond Kubo-Greenwood formula

NASA Astrophysics Data System (ADS)

Ma, Qian; Kang, Dongdong; Zhao, Zengxiu; Dai, Jiayu

2018-01-01

Electrical conductivity of hot dense hydrogen is directly calculated by molecular dynamics simulation with a reduced electron force field method, in which the electrons are represented as Gaussian wave packets with fixed sizes. Here, the temperature is higher than electron Fermi temperature ( T > 300 eV , ρ = 40 g / cc ). The present method can avoid the Coulomb catastrophe and give the limit of electrical conductivity based on the Coulomb interaction. We investigate the effect of ion-electron coupled movements, which is lost in the static method such as density functional theory based Kubo-Greenwood framework. It is found that the ionic dynamics, which contributes to the dynamical electrical microfield and electron-ion collisions, will reduce the conductivity significantly compared with the fixed ion configuration calculations.

A novel computational method to simulate non-enzymatic self-replication. [Abstract only

NASA Technical Reports Server (NTRS)

Navarro-Gonzalez, Rafael; Reggia, James A.; Wu, Jayoung; Chou, Hui-Hsien

1994-01-01

Non-enzymatic, template-directed synthesis of oligonucleotides has been extensively studied in the laboratory as a model to understand the kind of chemical processes that might have contributed to the origin of life on Earth. Several oligonucleotides have been shown to catalyze the synthesis of their complements from activated mononucleotides; however, a restricted number of them have been found to self-replicate. Recently we developed an efficient modified cellular automata method that supports the study of self-replicating oligonucleotides. With this method the oligonucleotide molecules are represented as active cells imbedded in a two-dimensional array of inactive cells symbolizing the environment. Random movements and probability-governed chemical reactions occurring in a cellular space can effectively simulate the experimental behavior observed in self-directed replication of oligonucleotides.

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).

Bias, precision and statistical power of analysis of covariance in the analysis of randomized trials with baseline imbalance: a simulation study

PubMed Central

2014-01-01

Background Analysis of variance (ANOVA), change-score analysis (CSA) and analysis of covariance (ANCOVA) respond differently to baseline imbalance in randomized controlled trials. However, no empirical studies appear to have quantified the differential bias and precision of estimates derived from these methods of analysis, and their relative statistical power, in relation to combinations of levels of key trial characteristics. This simulation study therefore examined the relative bias, precision and statistical power of these three analyses using simulated trial data. Methods 126 hypothetical trial scenarios were evaluated (126 000 datasets), each with continuous data simulated by using a combination of levels of: treatment effect; pretest-posttest correlation; direction and magnitude of baseline imbalance. The bias, precision and power of each method of analysis were calculated for each scenario. Results Compared to the unbiased estimates produced by ANCOVA, both ANOVA and CSA are subject to bias, in relation to pretest-posttest correlation and the direction of baseline imbalance. Additionally, ANOVA and CSA are less precise than ANCOVA, especially when pretest-posttest correlation ≥ 0.3. When groups are balanced at baseline, ANCOVA is at least as powerful as the other analyses. Apparently greater power of ANOVA and CSA at certain imbalances is achieved in respect of a biased treatment effect. Conclusions Across a range of correlations between pre- and post-treatment scores and at varying levels and direction of baseline imbalance, ANCOVA remains the optimum statistical method for the analysis of continuous outcomes in RCTs, in terms of bias, precision and statistical power. PMID:24712304

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.

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

Direct Monte Carlo simulation of chemical reaction systems: Simple bimolecular reactions

NASA Astrophysics Data System (ADS)

Piersall, Shannon D.; Anderson, James B.

1991-07-01

In applications to several simple reaction systems we have explored a ``direct simulation'' method for predicting and understanding the behavior of gas phase chemical reaction systems. This Monte Carlo method, originated by Bird, has been found remarkably successful in treating a number of difficult problems in rarefied dynamics. Extension to chemical reactions offers a powerful tool for treating reaction systems with nonthermal distributions, with coupled gas-dynamic and reaction effects, with emission and adsorption of radiation, and with many other effects difficult to treat in any other way. The usual differential equations of chemical kinetics are eliminated. For a bimolecular reaction of the type A+B→C+D with a rate sufficiently low to allow a continued thermal equilibrium of reactants we find that direct simulation reproduces the expected second order kinetics. Simulations for a range of temperatures yield the activation energies expected for the reaction models specified. For faster reactions under conditions leading to a depletion of energetic reactant species, the expected slowing of reaction rates and departures from equilibrium distributions are observed. The minimum sample sizes required for adequate simulations are as low as 1000 molecules for these cases. The calculations are found to be simple and straightforward for the homogeneous systems considered. Although computation requirements may be excessively high for very slow reactions, they are reasonably low for fast reactions, for which nonequilibrium effects are most important.

Simulating Matrix Crack and Delamination Interaction in a Clamped Tapered Beam

NASA Technical Reports Server (NTRS)

De Carvalho, N. V.; Seshadri, B. R.; Ratcliffe, J. G.; Mabson, G. E.; Deobald, L. R.

2017-01-01

Blind predictions were conducted to validate a discrete crack methodology based on the Floating Node Method to simulate matrix-crack/delamination interaction. The main novel aspects of the approach are: (1) the implementation of the floating node method via an 'extended interface element' to represent delaminations, matrix-cracks and their interaction, (2) application of directional cohesive elements to infer overall delamination direction, and (3) use of delamination direction and stress state at the delamination front to determine migration onset. Overall, good agreement was obtained between simulations and experiments. However, the validation exercise revealed the strong dependence of the simulation of matrix-crack/delamination interaction on the strength data (in this case transverse interlaminar strength, YT) used within the cohesive zone approach applied in this work. This strength value, YT, is itself dependent on the test geometry from which the strength measurement is taken. Thus, choosing an appropriate strength value becomes an ad-hoc step. As a consequence, further work is needed to adequately characterize and assess the accuracy and adequacy of cohesive zone approaches to model small crack growth and crack onset. Additionally, often when simulating damage progression with cohesive zone elements, the strength is lowered while keeping the fracture toughness constant to enable the use of coarser meshes. Results from the present study suggest that this approach is not recommended for any problem involving crack initiation, small crack growth or multiple crack interaction.

A New Combined Stepwise-Based High-Order Decoupled Direct and Reduced-Form Method To Improve Uncertainty Analysis in PM2.5 Simulations.

PubMed

Huang, Zhijiong; Hu, Yongtao; Zheng, Junyu; Yuan, Zibing; Russell, Armistead G; Ou, Jiamin; Zhong, Zhuangmin

2017-04-04

The traditional reduced-form model (RFM) based on the high-order decoupled direct method (HDDM), is an efficient uncertainty analysis approach for air quality models, but it has large biases in uncertainty propagation due to the limitation of the HDDM in predicting nonlinear responses to large perturbations of model inputs. To overcome the limitation, a new stepwise-based RFM method that combines several sets of local sensitive coefficients under different conditions is proposed. Evaluations reveal that the new RFM improves the prediction of nonlinear responses. The new method is applied to quantify uncertainties in simulated PM 2.5 concentrations in the Pearl River Delta (PRD) region of China as a case study. Results show that the average uncertainty range of hourly PM 2.5 concentrations is -28% to 57%, which can cover approximately 70% of the observed PM 2.5 concentrations, while the traditional RFM underestimates the upper bound of the uncertainty range by 1-6%. Using a variance-based method, the PM 2.5 boundary conditions and primary PM 2.5 emissions are found to be the two major uncertainty sources in PM 2.5 simulations. The new RFM better quantifies the uncertainty range in model simulations and can be applied to improve applications that rely on uncertainty information.

Contributions of numerical simulation data bases to the physics, modeling and measurement of turbulence

NASA Technical Reports Server (NTRS)

Moin, Parviz; Spalart, Philippe R.

1987-01-01

The use of simulation data bases for the examination of turbulent flows is an effective research tool. Studies of the structure of turbulence have been hampered by the limited number of probes and the impossibility of measuring all desired quantities. Also, flow visualization is confined to the observation of passive markers with limited field of view and contamination caused by time-history effects. Computer flow fields are a new resource for turbulence research, providing all the instantaneous flow variables in three-dimensional space. Simulation data bases also provide much-needed information for phenomenological turbulence modeling. Three dimensional velocity and pressure fields from direct simulations can be used to compute all the terms in the transport equations for the Reynolds stresses and the dissipation rate. However, only a few, geometrically simple flows have been computed by direct numerical simulation, and the inventory of simulation does not fully address the current modeling needs in complex turbulent flows. The availability of three-dimensional flow fields also poses challenges in developing new techniques for their analysis, techniques based on experimental methods, some of which are used here for the analysis of direct-simulation data bases in studies of the mechanics of turbulent flows.

A proposed simulation method for directed self-assembly of nanographene

NASA Astrophysics Data System (ADS)

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

2017-09-01

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

Direct Numerical Simulations of Concentration and Temperature Polarization in Direct Contact Membrane Distillation

NASA Astrophysics Data System (ADS)

Lou, Jincheng; Tilton, Nils

2017-11-01

Membrane distillation (MD) is a method of desalination with boundary layers that are challenging to simulate. MD is a thermal process in which warm feed and cool distilled water flow on opposite sides of a hydrophobic membrane. The temperature difference causes water to evaporate from the feed, travel through the membrane, and condense in the distillate. Two challenges to MD are temperature and concentration polarization. Temperature polarization represents a reduction in the transmembrane temperature difference due to heat transfer through the membrane. Concentration polarization describes the accumulation of solutes near the membrane. These phenomena reduce filtration and lead to membrane fouling. They are difficult to simulate due to the coupling between the velocity, temperature, and concentration fields on the membrane. Unsteady regimes are particularly challenging because noise at the outlets can pollute the near-membrane flow fields. We present the development of a finite-volume method for the simulation of fluid flow, heat, and mass transport in MD systems. Using the method, we perform a parametric study of the polarization boundary layers, and show that the concentration boundary layer shows self-similar behavior that satisfies power laws for the downstream growth. Funded by the U.S. Bureau of Reclamation.

LES, DNS and RANS for the analysis of high-speed turbulent reacting flows

NASA Technical Reports Server (NTRS)

Givi, Peyman

1994-01-01

The objective of this research is to continue our efforts in advancing the state of knowledge in Large Eddy Simulation (LES), Direct Numerical Simulation (DNS), and Reynolds Averaged Navier Stokes (RANS) methods for the analysis of high-speed reacting turbulent flows. In the first phase of this research, conducted within the past six months, focus was in three directions: RANS of turbulent reacting flows by Probability Density Function (PDF) methods, RANS of non-reacting turbulent flows by advanced turbulence closures, and LES of mixing dominated reacting flows by a dynamics subgrid closure. A summary of our efforts within the past six months of this research is provided in this semi-annual progress report.

A heuristic method for simulating open-data of arbitrary complexity that can be used to compare and evaluate machine learning methods.

PubMed

Moore, Jason H; Shestov, Maksim; Schmitt, Peter; Olson, Randal S

2018-01-01

A central challenge of developing and evaluating artificial intelligence and machine learning methods for regression and classification is access to data that illuminates the strengths and weaknesses of different methods. Open data plays an important role in this process by making it easy for computational researchers to easily access real data for this purpose. Genomics has in some examples taken a leading role in the open data effort starting with DNA microarrays. While real data from experimental and observational studies is necessary for developing computational methods it is not sufficient. This is because it is not possible to know what the ground truth is in real data. This must be accompanied by simulated data where that balance between signal and noise is known and can be directly evaluated. Unfortunately, there is a lack of methods and software for simulating data with the kind of complexity found in real biological and biomedical systems. We present here the Heuristic Identification of Biological Architectures for simulating Complex Hierarchical Interactions (HIBACHI) method and prototype software for simulating complex biological and biomedical data. Further, we introduce new methods for developing simulation models that generate data that specifically allows discrimination between different machine learning methods.

New Challenges in Computational Thermal Hydraulics

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

Yadigaroglu, George; Lakehal, Djamel

New needs and opportunities drive the development of novel computational methods for the design and safety analysis of light water reactors (LWRs). Some new methods are likely to be three dimensional. Coupling is expected between system codes, computational fluid dynamics (CFD) modules, and cascades of computations at scales ranging from the macro- or system scale to the micro- or turbulence scales, with the various levels continuously exchanging information back and forth. The ISP-42/PANDA and the international SETH project provide opportunities for testing applications of single-phase CFD methods to LWR safety problems. Although industrial single-phase CFD applications are commonplace, computational multifluidmore » dynamics is still under development. However, first applications are appearing; the state of the art and its potential uses are discussed. The case study of condensation of steam/air mixtures injected from a downward-facing vent into a pool of water is a perfect illustration of a simulation cascade: At the top of the hierarchy of scales, system behavior can be modeled with a system code; at the central level, the volume-of-fluid method can be applied to predict large-scale bubbling behavior; at the bottom of the cascade, direct-contact condensation can be treated with direct numerical simulation, in which turbulent flow (in both the gas and the liquid), interfacial dynamics, and heat/mass transfer are directly simulated without resorting to models.« less

3D superwide-angle one-way propagator and its application in seismic modeling and imaging

NASA Astrophysics Data System (ADS)

Jia, Xiaofeng; Jiang, Yunong; Wu, Ru-Shan

2018-07-01

Traditional one-way wave-equation based propagators have been widely used in past decades. Comparing to two-way propagators, one-way methods have higher efficiency and lower memory demands. These two features are especially important in solving large-scale 3D problems. However, regular one-way propagators cannot simulate waves that propagate in large angles within 90° because of their inherent wide angle limitation. Traditional one-way can only propagate along the determined direction (e.g., z-direction), so simulation of turning waves is beyond the ability of one-way methods. We develop 3D superwide-angle one-way propagator to overcome angle limitation and to simulate turning waves with superwide-angle propagation angle (>90°) for modeling and imaging complex geological structures. Wavefields propagating along vertical and horizontal directions are combined using typical stacking scheme. A weight function related to the propagation angle is used for combining and updating wavefields in each propagating step. In the implementation, we use graphics processing units (GPU) to accelerate the process. Typical workflow is designed to exploit the advantages of GPU architecture. Numerical examples show that the method achieves higher accuracy in modeling and imaging steep structures than regular one-way propagators. Actually, superwide-angle one-way propagator can be applied based on any one-way method to improve the effects of seismic modeling and imaging.

Direct simulation with vibration-dissociation coupling

NASA Technical Reports Server (NTRS)

Hash, David B.; Hassan, H. A.

1992-01-01

The majority of implementations of the Direct Simulation Monte Carlo (DSMC) method of Bird do not account for vibration-dissociation coupling. Haas and Boyd have proposed the vibrationally-favored dissociation model to accomplish this task. This model requires measurements of induction distance to determine model constants. A more general expression has been derived that does not require any experimental input. The model is used to calculate one-dimensional shock waves in nitrogen and the flow past a lunar transfer vehicle (LTV). For the conditions considered in the simulation, the influence of vibration-dissociation coupling on heat transfer in the stagnation region of the LTV can be significant.

Two new methods used to simulate the circumferential solar flux density concentrated on the absorber of a parabolic trough solar collector

NASA Astrophysics Data System (ADS)

Guo, Minghuan; Wang, Zhifeng; Sun, Feihu

2016-05-01

The optical efficiencies of a solar trough concentrator are important to the whole thermal performance of the solar collector, and the outer surface of the tube absorber is a key interface of energy flux. So it is necessary to simulate and analyze the concentrated solar flux density distributions on the tube absorber of a parabolic trough solar collector for various sun beam incident angles, with main optical errors considered. Since the solar trough concentrators are linear focusing, it is much of interest to investigate the solar flux density distribution on the cross-section profile of the tube absorber, rather than the flux density distribution along the focal line direction. Although a few integral approaches based on the "solar cone" concept were developed to compute the concentrated flux density for some simple trough concentrator geometries, all those integral approaches needed special integration routines, meanwhile, the optical parameters and geometrical properties of collectors also couldn't be changed conveniently. Flexible Monte Carlo ray trace (MCRT) methods are widely used to simulate the more accurate concentrated flux density distribution for compound parabolic solar trough concentrators, while generally they are quite time consuming. In this paper, we first mainly introduce a new backward ray tracing (BRT) method combined with the lumped effective solar cone, to simulate the cross-section flux density on the region of interest of the tube absorber. For BRT, bundles of rays are launched at absorber-surface points of interest, directly go through the glass cover of the absorber, strike on the uniformly sampled mirror segment centers in the close-related surface region of the parabolic reflector, and then direct to the effective solar cone around the incident sun beam direction after the virtual backward reflection. All the optical errors are convoluted into the effective solar cone. The brightness distribution of the effective solar cone is supposed to be circular Gaussian type. Then a parabolic trough solar collector of Euro Trough 150 is used as an example object to apply this BRT method. Euro Trough 150 is composed of RP3 mirror facets, with the focal length of 1.71m, aperture width of 5.77m, outer tube diameter of 0.07m. Also to verify the simulated flux density distributions, we establish a modified MCRT method. For this modified MCRT method, the random rays with weighted energy elements are launched in the close-related rectangle region in the aperture plane of the parabolic concentrator and the optical errors are statistically modeled in the stages of forward ray tracing process. Given the same concentrator geometric parameters and optical error values, the simulated results from these two ray tracing methods are in good consistence. The two highlights of this paper are the new optical simulation method, BRT, and figuring out the close-related mirror surface region for BRT and the close-related aperture region for MCRT in advance to effectively simulate the solar flux distribution on the absorber surface of a parabolic trough collector.

Numerical investigation and electro-acoustic modeling of measurement methods for the in-duct acoustical source parameters.

PubMed

Jang, Seung-Ho; Ih, Jeong-Guon

2003-02-01

It is known that the direct method yields different results from the indirect (or load) method in measuring the in-duct acoustic source parameters of fluid machines. The load method usually comes up with a negative source resistance, although a fairly accurate prediction of radiated noise can be obtained from any method. This study is focused on the effect of the time-varying nature of fluid machines on the output results of two typical measurement methods. For this purpose, a simplified fluid machine consisting of a reservoir, a valve, and an exhaust pipe is considered as representing a typical periodic, time-varying system and the measurement situations are simulated by using the method of characteristics. The equivalent circuits for such simulations are also analyzed by considering the system as having a linear time-varying source. It is found that the results from the load method are quite sensitive to the change of cylinder pressure or valve profile, in contrast to those from the direct method. In the load method, the source admittance turns out to be predominantly dependent on the valve admittance at the calculation frequency as well as the valve and load admittances at other frequencies. In the direct method, however, the source resistance is always positive and the source admittance depends mainly upon the zeroth order of valve admittance.

Direct Method Transcription for a Human-Class Translunar Injection Trajectory Optimization

NASA Technical Reports Server (NTRS)

Witzberger, Kevin E.; Zeiler, Tom

2012-01-01

This paper presents a new trajectory optimization software package developed in the framework of a low-to-high fidelity 3 degrees-of-freedom (DOF)/6-DOF vehicle simulation program named Mission Analysis Simulation Tool in Fortran (MASTIF) and its application to a translunar trajectory optimization problem. The functionality of the developed optimization package is implemented as a new "mode" in generalized settings to make it applicable for a general trajectory optimization problem. In doing so, a direct optimization method using collocation is employed for solving the problem. Trajectory optimization problems in MASTIF are transcribed to a constrained nonlinear programming (NLP) problem and solved with SNOPT, a commercially available NLP solver. A detailed description of the optimization software developed is provided as well as the transcription specifics for the translunar injection (TLI) problem. The analysis includes a 3-DOF trajectory TLI optimization and a 3-DOF vehicle TLI simulation using closed-loop guidance.

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

PubMed

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

2012-06-15

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

Direct numerical simulation of the laminar-turbulent transition at hypersonic flow speeds on a supercomputer

NASA Astrophysics Data System (ADS)

Egorov, I. V.; Novikov, A. V.; Fedorov, A. V.

2017-08-01

A method for direct numerical simulation of three-dimensional unsteady disturbances leading to a laminar-turbulent transition at hypersonic flow speeds is proposed. The simulation relies on solving the full three-dimensional unsteady Navier-Stokes equations. The computational technique is intended for multiprocessor supercomputers and is based on a fully implicit monotone approximation scheme and the Newton-Raphson method for solving systems of nonlinear difference equations. This approach is used to study the development of three-dimensional unstable disturbances in a flat-plate and compression-corner boundary layers in early laminar-turbulent transition stages at the free-stream Mach number M = 5.37. The three-dimensional disturbance field is visualized in order to reveal and discuss features of the instability development at the linear and nonlinear stages. The distribution of the skin friction coefficient is used to detect laminar and transient flow regimes and determine the onset of the laminar-turbulent transition.

Validation of three-dimensional incompressible spatial direct numerical simulation code: A comparison with linear stability and parabolic stability equation theories for boundary-layer transition on a flat plate

NASA Technical Reports Server (NTRS)

Joslin, Ronald D.; Streett, Craig L.; Chang, Chau-Lyan

1992-01-01

Spatially evolving instabilities in a boundary layer on a flat plate are computed by direct numerical simulation (DNS) of the incompressible Navier-Stokes equations. In a truncated physical domain, a nonstaggered mesh is used for the grid. A Chebyshev-collocation method is used normal to the wall; finite difference and compact difference methods are used in the streamwise direction; and a Fourier series is used in the spanwise direction. For time stepping, implicit Crank-Nicolson and explicit Runge-Kutta schemes are used to the time-splitting method. The influence-matrix technique is used to solve the pressure equation. At the outflow boundary, the buffer-domain technique is used to prevent convective wave reflection or upstream propagation of information from the boundary. Results of the DNS are compared with those from both linear stability theory (LST) and parabolized stability equation (PSE) theory. Computed disturbance amplitudes and phases are in very good agreement with those of LST (for small inflow disturbance amplitudes). A measure of the sensitivity of the inflow condition is demonstrated with both LST and PSE theory used to approximate inflows. Although the DNS numerics are very different than those of PSE theory, the results are in good agreement. A small discrepancy in the results that does occur is likely a result of the variation in PSE boundary condition treatment in the far field. Finally, a small-amplitude wave triad is forced at the inflow, and simulation results are compared with those of LST. Again, very good agreement is found between DNS and LST results for the 3-D simulations, the implication being that the disturbance amplitudes are sufficiently small that nonlinear interactions are negligible.

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

DTIC Science & Technology

2014-10-01

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

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.

Numerical simulation using vorticity-vector potential formulation

NASA Technical Reports Server (NTRS)

Tokunaga, Hiroshi

1993-01-01

An accurate and efficient computational method is needed for three-dimensional incompressible viscous flows in engineering applications. On solving the turbulent shear flows directly or using the subgrid scale model, it is indispensable to resolve the small scale fluid motions as well as the large scale motions. From this point of view, the pseudo-spectral method is used so far as the computational method. However, the finite difference or the finite element methods are widely applied for computing the flow with practical importance since these methods are easily applied to the flows with complex geometric configurations. However, there exist several problems in applying the finite difference method to direct and large eddy simulations. Accuracy is one of most important problems. This point was already addressed by the present author on the direct simulations on the instability of the plane Poiseuille flow and also on the transition to turbulence. In order to obtain high efficiency, the multi-grid Poisson solver is combined with the higher-order, accurate finite difference method. The formulation method is also one of the most important problems in applying the finite difference method to the incompressible turbulent flows. The three-dimensional Navier-Stokes equations have been solved so far in the primitive variables formulation. One of the major difficulties of this method is the rigorous satisfaction of the equation of continuity. In general, the staggered grid is used for the satisfaction of the solenoidal condition for the velocity field at the wall boundary. However, the velocity field satisfies the equation of continuity automatically in the vorticity-vector potential formulation. From this point of view, the vorticity-vector potential method was extended to the generalized coordinate system. In the present article, we adopt the vorticity-vector potential formulation, the generalized coordinate system, and the 4th-order accurate difference method as the computational method. We present the computational method and apply the present method to computations of flows in a square cavity at large Reynolds number in order to investigate its effectiveness.

Simulation in teaching regional anesthesia: current perspectives.

PubMed

Udani, Ankeet D; Kim, T Edward; Howard, Steven K; Mariano, Edward R

2015-01-01

The emerging subspecialty of regional anesthesiology and acute pain medicine represents an opportunity to evaluate critically the current methods of teaching regional anesthesia techniques and the practice of acute pain medicine. To date, there have been a wide variety of simulation applications in this field, and efficacy has largely been assumed. However, a thorough review of the literature reveals that effective teaching strategies, including simulation, in regional anesthesiology and acute pain medicine are not established completely yet. Future research should be directed toward comparative-effectiveness of simulation versus other accepted teaching methods, exploring the combination of procedural training with realistic clinical scenarios, and the application of simulation-based teaching curricula to a wider range of learner, from the student to the practicing physician.

Simulation in teaching regional anesthesia: current perspectives

PubMed Central

Udani, Ankeet D; Kim, T Edward; Howard, Steven K; Mariano, Edward R

2015-01-01

The emerging subspecialty of regional anesthesiology and acute pain medicine represents an opportunity to evaluate critically the current methods of teaching regional anesthesia techniques and the practice of acute pain medicine. To date, there have been a wide variety of simulation applications in this field, and efficacy has largely been assumed. However, a thorough review of the literature reveals that effective teaching strategies, including simulation, in regional anesthesiology and acute pain medicine are not established completely yet. Future research should be directed toward comparative-effectiveness of simulation versus other accepted teaching methods, exploring the combination of procedural training with realistic clinical scenarios, and the application of simulation-based teaching curricula to a wider range of learner, from the student to the practicing physician. PMID:26316812

Prediction of sound transmission loss through multilayered panels by using Gaussian distribution of directional incident energy

PubMed

Kang; Ih; Kim; Kim

2000-03-01

In this study, a new prediction method is suggested for sound transmission loss (STL) of multilayered panels of infinite extent. Conventional methods such as random or field incidence approach often given significant discrepancies in predicting STL of multilayered panels when compared with the experiments. In this paper, appropriate directional distributions of incident energy to predict the STL of multilayered panels are proposed. In order to find a weighting function to represent the directional distribution of incident energy on the wall in a reverberation chamber, numerical simulations by using a ray-tracing technique are carried out. Simulation results reveal that the directional distribution can be approximately expressed by the Gaussian distribution function in terms of the angle of incidence. The Gaussian function is applied to predict the STL of various multilayered panel configurations as well as single panels. The compared results between the measurement and the prediction show good agreements, which validate the proposed Gaussian function approach.

SIERRA - A 3-D device simulator for reliability modeling

NASA Astrophysics Data System (ADS)

Chern, Jue-Hsien; Arledge, Lawrence A., Jr.; Yang, Ping; Maeda, John T.

1989-05-01

SIERRA is a three-dimensional general-purpose semiconductor-device simulation program which serves as a foundation for investigating integrated-circuit (IC) device and reliability issues. This program solves the Poisson and continuity equations in silicon under dc, transient, and small-signal conditions. Executing on a vector/parallel minisupercomputer, SIERRA utilizes a matrix solver which uses an incomplete LU (ILU) preconditioned conjugate gradient square (CGS, BCG) method. The ILU-CGS method provides a good compromise between memory size and convergence rate. The authors have observed a 5x to 7x speedup over standard direct methods in simulations of transient problems containing highly coupled Poisson and continuity equations such as those found in reliability-oriented simulations. The application of SIERRA to parasitic CMOS latchup and dynamic random-access memory single-event-upset studies is described.

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.

[Cost accounting for gastrectomy under critical path--the usefulness of direct accounting of personnel expenses and a guide to shortening hospital stay].

PubMed

Nozue, M; Maruyama, T; Imamura, F; Fukue, M

2000-08-01

In this study, cost accounting was made for a surgical case of gastrectomy according to critical path (path) and the economic contribution of the path was determined. In addition, changes in the cost percentage with changes in number of hospital days were simulated. Basically, cost accounting was done by means of cost accounting by departments, which meets the concept of direct cost accounting of administered accounts. Personnel expenses were calculated by means of both direct and indirect calculations. In the direct method, the total hours personnel participated were recorded for calculation. In the indirect method, personnel expenses were calculated from the ratio of the income of the surgical department to that of other departments. Purchase prices for all materials and drugs used were recorded to check buying costs. According to the direct calculating method, the personnel expenses came to approximately 300,000 yen, total cost was approximately 700,000 yen, and the cost percentage was 59%. According to the indirect method, the personnel expenses were approximately 540,000 yen and the total cost was approximately 940,000 yen, the cost percentage being 80%. A simulation study of changes in the cost with changes in hospital days revealed that the cost percentages were assessed to be approximately 53% in 19 hospital days and approximately 45% in 12 hospital days.

UOE Pipe Manufacturing Process Simulation: Equipment Designing and Construction

NASA Astrophysics Data System (ADS)

Delistoian, Dmitri; Chirchor, Mihael

2017-12-01

UOE pipe manufacturing process influence directly on pipeline resilience and operation capacity. At present most spreaded pipe manufacturing method is UOE. This method is based on cold forming. After each technological step appears a certain stress and strain level. For pipe stress strain study is designed and constructed special equipment that simulate entire technological process.UOE pipe equipment is dedicated for manufacturing of longitudinally submerged arc welded DN 400 (16 inch) steel pipe.

Numerical modeling of separated flows at moderate Reynolds numbers appropriate for turbine blades and unmanned aero vehicles

NASA Astrophysics Data System (ADS)

Castiglioni, Giacomo

Flows over airfoils and blades in rotating machinery, for unmanned and micro-aerial vehicles, wind turbines, and propellers consist of a laminar boundary layer near the leading edge that is often followed by a laminar separation bubble and transition to turbulence further downstream. Typical Reynolds averaged Navier-Stokes turbulence models are inadequate for such flows. Direct numerical simulation is the most reliable, but is also the most computationally expensive alternative. This work assesses the capability of immersed boundary methods and large eddy simulations to reduce the computational requirements for such flows and still provide high quality results. Two-dimensional and three-dimensional simulations of a laminar separation bubble on a NACA-0012 airfoil at Rec = 5x104 and at 5° of incidence have been performed with an immersed boundary code and a commercial code using body fitted grids. Several sub-grid scale models have been implemented in both codes and their performance evaluated. For the two-dimensional simulations with the immersed boundary method the results show good agreement with the direct numerical simulation benchmark data for the pressure coefficient Cp and the friction coefficient Cf, but only when using dissipative numerical schemes. There is evidence that this behavior can be attributed to the ability of dissipative schemes to damp numerical noise coming from the immersed boundary. For the three-dimensional simulations the results show a good prediction of the separation point, but an inaccurate prediction of the reattachment point unless full direct numerical simulation resolution is used. The commercial code shows good agreement with the direct numerical simulation benchmark data in both two and three-dimensional simulations, but the presence of significant, unquantified numerical dissipation prevents a conclusive assessment of the actual prediction capabilities of very coarse large eddy simulations with low order schemes in general cases. Additionally, a two-dimensional sweep of angles of attack from 0° to 5° is performed showing a qualitative prediction of the jump in lift and drag coefficients due to the appearance of the laminar separation bubble. The numerical dissipation inhibits the predictive capabilities of large eddy simulations whenever it is of the same order of magnitude or larger than the sub-grid scale dissipation. The need to estimate the numerical dissipation is most pressing for low-order methods employed by commercial computational fluid dynamics codes. Following the recent work of Schranner et al., the equations and procedure for estimating the numerical dissipation rate and the numerical viscosity in a commercial code are presented. The method allows for the computation of the numerical dissipation rate and numerical viscosity in the physical space for arbitrary sub-domains in a self-consistent way, using only information provided by the code in question. The method is first tested for a three-dimensional Taylor-Green vortex flow in a simple cubic domain and compared with benchmark results obtained using an accurate, incompressible spectral solver. Afterwards the same procedure is applied for the first time to a realistic flow configuration, specifically to the above discussed laminar separation bubble flow over a NACA 0012 airfoil. The method appears to be quite robust and its application reveals that for the code and the flow in question the numerical dissipation can be significantly larger than the viscous dissipation or the dissipation of the classical Smagorinsky sub-grid scale model, confirming the previously qualitative finding.

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Evolution of the SCS curve number method and its applications to continuous runoff simulation

USDA-ARS?s Scientific Manuscript database

The Natural Resources Conservation Service (NRCS) [previously Soil Conservation Service (SCS)] developed the SCS runoff curve-number (CN) method for estimating direct runoff from storm rainfall. The NRCS uses the CN method for designing structures and for evaluating their effectiveness. Structural...

Molecular gas dynamics applied to low-thrust propulsion

NASA Astrophysics Data System (ADS)

Zelesnik, Donna; Penko, Paul F.; Boyd, Iain D.

1993-11-01

The Direct Simulation Monte Carlo method is currently being applied to study flowfields of small thrusters, including both the internal nozzle and the external plume flow. The DSMC method is employed because of its inherent ability to capture nonequilibrium effects and proper boundary physics in low-density flow that are not readily obtained by continuum methods. Accurate prediction of both the internal and external nozzle flow is important in determining plume expansion which, in turn, bears directly on impingement and contamination effects.

Molecular gas dynamics applied to low-thrust propulsion

NASA Technical Reports Server (NTRS)

Zelesnik, Donna; Penko, Paul F.; Boyd, Iain D.

1993-01-01

The Direct Simulation Monte Carlo method is currently being applied to study flowfields of small thrusters, including both the internal nozzle and the external plume flow. The DSMC method is employed because of its inherent ability to capture nonequilibrium effects and proper boundary physics in low-density flow that are not readily obtained by continuum methods. Accurate prediction of both the internal and external nozzle flow is important in determining plume expansion which, in turn, bears directly on impingement and contamination effects.

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

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

NASA Astrophysics Data System (ADS)

Ahn, Kyungjin

2015-02-01

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

2D modeling of direct laser metal deposition process using a finite particle method

NASA Astrophysics Data System (ADS)

Anedaf, T.; Abbès, B.; Abbès, F.; Li, Y. M.

2018-05-01

Direct laser metal deposition is one of the material additive manufacturing processes used to produce complex metallic parts. A thorough understanding of the underlying physical phenomena is required to obtain a high-quality parts. In this work, a mathematical model is presented to simulate the coaxial laser direct deposition process tacking into account of mass addition, heat transfer, and fluid flow with free surface and melting. The fluid flow in the melt pool together with mass and energy balances are solved using the Computational Fluid Dynamics (CFD) software NOGRID-points, based on the meshless Finite Pointset Method (FPM). The basis of the computations is a point cloud, which represents the continuum fluid domain. Each finite point carries all fluid information (density, velocity, pressure and temperature). The dynamic shape of the molten zone is explicitly described by the point cloud. The proposed model is used to simulate a single layer cladding.

A near-optimal guidance for cooperative docking maneuvers

NASA Astrophysics Data System (ADS)

Ciarcià, Marco; Grompone, Alessio; Romano, Marcello

2014-09-01

In this work we study the problem of minimum energy docking maneuvers between two Floating Spacecraft Simulators. The maneuvers are planar and conducted autonomously in a cooperative mode. The proposed guidance strategy is based on the direct method known as Inverse Dynamics in the Virtual Domain, and the nonlinear programming solver known as Sequential Gradient-Restoration Algorithm. The combination of these methods allows for the quick prototyping of near-optimal trajectories, and results in an implementable tool for real-time closed-loop maneuvering. The experimental results included in this paper were obtained by exploiting the recently upgraded Floating Spacecraft-Simulator Testbed of the Spacecraft Robotics Laboratory at the Naval Postgraduate School. A direct performances comparison, in terms of maneuver energy and propellant mass, between the proposed guidance strategy and a LQR controller, demonstrates the effectiveness of the method.

Stochastic simulation of karst conduit networks

NASA Astrophysics Data System (ADS)

Pardo-Igúzquiza, Eulogio; Dowd, Peter A.; Xu, Chaoshui; Durán-Valsero, Juan José

2012-01-01

Karst aquifers have very high spatial heterogeneity. Essentially, they comprise a system of pipes (i.e., the network of conduits) superimposed on rock porosity and on a network of stratigraphic surfaces and fractures. This heterogeneity strongly influences the hydraulic behavior of the karst and it must be reproduced in any realistic numerical model of the karst system that is used as input to flow and transport modeling. However, the directly observed karst conduits are only a small part of the complete karst conduit system and knowledge of the complete conduit geometry and topology remains spatially limited and uncertain. Thus, there is a special interest in the stochastic simulation of networks of conduits that can be combined with fracture and rock porosity models to provide a realistic numerical model of the karst system. Furthermore, the simulated model may be of interest per se and other uses could be envisaged. The purpose of this paper is to present an efficient method for conditional and non-conditional stochastic simulation of karst conduit networks. The method comprises two stages: generation of conduit geometry and generation of topology. The approach adopted is a combination of a resampling method for generating conduit geometries from templates and a modified diffusion-limited aggregation method for generating the network topology. The authors show that the 3D karst conduit networks generated by the proposed method are statistically similar to observed karst conduit networks or to a hypothesized network model. The statistical similarity is in the sense of reproducing the tortuosity index of conduits, the fractal dimension of the network, the direction rose of directions, the Z-histogram and Ripley's K-function of the bifurcation points (which differs from a random allocation of those bifurcation points). The proposed method (1) is very flexible, (2) incorporates any experimental data (conditioning information) and (3) can easily be modified when implemented in a hydraulic inverse modeling procedure. Several synthetic examples are given to illustrate the methodology and real conduit network data are used to generate simulated networks that mimic real geometries and topology.

A location-based multiple point statistics method: modelling the reservoir with non-stationary characteristics

NASA Astrophysics Data System (ADS)

Yin, Yanshu; Feng, Wenjie

2017-12-01

In this paper, a location-based multiple point statistics method is developed to model a non-stationary reservoir. The proposed method characterizes the relationship between the sedimentary pattern and the deposit location using the relative central position distance function, which alleviates the requirement that the training image and the simulated grids have the same dimension. The weights in every direction of the distance function can be changed to characterize the reservoir heterogeneity in various directions. The local integral replacements of data events, structured random path, distance tolerance and multi-grid strategy are applied to reproduce the sedimentary patterns and obtain a more realistic result. This method is compared with the traditional Snesim method using a synthesized 3-D training image of Poyang Lake and a reservoir model of Shengli Oilfield in China. The results indicate that the new method can reproduce the non-stationary characteristics better than the traditional method and is more suitable for simulation of delta-front deposits. These results show that the new method is a powerful tool for modelling a reservoir with non-stationary characteristics.

A new time domain random walk method for solute transport in 1-D heterogeneous media

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

Banton, O.; Delay, F.; Porel, G.

A new method to simulate solute transport in 1-D heterogeneous media is presented. This time domain random walk method (TDRW), similar in concept to the classical random walk method, calculates the arrival time of a particle cloud at a given location (directly providing the solute breakthrough curve). The main advantage of the method is that the restrictions on the space increments and the time steps which exist with the finite differences and random walk methods are avoided. In a homogeneous zone, the breakthrough curve (BTC) can be calculated directly at a given distance using a few hundred particles or directlymore » at the boundary of the zone. Comparisons with analytical solutions and with the classical random walk method show the reliability of this method. The velocity and dispersivity calculated from the simulated results agree within two percent with the values used as input in the model. For contrasted heterogeneous media, the random walk can generate high numerical dispersion, while the time domain approach does not.« less

Development of Modeling and Simulation for Magnetic Particle Inspection Using Finite Elements

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

Lee, Jun-Youl

2003-01-01

Magnetic particle inspection (MPI) is a widely used nondestructive inspection method for aerospace applications essentially limited to experiment-based approaches. The analysis of MPI characteristics that affect sensitivity and reliability contributes not only reductions in inspection design cost and time but also improvement of analysis of experimental data. Magnetic particles are easily attracted toward a high magnetic field gradient. Selection of a magnetic field source, which produces a magnetic field gradient large enough to detect a defect in a test sample or component, is an important factor in magnetic particle inspection. In this work a finite element method (FEM) has beenmore » employed for numerical calculation of the MPI simulation technique. The FEM method is known to be suitable for complicated geometries such as defects in samples. This thesis describes the research that is aimed at providing a quantitative scientific basis for magnetic particle inspection. A new FEM solver for MPI simulation has been developed in this research for not only nonlinear reversible permeability materials but also irreversible hysteresis materials that are described by the Jiles-Atherton model. The material is assumed to have isotropic ferromagnetic properties in this research (i.e., the magnetic properties of the material are identical in all directions in a single crystal). In the research, with a direct current field mode, an MPI situation has been simulated to measure the estimated volume of magnetic particles around defect sites before and after removing any external current fields. Currently, this new MPI simulation package is limited to solving problems with the single current source from either a solenoid or an axial directional current rod.« less

Global Qualitative Flow-Path Modeling for Local State Determination in Simulation and Analysis

NASA Technical Reports Server (NTRS)

Malin, Jane T. (Inventor); Fleming, Land D. (Inventor)

1998-01-01

For qualitative modeling and analysis, a general qualitative abstraction of power transmission variables (flow and effort) for elements of flow paths includes information on resistance, net flow, permissible directions of flow, and qualitative potential is discussed. Each type of component model has flow-related variables and an associated internal flow map, connected into an overall flow network of the system. For storage devices, the implicit power transfer to the environment is represented by "virtual" circuits that include an environmental junction. A heterogeneous aggregation method simplifies the path structure. A method determines global flow-path changes during dynamic simulation and analysis, and identifies corresponding local flow state changes that are effects of global configuration changes. Flow-path determination is triggered by any change in a flow-related device variable in a simulation or analysis. Components (path elements) that may be affected are identified, and flow-related attributes favoring flow in the two possible directions are collected for each of them. Next, flow-related attributes are determined for each affected path element, based on possibly conflicting indications of flow direction. Spurious qualitative ambiguities are minimized by using relative magnitudes and permissible directions of flow, and by favoring flow sources over effort sources when comparing flow tendencies. The results are output to local flow states of affected components.

Direct numerical simulations of a reacting turbulent mixing layer by a pseudospectral-spectral element method

NASA Technical Reports Server (NTRS)

Mcmurtry, Patrick A.; Givi, Peyman

1992-01-01

An account is given of the implementation of the spectral-element technique for simulating a chemically reacting, spatially developing turbulent mixing layer. Attention is given to experimental and numerical studies that have investigated the development, evolution, and mixing characteristics of shear flows. A mathematical formulation is presented of the physical configuration of the spatially developing reacting mixing layer, in conjunction with a detailed representation of the spectral-element method's application to the numerical simulation of mixing layers. Results from 2D and 3D calculations of chemically reacting mixing layers are given.

Parallelized direct execution simulation of message-passing parallel programs

NASA Technical Reports Server (NTRS)

Dickens, Phillip M.; Heidelberger, Philip; Nicol, David M.

1994-01-01

As massively parallel computers proliferate, there is growing interest in findings ways by which performance of massively parallel codes can be efficiently predicted. This problem arises in diverse contexts such as parallelizing computers, parallel performance monitoring, and parallel algorithm development. In this paper we describe one solution where one directly executes the application code, but uses a discrete-event simulator to model details of the presumed parallel machine such as operating system and communication network behavior. Because this approach is computationally expensive, we are interested in its own parallelization specifically the parallelization of the discrete-event simulator. We describe methods suitable for parallelized direct execution simulation of message-passing parallel programs, and report on the performance of such a system, Large Application Parallel Simulation Environment (LAPSE), we have built on the Intel Paragon. On all codes measured to date, LAPSE predicts performance well typically within 10 percent relative error. Depending on the nature of the application code, we have observed low slowdowns (relative to natively executing code) and high relative speedups using up to 64 processors.

Dancing with Black Holes

NASA Astrophysics Data System (ADS)

Aarseth, S. J.

2008-05-01

We describe efforts over the last six years to implement regularization methods suitable for studying one or more interacting black holes by direct N-body simulations. Three different methods have been adapted to large-N systems: (i) Time-Transformed Leapfrog, (ii) Wheel-Spoke, and (iii) Algorithmic Regularization. These methods have been tried out with some success on GRAPE-type computers. Special emphasis has also been devoted to including post-Newtonian terms, with application to moderately massive black holes in stellar clusters. Some examples of simulations leading to coalescence by gravitational radiation will be presented to illustrate the practical usefulness of such methods.

A Cartesian cut cell method for rarefied flow simulations around moving obstacles

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

Dechristé, G., E-mail: Guillaume.Dechriste@math.u-bordeaux1.fr; CNRS, IMB, UMR 5251, F-33400 Talence; Mieussens, L., E-mail: Luc.Mieussens@math.u-bordeaux1.fr

2016-06-01

For accurate simulations of rarefied gas flows around moving obstacles, we propose a cut cell method on Cartesian grids: it allows exact conservation and accurate treatment of boundary conditions. Our approach is designed to treat Cartesian cells and various kinds of cut cells by the same algorithm, with no need to identify the specific shape of each cut cell. This makes the implementation quite simple, and allows a direct extension to 3D problems. Such simulations are also made possible by using an adaptive mesh refinement technique and a hybrid parallel implementation. This is illustrated by several test cases, including amore » 3D unsteady simulation of the Crookes radiometer.« less

Nonlinear PET parametric image reconstruction with MRI information using kernel method

NASA Astrophysics Data System (ADS)

Gong, Kuang; Wang, Guobao; Chen, Kevin T.; Catana, Ciprian; Qi, Jinyi

2017-03-01

Positron Emission Tomography (PET) is a functional imaging modality widely used in oncology, cardiology, and neurology. It is highly sensitive, but suffers from relatively poor spatial resolution, as compared with anatomical imaging modalities, such as magnetic resonance imaging (MRI). With the recent development of combined PET/MR systems, we can improve the PET image quality by incorporating MR information. Previously we have used kernel learning to embed MR information in static PET reconstruction and direct Patlak reconstruction. Here we extend this method to direct reconstruction of nonlinear parameters in a compartment model by using the alternating direction of multiplier method (ADMM) algorithm. Simulation studies show that the proposed method can produce superior parametric images compared with existing methods.

SU-E-I-08: Investigation of Deconvolution Methods for Blocker-Based CBCT Scatter Estimation

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

Zhao, C; Jin, M; Ouyang, L

2015-06-15

Purpose: To investigate whether deconvolution methods can improve the scatter estimation under different blurring and noise conditions for blocker-based scatter correction methods for cone-beam X-ray computed tomography (CBCT). Methods: An “ideal” projection image with scatter was first simulated for blocker-based CBCT data acquisition by assuming no blurring effect and no noise. The ideal image was then convolved with long-tail point spread functions (PSF) with different widths to mimic the blurring effect from the finite focal spot and detector response. Different levels of noise were also added. Three deconvolution Methods: 1) inverse filtering; 2) Wiener; and 3) Richardson-Lucy, were used tomore » recover the scatter signal in the blocked region. The root mean square error (RMSE) of estimated scatter serves as a quantitative measure for the performance of different methods under different blurring and noise conditions. Results: Due to the blurring effect, the scatter signal in the blocked region is contaminated by the primary signal in the unblocked region. The direct use of the signal in the blocked region to estimate scatter (“direct method”) leads to large RMSE values, which increase with the increased width of PSF and increased noise. The inverse filtering is very sensitive to noise and practically useless. The Wiener and Richardson-Lucy deconvolution methods significantly improve scatter estimation compared to the direct method. For a typical medium PSF and medium noise condition, both methods (∼20 RMSE) can achieve 4-fold improvement over the direct method (∼80 RMSE). The Wiener method deals better with large noise and Richardson-Lucy works better on wide PSF. Conclusion: We investigated several deconvolution methods to recover the scatter signal in the blocked region for blocker-based scatter correction for CBCT. Our simulation results demonstrate that Wiener and Richardson-Lucy deconvolution can significantly improve the scatter estimation compared to the direct method.« less

Lazy Updating of hubs can enable more realistic models by speeding up stochastic simulations

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

Ehlert, Kurt; Loewe, Laurence, E-mail: loewe@wisc.edu; Wisconsin Institute for Discovery, University of Wisconsin-Madison, Madison, Wisconsin 53715

2014-11-28

To respect the nature of discrete parts in a system, stochastic simulation algorithms (SSAs) must update for each action (i) all part counts and (ii) each action's probability of occurring next and its timing. This makes it expensive to simulate biological networks with well-connected “hubs” such as ATP that affect many actions. Temperature and volume also affect many actions and may be changed significantly in small steps by the network itself during fever and cell growth, respectively. Such trends matter for evolutionary questions, as cell volume determines doubling times and fever may affect survival, both key traits for biological evolution.more » Yet simulations often ignore such trends and assume constant environments to avoid many costly probability updates. Such computational convenience precludes analyses of important aspects of evolution. Here we present “Lazy Updating,” an add-on for SSAs designed to reduce the cost of simulating hubs. When a hub changes, Lazy Updating postpones all probability updates for reactions depending on this hub, until a threshold is crossed. Speedup is substantial if most computing time is spent on such updates. We implemented Lazy Updating for the Sorting Direct Method and it is easily integrated into other SSAs such as Gillespie's Direct Method or the Next Reaction Method. Testing on several toy models and a cellular metabolism model showed >10× faster simulations for its use-cases—with a small loss of accuracy. Thus we see Lazy Updating as a valuable tool for some special but important simulation problems that are difficult to address efficiently otherwise.« less

Finite element analysis of the effect of force directions on tooth movement in extraction space closure with miniscrew sliding mechanics.

PubMed

Kojima, Yukio; Kawamura, Jun; Fukui, Hisao

2012-10-01

Miniscrews placed in bone have been used as orthodontic anchorage in extraction space closure with sliding mechanics. The movement patterns of the teeth depend on the force directions. To move the teeth in a desired pattern, the appropriate direction of force must be selected. The purpose of this article is to clarify the relationship between force directions and movement patterns. By using the finite element method, orthodontic movements were simulated based on the remodeling law of the alveolar bone. The power arm length and the miniscrew position were varied to change the force directions. When the power arm was lengthened, rotation of the entire maxillary dentition decreased. The posterior teeth were effective for preventing rotation of the anterior teeth through an archwire. In cases of a high position of a miniscrew, bodily tooth movement was almost achieved. The vertical component of the force produced intrusion or extrusion of the entire dentition. Within the limits of the method, the mechanical simulations demonstrated the effect of force direction on movement patterns. Copyright © 2012 American Association of Orthodontists. Published by Mosby, Inc. All rights reserved.

Frequency-domain Green's functions for radar waves in heterogeneous 2.5D media

USGS Publications Warehouse

Ellefsen, K.J.; Croize, D.; Mazzella, A.T.; McKenna, J.R.

2009-01-01

Green's functions for radar waves propagating in heterogeneous 2.5D media might be calculated in the frequency domain using a hybrid method. The model is defined in the Cartesian coordinate system, and its electromagnetic properties might vary in the x- and z-directions, but not in the y-direction. Wave propagation in the x- and z-directions is simulated with the finite-difference method, and wave propagation in the y-direction is simulated with an analytic function. The absorbing boundaries on the finite-difference grid are perfectly matched layers that have been modified to make them compatible with the hybrid method. The accuracy of these numerical Greens functions is assessed by comparing them with independently calculated Green's functions. For a homogeneous model, the magnitude errors range from -4.16% through 0.44%, and the phase errors range from -0.06% through 4.86%. For a layered model, the magnitude errors range from -2.60% through 2.06%, and the phase errors range from -0.49% through 2.73%. These numerical Green's functions might be used for forward modeling and full waveform inversion. ?? 2009 Society of Exploration Geophysicists. All rights reserved.

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

NASA Technical Reports Server (NTRS)

Macrossan, M. N.

1995-01-01

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

A Virtual Mixture Approach to the Study of Multistate Equilibrium: Application to Constant pH Simulation in Explicit Water

PubMed Central

Wu, Xiongwu; Brooks, Bernard R.

2015-01-01

Chemical and thermodynamic equilibrium of multiple states is a fundamental phenomenon in biology systems and has been the focus of many experimental and computational studies. This work presents a simulation method to directly study the equilibrium of multiple states. This method constructs a virtual mixture of multiple states (VMMS) to sample the conformational space of all chemical states simultaneously. The VMMS system consists of multiple subsystems, one for each state. The subsystem contains a solute and a solvent environment. The solute molecules in all subsystems share the same conformation but have their own solvent environments. Transition between states is implicated by the change of their molar fractions. Simulation of a VMMS system allows efficient calculation of relative free energies of all states, which in turn determine their equilibrium molar fractions. For systems with a large number of state transition sites, an implicit site approximation is introduced to minimize the cost of simulation. A direct application of the VMMS method is for constant pH simulation to study protonation equilibrium. Applying the VMMS method to a heptapeptide of 3 ionizable residues, we calculated the pKas of those residues both with all explicit states and with implicit sites and obtained consistent results. For mouse epidermal growth factor of 9 ionizable groups, our VMMS simulations with implicit sites produced pKas of all 9 ionizable groups and the results agree qualitatively with NMR measurement. This example demonstrates the VMMS method can be applied to systems of a large number of ionizable groups and the computational cost scales linearly with the number of ionizable groups. For one of the most challenging systems in constant pH calculation, SNase Δ+PHS/V66K, our VMMS simulation shows that it is the state-dependent water penetration that causes the large deviation in lysine66’s pKa. PMID:26506245

A Virtual Mixture Approach to the Study of Multistate Equilibrium: Application to Constant pH Simulation in Explicit Water.

PubMed

Wu, Xiongwu; Brooks, Bernard R

2015-10-01

Chemical and thermodynamic equilibrium of multiple states is a fundamental phenomenon in biology systems and has been the focus of many experimental and computational studies. This work presents a simulation method to directly study the equilibrium of multiple states. This method constructs a virtual mixture of multiple states (VMMS) to sample the conformational space of all chemical states simultaneously. The VMMS system consists of multiple subsystems, one for each state. The subsystem contains a solute and a solvent environment. The solute molecules in all subsystems share the same conformation but have their own solvent environments. Transition between states is implicated by the change of their molar fractions. Simulation of a VMMS system allows efficient calculation of relative free energies of all states, which in turn determine their equilibrium molar fractions. For systems with a large number of state transition sites, an implicit site approximation is introduced to minimize the cost of simulation. A direct application of the VMMS method is for constant pH simulation to study protonation equilibrium. Applying the VMMS method to a heptapeptide of 3 ionizable residues, we calculated the pKas of those residues both with all explicit states and with implicit sites and obtained consistent results. For mouse epidermal growth factor of 9 ionizable groups, our VMMS simulations with implicit sites produced pKas of all 9 ionizable groups and the results agree qualitatively with NMR measurement. This example demonstrates the VMMS method can be applied to systems of a large number of ionizable groups and the computational cost scales linearly with the number of ionizable groups. For one of the most challenging systems in constant pH calculation, SNase Δ+PHS/V66K, our VMMS simulation shows that it is the state-dependent water penetration that causes the large deviation in lysine66's pKa.

Robust Neural Sliding Mode Control of Robot Manipulators

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

Nguyen Tran Hiep; Pham Thuong Cat

2009-03-05

This paper proposes a robust neural sliding mode control method for robot tracking problem to overcome the noises and large uncertainties in robot dynamics. The Lyapunov direct method has been used to prove the stability of the overall system. Simulation results are given to illustrate the applicability of the proposed method.

Quantum Dot Detectors with Plasmonic Structures

DTIC Science & Technology

2015-05-15

plasmon polariton mode and a guided Fabry-Perot mode. The simulation method accomplished in this paper provides a generalized approach to optimize the...plasmon polariton (SPP) mode and a guided Fabry-Perot mode, that enhance x or y (along the polarization direction used in simulation) and z (along the...resulting from surface plasmon polariton and guided Fabry-Perot modes) are shown in the inset to Fig. 3. This figure also shows the simulated

DSMC Simulations of Blunt Body Flows for Mars Entries: Mars Pathfinder and Mars Microprobe Capsules

NASA Technical Reports Server (NTRS)

Moss, James N.; Wilmoth, Richard G.; Price, Joseph M.

1997-01-01

The hypersonic transitional flow aerodynamics of the Mars Pathfinder and Mars Microprobe capsules are simulated with the direct simulation Monte Carlo method. Calculations of axial, normal, and static pitching coefficients were obtained over an angle of attack range comparable to actual flight requirements. Comparisons are made with modified Newtonian and free-molecular-flow calculations. Aerothermal results were also obtained for zero incidence entry conditions.

Observer roles that optimise learning in healthcare simulation education: a systematic review.

PubMed

O'Regan, Stephanie; Molloy, Elizabeth; Watterson, Leonie; Nestel, Debra

2016-01-01

Simulation is widely used in health professional education. The convention that learners are actively involved may limit access to this educational method. The aim of this paper is to review the evidence for learning methods that employ directed observation as an alternative to hands-on participation in scenario-based simulation training. We sought studies that included either direct comparison of the learning outcomes of observers with those of active participants or identified factors important for the engagement of observers in simulation. We systematically searched health and education databases and reviewed journals and bibliographies for studies investigating or referring to observer roles in simulation using mannequins, simulated patients or role play simulations. A quality framework was used to rate the studies. We sought studies that included either direct comparison of the learning outcomes of observers with those of active participants or identified factors important for the engagement of observers in simulation. We systematically searched health and education databases and reviewed journals and bibliographies for studies investigating or referring to observer roles in simulation using mannequins, simulated patients or role play simulations. A quality framework was used to rate the studies. Nine studies met the inclusion criteria. Five studies suggest learning outcomes in observer roles are as good or better than hands-on roles in simulation. Four studies document learner satisfaction in observer roles. Five studies used a tool to guide observers. Eight studies involved observers in the debrief. Learning and satisfaction in observer roles is closely associated with observer tools, learner engagement, role clarity and contribution to the debrief. Learners that valued observer roles described them as affording an overarching view, examination of details from a distance, and meaningful feedback during the debrief. Learners who did not value observer roles described them as passive, or boring when compared to hands-on engagement in the simulation encounter. Learning outcomes and role satisfaction for observers is improved through learner engagement and the use of observer tools. The value that students attach to observer roles appear contingent on role clarity, use of observer tools, and inclusion of observers' perspectives in the debrief.

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.

Crystallographic Lattice Boltzmann Method

PubMed Central

Namburi, Manjusha; Krithivasan, Siddharth; Ansumali, Santosh

2016-01-01

Current approaches to Direct Numerical Simulation (DNS) are computationally quite expensive for most realistic scientific and engineering applications of Fluid Dynamics such as automobiles or atmospheric flows. The Lattice Boltzmann Method (LBM), with its simplified kinetic descriptions, has emerged as an important tool for simulating hydrodynamics. In a heterogeneous computing environment, it is often preferred due to its flexibility and better parallel scaling. However, direct simulation of realistic applications, without the use of turbulence models, remains a distant dream even with highly efficient methods such as LBM. In LBM, a fictitious lattice with suitable isotropy in the velocity space is considered to recover Navier-Stokes hydrodynamics in macroscopic limit. The same lattice is mapped onto a cartesian grid for spatial discretization of the kinetic equation. In this paper, we present an inverted argument of the LBM, by making spatial discretization as the central theme. We argue that the optimal spatial discretization for LBM is a Body Centered Cubic (BCC) arrangement of grid points. We illustrate an order-of-magnitude gain in efficiency for LBM and thus a significant progress towards feasibility of DNS for realistic flows. PMID:27251098

Primary combination of phase-field and discrete dislocation dynamics methods for investigating athermal plastic deformation in various realistic Ni-base single crystal superalloy microstructures

NASA Astrophysics Data System (ADS)

Gao, Siwen; Rajendran, Mohan Kumar; Fivel, Marc; Ma, Anxin; Shchyglo, Oleg; Hartmaier, Alexander; Steinbach, Ingo

2015-10-01

Three-dimensional discrete dislocation dynamics (DDD) simulations in combination with the phase-field method are performed to investigate the influence of different realistic Ni-base single crystal superalloy microstructures with the same volume fraction of {γ\\prime} precipitates on plastic deformation at room temperature. The phase-field method is used to generate realistic microstructures as the boundary conditions for DDD simulations in which a constant high uniaxial tensile load is applied along different crystallographic directions. In addition, the lattice mismatch between the γ and {γ\\prime} phases is taken into account as a source of internal stresses. Due to the high antiphase boundary energy and the rare formation of superdislocations, precipitate cutting is not observed in the present simulations. Therefore, the plastic deformation is mainly caused by dislocation motion in γ matrix channels. From a comparison of the macroscopic mechanical response and the dislocation evolution for different microstructures in each loading direction, we found that, for a given {γ\\prime} phase volume fraction, the optimal microstructure should possess narrow and homogeneous γ matrix channels.

Simulation of spatially evolving turbulence and the applicability of Taylor's hypothesis in compressible flow

NASA Technical Reports Server (NTRS)

Lee, Sangsan; Lele, Sanjiva K.; Moin, Parviz

1992-01-01

For the numerical simulation of inhomogeneous turbulent flows, a method is developed for generating stochastic inflow boundary conditions with a prescribed power spectrum. Turbulence statistics from spatial simulations using this method with a low fluctuation Mach number are in excellent agreement with the experimental data, which validates the procedure. Turbulence statistics from spatial simulations are also compared to those from temporal simulations using Taylor's hypothesis. Statistics such as turbulence intensity, vorticity, and velocity derivative skewness compare favorably with the temporal simulation. However, the statistics of dilatation show a significant departure from those obtained in the temporal simulation. To directly check the applicability of Taylor's hypothesis, space-time correlations of fluctuations in velocity, vorticity, and dilatation are investigated. Convection velocities based on vorticity and velocity fluctuations are computed as functions of the spatial and temporal separations. The profile of the space-time correlation of dilatation fluctuations is explained via a wave propagation model.

Cotton irrigation scheduling using a crop growth model and FAO-56 methods: Field and simulation studies

USDA-ARS?s Scientific Manuscript database

Crop growth simulation models can address a variety of agricultural problems, but their use to directly assist in-season irrigation management decisions is less common. Confidence in model reliability can be increased if models are shown to provide improved in-season management recommendations, whi...

Direct Large-Scale N-Body Simulations of Planetesimal Dynamics

NASA Astrophysics Data System (ADS)

Richardson, Derek C.; Quinn, Thomas; Stadel, Joachim; Lake, George

2000-01-01

We describe a new direct numerical method for simulating planetesimal dynamics in which N˜10 6 or more bodies can be evolved simultaneously in three spatial dimensions over hundreds of dynamical times. This represents several orders of magnitude improvement in resolution over previous studies. The advance is made possible through modification of a stable and tested cosmological code optimized for massively parallel computers. However, owing to the excellent scalability and portability of the code, modest clusters of workstations can treat problems with N˜10 5 particles in a practical fashion. The code features algorithms for detection and resolution of collisions and takes into account the strong central force field and flattened Keplerian disk geometry of planetesimal systems. We demonstrate the range of problems that can be addressed by presenting simulations that illustrate oligarchic growth of protoplanets, planet formation in the presence of giant planet perturbations, the formation of the jovian moons, and orbital migration via planetesimal scattering. We also describe methods under development for increasing the timescale of the simulations by several orders of magnitude.

Fully Anisotropic Rotational Diffusion Tensor from Molecular Dynamics Simulations.

PubMed

Linke, Max; Köfinger, Jürgen; Hummer, Gerhard

2018-05-31

We present a method to calculate the fully anisotropic rotational diffusion tensor from molecular dynamics simulations. Our approach is based on fitting the time-dependent covariance matrix of the quaternions that describe the rigid-body rotational dynamics. Explicit analytical expressions have been derived for the covariances by Favro, which are valid irrespective of the degree of anisotropy. We use these expressions to determine an optimal rotational diffusion tensor from trajectory data. The molecular structures are aligned against a reference by optimal rigid-body superposition. The quaternion covariances can then be obtained directly from the rotation matrices used in the alignment. The rotational diffusion tensor is determined by a fit to the time-dependent quaternion covariances, or directly by Laplace transformation and matrix diagonalization. To quantify uncertainties in the fit, we derive analytical expressions and compare them with the results of Brownian dynamics simulations of anisotropic rotational diffusion. We apply the method to microsecond long trajectories of the Dickerson-Drew B-DNA dodecamer and of horse heart myoglobin. The anisotropic rotational diffusion tensors calculated from simulations agree well with predictions from hydrodynamics.

Coarse-Graining Polymer Field Theory for Fast and Accurate Simulations of Directed Self-Assembly

NASA Astrophysics Data System (ADS)

Liu, Jimmy; Delaney, Kris; Fredrickson, Glenn

To design effective manufacturing processes using polymer directed self-assembly (DSA), the semiconductor industry benefits greatly from having a complete picture of stable and defective polymer configurations. Field-theoretic simulations are an effective way to study these configurations and predict defect populations. Self-consistent field theory (SCFT) is a particularly successful theory for studies of DSA. Although other models exist that are faster to simulate, these models are phenomenological or derived through asymptotic approximations, often leading to a loss of accuracy relative to SCFT. In this study, we employ our recently-developed method to produce an accurate coarse-grained field theory for diblock copolymers. The method uses a force- and stress-matching strategy to map output from SCFT simulations into parameters for an optimized phase field model. This optimized phase field model is just as fast as existing phenomenological phase field models, but makes more accurate predictions of polymer self-assembly, both in bulk and in confined systems. We study the performance of this model under various conditions, including its predictions of domain spacing, morphology and defect formation energies. Samsung Electronics.

Mesoscale Thermodynamic Analysis of Atomic-Scale Dislocation-Obstacle Interactions Simulated by Molecular Dynamics

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

Monet, Giath; Bacon, David J; Osetskiy, Yury N

2010-01-01

Given the time and length scales in molecular dynamics (MD) simulations of dislocation-defect interactions, quantitative MD results cannot be used directly in larger scale simulations or compared directly with experiment. A method to extract fundamental quantities from MD simulations is proposed here. The first quantity is a critical stress defined to characterise the obstacle resistance. This mesoscopic parameter, rather than the obstacle 'strength' designed for a point obstacle, is to be used for an obstacle of finite size. At finite temperature, our analyses of MD simulations allow the activation energy to be determined as a function of temperature. The resultsmore » confirm the proportionality between activation energy and temperature that is frequently observed by experiment. By coupling the data for the activation energy and the critical stress as functions of temperature, we show how the activation energy can be deduced at a given value of the critical stress.« less

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.

Simulating the complex output of rainfall and hydrological processes using the information contained in large data sets: the Direct Sampling approach.

NASA Astrophysics Data System (ADS)

Oriani, Fabio

2017-04-01

The unpredictable nature of rainfall makes its estimation as much difficult as it is essential to hydrological applications. Stochastic simulation is often considered a convenient approach to asses the uncertainty of rainfall processes, but preserving their irregular behavior and variability at multiple scales is a challenge even for the most advanced techniques. In this presentation, an overview on the Direct Sampling technique [1] and its recent application to rainfall and hydrological data simulation [2, 3] is given. The algorithm, having its roots in multiple-point statistics, makes use of a training data set to simulate the outcome of a process without inferring any explicit probability measure: the data are simulated in time or space by sampling the training data set where a sufficiently similar group of neighbor data exists. This approach allows preserving complex statistical dependencies at different scales with a good approximation, while reducing the parameterization to the minimum. The straights and weaknesses of the Direct Sampling approach are shown through a series of applications to rainfall and hydrological data: from time-series simulation to spatial rainfall fields conditioned by elevation or a climate scenario. In the era of vast databases, is this data-driven approach a valid alternative to parametric simulation techniques? [1] Mariethoz G., Renard P., and Straubhaar J. (2010), The Direct Sampling method to perform multiple-point geostatistical simulations, Water. Rerous. Res., 46(11), http://dx.doi.org/10.1029/2008WR007621 [2] Oriani F., Straubhaar J., Renard P., and Mariethoz G. (2014), Simulation of rainfall time series from different climatic regions using the direct sampling technique, Hydrol. Earth Syst. Sci., 18, 3015-3031, http://dx.doi.org/10.5194/hess-18-3015-2014 [3] Oriani F., Borghi A., Straubhaar J., Mariethoz G., Renard P. (2016), Missing data simulation inside flow rate time-series using multiple-point statistics, Environ. Model. Softw., vol. 86, pp. 264 - 276, http://dx.doi.org/10.1016/j.envsoft.2016.10.002

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

A review of hybrid implicit explicit finite difference time domain method

NASA Astrophysics Data System (ADS)

Chen, Juan

2018-06-01

The finite-difference time-domain (FDTD) method has been extensively used to simulate varieties of electromagnetic interaction problems. However, because of its Courant-Friedrich-Levy (CFL) condition, the maximum time step size of this method is limited by the minimum size of cell used in the computational domain. So the FDTD method is inefficient to simulate the electromagnetic problems which have very fine structures. To deal with this problem, the Hybrid Implicit Explicit (HIE)-FDTD method is developed. The HIE-FDTD method uses the hybrid implicit explicit difference in the direction with fine structures to avoid the confinement of the fine spatial mesh on the time step size. So this method has much higher computational efficiency than the FDTD method, and is extremely useful for the problems which have fine structures in one direction. In this paper, the basic formulations, time stability condition and dispersion error of the HIE-FDTD method are presented. The implementations of several boundary conditions, including the connect boundary, absorbing boundary and periodic boundary are described, then some applications and important developments of this method are provided. The goal of this paper is to provide an historical overview and future prospects of the HIE-FDTD method.

Structural reliability calculation method based on the dual neural network and direct integration method.

PubMed

Li, Haibin; He, Yun; Nie, Xiaobo

2018-01-01

Structural reliability analysis under uncertainty is paid wide attention by engineers and scholars due to reflecting the structural characteristics and the bearing actual situation. The direct integration method, started from the definition of reliability theory, is easy to be understood, but there are still mathematics difficulties in the calculation of multiple integrals. Therefore, a dual neural network method is proposed for calculating multiple integrals in this paper. Dual neural network consists of two neural networks. The neural network A is used to learn the integrand function, and the neural network B is used to simulate the original function. According to the derivative relationships between the network output and the network input, the neural network B is derived from the neural network A. On this basis, the performance function of normalization is employed in the proposed method to overcome the difficulty of multiple integrations and to improve the accuracy for reliability calculations. The comparisons between the proposed method and Monte Carlo simulation method, Hasofer-Lind method, the mean value first-order second moment method have demonstrated that the proposed method is an efficient and accurate reliability method for structural reliability problems.

Coarse graining for synchronization in directed networks

NASA Astrophysics Data System (ADS)

Zeng, An; Lü, Linyuan

2011-05-01

Coarse-graining model is a promising way to analyze and visualize large-scale networks. The coarse-grained networks are required to preserve statistical properties as well as the dynamic behaviors of the initial networks. Some methods have been proposed and found effective in undirected networks, while the study on coarse-graining directed networks lacks of consideration. In this paper we proposed a path-based coarse-graining (PCG) method to coarse grain the directed networks. Performing the linear stability analysis of synchronization and numerical simulation of the Kuramoto model on four kinds of directed networks, including tree networks and variants of Barabási-Albert networks, Watts-Strogatz networks, and Erdös-Rényi networks, we find our method can effectively preserve the network synchronizability.

Evaluation of DNA damage induced by Auger electrons from 137Cs.

PubMed

Watanabe, Ritsuko; Hattori, Yuya; Kai, Takeshi

2016-11-01

To understand the biological effect of external and internal exposure from 137 Cs, DNA damage spectrum induced by directly emitted electrons (γ-rays, internal conversion electrons, Auger electrons) from 137 Cs was compared with that induced by 137 Cs γ-rays. Monte Carlo track simulation method was used to calculate the microscopic energy deposition pattern in liquid water. Simulation was performed for the two simple target systems in microscale. Radiation sources were placed inside for one system and outside for another system. To simulate the energy deposition by directly emitted electrons from 137 Cs placed inside the system, the multiple ejections of electrons after internal conversion were considered. In the target systems, induction process of DNA damage was modeled and simulated for both direct energy deposition and the water radical reaction on the DNA. The yield and spatial distribution of simple and complex DNA damage including strand breaks and base lesions were calculated for irradiation by electrons and γ-rays from 137 Cs. The simulation showed that the significant difference in DNA damage spectrum was not caused by directly ejected electrons and γ-rays from 137 Cs. The result supports the existing perception that the biological effects by internal and external exposure by 137 Cs are equivalent.

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.

Fast Simulations of Gas Sloshing and Cold Front Formation

NASA Technical Reports Server (NTRS)

Roediger, E.; ZuHone, J. A.

2011-01-01

We present a simplified and fast method for simulating minor mergers between galaxy clusters. Instead of following the evolution of the dark matter halos directly by the N-body method, we employ a rigid potential approximation for both clusters. The simulations are run in the rest frame of the more massive cluster and account for the resulting inertial accelerations in an optimised way. We test the reliability of this method for studies of minor merger induced gas sloshing by performing a one-to-one comparison between our simulations and hydro+N-body ones. We find that the rigid potential approximation reproduces the sloshing-related features well except for two artefacts: the temperature just outside the cold fronts is slightly over-predicted, and the outward motion of the cold fronts is delayed by typically 200 Myr. We discuss reasons for both artefacts.

Fast Simulations of Gas Sloshing and Cold Front Formation

NASA Technical Reports Server (NTRS)

Roediger, E.; ZuHone, J. A.

2012-01-01

We present a simplified and fast method for simulating minor mergers between galaxy clusters. Instead of following the evolution of the dark matter halos directly by the N-body method, we employ a rigid potential approximation for both clusters. The simulations are run in the rest frame of the more massive cluster and account for the resulting inertial accelerations in an optimised way. We test the reliability of this method for studies of minor merger induced gas sloshing by performing a one-to-one comparison between our simulations and hydro+N-body ones. We find that the rigid potential approximation reproduces the sloshing-related features well except for two artifacts: the temperature just outside the cold fronts is slightly over-predicted, and the outward motion of the cold fronts is delayed by typically 200 Myr. We discuss reasons for both artifacts.

Fictitious domain method for fully resolved reacting gas-solid flow simulation

NASA Astrophysics Data System (ADS)

Zhang, Longhui; Liu, Kai; You, Changfu

2015-10-01

Fully resolved simulation (FRS) for gas-solid multiphase flow considers solid objects as finite sized regions in flow fields and their behaviours are predicted by solving equations in both fluid and solid regions directly. Fixed mesh numerical methods, such as fictitious domain method, are preferred in solving FRS problems and have been widely researched. However, for reacting gas-solid flows no suitable fictitious domain numerical method has been developed. This work presents a new fictitious domain finite element method for FRS of reacting particulate flows. Low Mach number reacting flow governing equations are solved sequentially on a regular background mesh. Particles are immersed in the mesh and driven by their surface forces and torques integrated on immersed interfaces. Additional treatments on energy and surface reactions are developed. Several numerical test cases validated the method and a burning carbon particles array falling simulation proved the capability for solving moving reacting particle cluster problems.

A novel energy conversion based method for velocity correction in molecular dynamics simulations

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

Jin, Hanhui; Collaborative Innovation Center of Advanced Aero-Engine, Hangzhou 310027; Liu, Ningning

2017-05-01

Molecular dynamics (MD) simulation has become an important tool for studying micro- or nano-scale dynamics and the statistical properties of fluids and solids. In MD simulations, there are mainly two approaches: equilibrium and non-equilibrium molecular dynamics (EMD and NEMD). In this paper, a new energy conversion based correction (ECBC) method for MD is developed. Unlike the traditional systematic correction based on macroscopic parameters, the ECBC method is developed strictly based on the physical interaction processes between the pair of molecules or atoms. The developed ECBC method can apply to EMD and NEMD directly. While using MD with this method, themore » difference between the EMD and NEMD is eliminated, and no macroscopic parameters such as external imposed potentials or coefficients are needed. With this method, many limits of using MD are lifted. The application scope of MD is greatly extended.« less

The Effect of Strain Rate on the Evolution of Plane Wakes Subjected to Irrotational Strains

NASA Technical Reports Server (NTRS)

Rogers, Michael M.; Merriam, Marshal (Technical Monitor)

1996-01-01

Direct numerical simulations of time-evolving turbulent plane wakes developing in the presence of irrotational plane strain applied at three different strain rates have been generated. The strain geometry is such that the flow is compressed in the streamwise direction and expanded in the cross-stream direction with the spanwise direction being unstrained. This geometry is the temporally evolving analogue of a spatially evolving wake in an adverse pressure gradient. A pseudospectral numerical method with up to 16 million modes is used to solve the equations in a reference frame moving with the irrotational strain. The initial condition for each simulation is taken from a previous turbulent self-similar plane wake direct numerical simulation at a velocity deficit Reynolds number, Re, of about 2,000. Although the evolutions of many statistics are nearly collapsed when plotted against total strain, there are some differences owing to the different strain rate histories. The impact of strain-rate on the wake spreading rate, the peak velocity deficit, the Reynolds stress profiles, and the flow structure is examined.

Collisional Evolution of the Enceladus Neutral Cloud

NASA Technical Reports Server (NTRS)

Cassidy, T. A.; Johnson, R. E.; Hendrix, A. R.

2011-01-01

Water vapor ejected from Saturn's small moon Enceladus easily escapes its meager gravity to form a Saturn-encircling cloud with a low collision rate. Observations show that the cloud is quite broad in the radial direction, and we show here that collisions, though quite rare, may be largely responsible for this radial spreading. We modeled this cloud using the Direct Simulation Monte Carlo method, as fluid methods would be inappropriate for such a tenuous gas.

Trends in the sand: Directional evolution in the shell shape of recessing scallops (Bivalvia: Pectinidae).

PubMed

Sherratt, Emma; Alejandrino, Alvin; Kraemer, Andrew C; Serb, Jeanne M; Adams, Dean C

2016-09-01

Directional evolution is one of the most compelling evolutionary patterns observed in macroevolution. Yet, despite its importance, detecting such trends in multivariate data remains a challenge. In this study, we evaluate multivariate evolution of shell shape in 93 bivalved scallop species, combining geometric morphometrics and phylogenetic comparative methods. Phylomorphospace visualization described the history of morphological diversification in the group; revealing that taxa with a recessing life habit were the most distinctive in shell shape, and appeared to display a directional trend. To evaluate this hypothesis empirically, we extended existing methods by characterizing the mean directional evolution in phylomorphospace for recessing scallops. We then compared this pattern to what was expected under several alternative evolutionary scenarios using phylogenetic simulations. The observed pattern did not fall within the distribution obtained under multivariate Brownian motion, enabling us to reject this evolutionary scenario. By contrast, the observed pattern was more similar to, and fell within, the distribution obtained from simulations using Brownian motion combined with a directional trend. Thus, the observed data are consistent with a pattern of directional evolution for this lineage of recessing scallops. We discuss this putative directional evolutionary trend in terms of its potential adaptive role in exploiting novel habitats. © 2016 The Author(s). Evolution © 2016 The Society for the Study of Evolution.

Direct Visuo-Haptic 4D Volume Rendering Using Respiratory Motion Models.

PubMed

Fortmeier, Dirk; Wilms, Matthias; Mastmeyer, Andre; Handels, Heinz

2015-01-01

This article presents methods for direct visuo-haptic 4D volume rendering of virtual patient models under respiratory motion. Breathing models are computed based on patient-specific 4D CT image data sequences. Virtual patient models are visualized in real-time by ray casting based rendering of a reference CT image warped by a time-variant displacement field, which is computed using the motion models at run-time. Furthermore, haptic interaction with the animated virtual patient models is provided by using the displacements computed at high rendering rates to translate the position of the haptic device into the space of the reference CT image. This concept is applied to virtual palpation and the haptic simulation of insertion of a virtual bendable needle. To this aim, different motion models that are applicable in real-time are presented and the methods are integrated into a needle puncture training simulation framework, which can be used for simulated biopsy or vessel puncture in the liver. To confirm real-time applicability, a performance analysis of the resulting framework is given. It is shown that the presented methods achieve mean update rates around 2,000 Hz for haptic simulation and interactive frame rates for volume rendering and thus are well suited for visuo-haptic rendering of virtual patients under respiratory motion.

Reduction of Cogging Torque in Dual Rotor Permanent Magnet Generator for Direct Coupled Wind Energy Systems

PubMed Central

Paulsamy, Sivachandran

2014-01-01

In wind energy systems employing permanent magnet generator, there is an imperative need to reduce the cogging torque for smooth and reliable cut in operation. In a permanent magnet generator, cogging torque is produced due to interaction of the rotor magnets with slots and teeth of the stator. This paper is a result of an ongoing research work that deals with various methods to reduce cogging torque in dual rotor radial flux permanent magnet generator (DRFPMG) for direct coupled stand alone wind energy systems (SAWES). Three methods were applied to reduce the cogging torque in DRFPMG. The methods were changing slot opening width, changing magnet pole arc width and shifting of slot openings. A combination of these three methods was applied to reduce the cogging torque to a level suitable for direct coupled SAWES. Both determination and reduction of cogging torque were carried out by finite element analysis (FEA) using MagNet Software. The cogging torque of DRFPMG has been reduced without major change in induced emf. A prototype of 1 kW, 120 rpm DRFPMG was fabricated and tested to validate the simulation results. The test results have good agreement with the simulation predictions. PMID:25202746

Reduction of cogging torque in dual rotor permanent magnet generator for direct coupled wind energy systems.

PubMed

Paulsamy, Sivachandran

2014-01-01

In wind energy systems employing permanent magnet generator, there is an imperative need to reduce the cogging torque for smooth and reliable cut in operation. In a permanent magnet generator, cogging torque is produced due to interaction of the rotor magnets with slots and teeth of the stator. This paper is a result of an ongoing research work that deals with various methods to reduce cogging torque in dual rotor radial flux permanent magnet generator (DRFPMG) for direct coupled stand alone wind energy systems (SAWES). Three methods were applied to reduce the cogging torque in DRFPMG. The methods were changing slot opening width, changing magnet pole arc width and shifting of slot openings. A combination of these three methods was applied to reduce the cogging torque to a level suitable for direct coupled SAWES. Both determination and reduction of cogging torque were carried out by finite element analysis (FEA) using MagNet Software. The cogging torque of DRFPMG has been reduced without major change in induced emf. A prototype of 1 kW, 120 rpm DRFPMG was fabricated and tested to validate the simulation results. The test results have good agreement with the simulation predictions.

Bias, precision and statistical power of analysis of covariance in the analysis of randomized trials with baseline imbalance: a simulation study.

PubMed

Egbewale, Bolaji E; Lewis, Martyn; Sim, Julius

2014-04-09

Analysis of variance (ANOVA), change-score analysis (CSA) and analysis of covariance (ANCOVA) respond differently to baseline imbalance in randomized controlled trials. However, no empirical studies appear to have quantified the differential bias and precision of estimates derived from these methods of analysis, and their relative statistical power, in relation to combinations of levels of key trial characteristics. This simulation study therefore examined the relative bias, precision and statistical power of these three analyses using simulated trial data. 126 hypothetical trial scenarios were evaluated (126,000 datasets), each with continuous data simulated by using a combination of levels of: treatment effect; pretest-posttest correlation; direction and magnitude of baseline imbalance. The bias, precision and power of each method of analysis were calculated for each scenario. Compared to the unbiased estimates produced by ANCOVA, both ANOVA and CSA are subject to bias, in relation to pretest-posttest correlation and the direction of baseline imbalance. Additionally, ANOVA and CSA are less precise than ANCOVA, especially when pretest-posttest correlation ≥ 0.3. When groups are balanced at baseline, ANCOVA is at least as powerful as the other analyses. Apparently greater power of ANOVA and CSA at certain imbalances is achieved in respect of a biased treatment effect. Across a range of correlations between pre- and post-treatment scores and at varying levels and direction of baseline imbalance, ANCOVA remains the optimum statistical method for the analysis of continuous outcomes in RCTs, in terms of bias, precision and statistical power.

Anisotropic Stochastic Vortex Structure Method for Simulating Particle Collision in Turbulent Shear Flows

NASA Astrophysics Data System (ADS)

Dizaji, Farzad; Marshall, Jeffrey; Grant, John; Jin, Xing

2017-11-01

Accounting for the effect of subgrid-scale turbulence on interacting particles remains a challenge when using Reynolds-Averaged Navier Stokes (RANS) or Large Eddy Simulation (LES) approaches for simulation of turbulent particulate flows. The standard stochastic Lagrangian method for introducing turbulence into particulate flow computations is not effective when the particles interact via collisions, contact electrification, etc., since this method is not intended to accurately model relative motion between particles. We have recently developed the stochastic vortex structure (SVS) method and demonstrated its use for accurate simulation of particle collision in homogeneous turbulence; the current work presents an extension of the SVS method to turbulent shear flows. The SVS method simulates subgrid-scale turbulence using a set of randomly-positioned, finite-length vortices to generate a synthetic fluctuating velocity field. It has been shown to accurately reproduce the turbulence inertial-range spectrum and the probability density functions for the velocity and acceleration fields. In order to extend SVS to turbulent shear flows, a new inversion method has been developed to orient the vortices in order to generate a specified Reynolds stress field. The extended SVS method is validated in the present study with comparison to direct numerical simulations for a planar turbulent jet flow. This research was supported by the U.S. National Science Foundation under Grant CBET-1332472.

Tuning into Scorpius X-1: adapting a continuous gravitational-wave search for a known binary system

NASA Astrophysics Data System (ADS)

Meadors, Grant David; Goetz, Evan; Riles, Keith

2016-05-01

We describe how the TwoSpect data analysis method for continuous gravitational waves (GWs) has been tuned for directed sources such as the low-mass X-ray binary (LMXB), Scorpius X-1 (Sco X-1). A comparison of five search algorithms generated simulations of the orbital and GW parameters of Sco X-1. Whereas that comparison focused on relative performance, here the simulations help quantify the sensitivity enhancement and parameter estimation abilities of this directed method, derived from an all-sky search for unknown sources, using doubly Fourier-transformed data. Sensitivity is shown to be enhanced when the source sky location and period are known, because we can run a fully templated search, bypassing the all-sky hierarchical stage using an incoherent harmonic sum. The GW strain and frequency, as well as the projected semi-major axis of the binary system, are recovered and uncertainty estimated, for simulated signals that are detected. Upper limits for GW strain are set for undetected signals. Applications to future GW observatory data are discussed. Robust against spin-wandering and computationally tractable despite an unknown frequency, this directed search is an important new tool for finding gravitational signals from LMXBs.

Modeling of crack growth under mixed-mode loading by a molecular dynamics method and a linear fracture mechanics approach

NASA Astrophysics Data System (ADS)

Stepanova, L. V.

2017-12-01

Atomistic simulations of the central crack growth process in an infinite plane medium under mixed-mode loading using Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), a classical molecular dynamics code, are performed. The inter-atomic potential used in this investigation is the Embedded Atom Method (EAM) potential. Plane specimens with an initial central crack are subjected to mixed-mode loadings. The simulation cell contains 400,000 atoms. The crack propagation direction angles under different values of the mixity parameter in a wide range of values from pure tensile loading to pure shear loading in a wide range of temperatures (from 0.1 K to 800 K) are obtained and analyzed. It is shown that the crack propagation direction angles obtained by molecular dynamics coincide with the crack propagation direction angles given by the multi-parameter fracture criteria based on the strain energy density and the multi-parameter description of the crack-tip fields. The multi-parameter fracture criteria are based on the multi-parameter stress field description taking into account the higher order terms of the Williams series expansion of the crack tip fields.

Analysis and development of adjoint-based h-adaptive direct discontinuous Galerkin method for the compressible Navier-Stokes equations

NASA Astrophysics Data System (ADS)

Cheng, Jian; Yue, Huiqiang; Yu, Shengjiao; Liu, Tiegang

2018-06-01

In this paper, an adjoint-based high-order h-adaptive direct discontinuous Galerkin method is developed and analyzed for the two dimensional steady state compressible Navier-Stokes equations. Particular emphasis is devoted to the analysis of the adjoint consistency for three different direct discontinuous Galerkin discretizations: including the original direct discontinuous Galerkin method (DDG), the direct discontinuous Galerkin method with interface correction (DDG(IC)) and the symmetric direct discontinuous Galerkin method (SDDG). Theoretical analysis shows the extra interface correction term adopted in the DDG(IC) method and the SDDG method plays a key role in preserving the adjoint consistency. To be specific, for the model problem considered in this work, we prove that the original DDG method is not adjoint consistent, while the DDG(IC) method and the SDDG method can be adjoint consistent with appropriate treatment of boundary conditions and correct modifications towards the underlying output functionals. The performance of those three DDG methods is carefully investigated and evaluated through typical test cases. Based on the theoretical analysis, an adjoint-based h-adaptive DDG(IC) method is further developed and evaluated, numerical experiment shows its potential in the applications of adjoint-based adaptation for simulating compressible flows.

Numerical Simulation of Parachute Inflation Process by IB Method

NASA Astrophysics Data System (ADS)

Miyoshi, Masaya; Mori, Koichi; Nakamura, Yoshiaki

In the present study the deformation and motion of a parachute in the process of inflation are simulated by applying the immersed boundary technique in a fluid-structure coupling solver. It was found from simulated results that the canopy is first inflated in the normal direction to the uniform flow (in the lateral direction), and then its apex is pulled by a vortex ring generated near the canopy's outer surface due to its negative pressure. After the end of this inflation process, the canopy moves in the tangential direction to the spherical surface, the center of which is located at the payload location. This motion is caused by the breakup of an initial axisymmetric vortex, where many vortices are generated from the shear layer. The predicted maximum parachute opening force is twice as large as the payload force in the steady state, which is in good agreement with experiment.

Prediction of 3D chip formation in the facing cutting with lathe machine using FEM

NASA Astrophysics Data System (ADS)

Prasetyo, Yudhi; Tauviqirrahman, Mohamad; Rusnaldy

2016-04-01

This paper presents the prediction of the chip formation at the machining process using a lathe machine in a more specific way focusing on facing cutting (face turning). The main purpose is to propose a new approach to predict the chip formation with the variation of the cutting directions i.e., the backward and forward direction. In addition, the interaction between stress analysis and chip formation on cutting process was also investigated. The simulations were conducted using three dimensional (3D) finite element method based on ABAQUS software with aluminum and high speed steel (HSS) as the workpiece and the tool materials, respectively. The simulation result showed that the chip resulted using a backward direction depicts a better formation than that using a conventional (forward) direction.

The AMIDAS Website: An Online Tool for Direct Dark Matter Detection Experiments

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

Shan, Chung-Lin

2010-02-10

Following our long-erm work on development of model-independent data analysis methods for reconstructing the one-dimensional velocity distribution function of halo WIMPs as well as for determining their mass and couplings on nucleons by using data from direct Dark Matter detection experiments directly, we combined the simulation programs to a compact system: AMIDAS (A Model-Independent Data Analysis System). For users' convenience an online system has also been established at the same time. AMIDAS has the ability to do full Monte Carlo simulations, faster theoretical estimations, as well as to analyze (real) data sets recorded in direct detection experiments without modifying themore » source code. In this article, I give an overview of functions of the AMIDAS code based on the use of its website.« less

Image based weighted center of proximity versus directly measured knee contact location during simulated gait

PubMed Central

Wang, Hongsheng; Chen, Tony; Koff, Matthew F.; Hutchinson, Ian D.; Gilbert, Susannah; Choi, Dan; Warren, Russell F.; Rodeo, Scott A.; Maher, Suzanne A.

2014-01-01

To understand the mechanical consequences of knee injury requires a detailed analysis of the effect of that injury on joint contact mechanics during activities of daily living. Three-dimensional (3D) knee joint geometric models have been combined with knee joint kinematics to dynamically estimate the location of joint contact during physiological activities – using a weighted center of proximity (WCoP) method. However, the relationship between the estimated WCoP and the actual location of contact has not been defined. The objective of this study was to assess the relationship between knee joint contact location as estimated using the image-based WCoP method, and a directly measured weighted center of contact (WCoC) method during simulated walking. To achieve this goal, we created knee specific models of six human cadaveric knees from magnetic resonance imaging. All knees were then subjected to physiological loads on a knee simulator intended to mimic gait. Knee joint motion was captured using a motion capture system. Knee joint contact stresses were synchronously recorded using a thin electronic sensor throughout gait, and used to compute WCoC for the medial and lateral plateaus of each knee. WCoP was calculated by combining knee kinematics with the MRI-based knee specific model. Both metrics were compared throughout gait using linear regression. The anteroposterior (AP) location of WCoP was significantly correlated with that of WCoC on both tibial plateaus in all specimens (P < 0.01, 95% confidence interval of Person’s coefficient r > 0), but the correlation was not significant in the mediolateral (ML) direction for 4/6 knees (P > 0.05). Our study demonstrates that while the location of joint contact obtained from 3D knee joint contact model, using the WCoP method, is significantly correlated with the location of actual contact stresses in the AP direction, that relationship is less certain in the ML direction. PMID:24837219

Direct Numerical Simulation of Turbulent Flow Over Complex Bathymetry

NASA Astrophysics Data System (ADS)

Yue, L.; Hsu, T. J.

2017-12-01

Direct numerical simulation (DNS) is regarded as a powerful tool in the investigation of turbulent flow featured with a wide range of time and spatial scales. With the application of coordinate transformation in a pseudo-spectral scheme, a parallelized numerical modeling system was created aiming at simulating flow over complex bathymetry with high numerical accuracy and efficiency. The transformed governing equations were integrated in time using a third-order low-storage Runge-Kutta method. For spatial discretization, the discrete Fourier expansion was adopted in the streamwise and spanwise direction, enforcing the periodic boundary condition in both directions. The Chebyshev expansion on Chebyshev-Gauss-Lobatto points was used in the wall-normal direction, assuming there is no-slip on top and bottom walls. The diffusion terms were discretized with a Crank-Nicolson scheme, while the advection terms dealiased with the 2/3 rule were discretized with an Adams-Bashforth scheme. In the prediction step, the velocity was calculated in physical domain by solving the resulting linear equation directly. However, the extra terms introduced by coordinate transformation impose a strict limitation to time step and an iteration method was applied to overcome this restriction in the correction step for pressure by solving the Helmholtz equation. The numerical solver is written in object-oriented C++ programing language utilizing Armadillo linear algebra library for matrix computation. Several benchmarking cases in laminar and turbulent flow were carried out to verify/validate the numerical model and very good agreements are achieved. Ongoing work focuses on implementing sediment transport capability for multiple sediment classes and parameterizations for flocculation processes.

Electro-optic and holographic measurement techniques for the atmospheric sciences. [considering spacecraft simulation applications

NASA Technical Reports Server (NTRS)

Moore, W. W., Jr.; Lemons, J. F.; Kurtz, R. L.; Liu, H.-K.

1977-01-01

A comprehensive examination is made of recent advanced research directions in the applications of electro-optical and holographic instrumentations and methods to atmospheric sciences problems. In addition, an overview is given of the in-house research program for environmental and atmospheric measurements with emphasis on particulates systems. Special treatment is made of the instrument methods and applications work in the areas of laser scattering spectrometers and pulsed holography sizing systems. Selected engineering tests data on space simulation chamber programs are discussed.

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.

Covariance-based direction-of-arrival estimation of wideband coherent chirp signals via sparse representation.

PubMed

Sha, Zhichao; Liu, Zhengmeng; Huang, Zhitao; Zhou, Yiyu

2013-08-29

This paper addresses the problem of direction-of-arrival (DOA) estimation of multiple wideband coherent chirp signals, and a new method is proposed. The new method is based on signal component analysis of the array output covariance, instead of the complicated time-frequency analysis used in previous literatures, and thus is more compact and effectively avoids possible signal energy loss during the hyper-processes. Moreover, the a priori information of signal number is no longer a necessity for DOA estimation in the new method. Simulation results demonstrate the performance superiority of the new method over previous ones.

A study on directional resistivity logging-while-drilling based on self-adaptive hp-FEM

NASA Astrophysics Data System (ADS)

Liu, Dejun; Li, Hui; Zhang, Yingying; Zhu, Gengxue; Ai, Qinghui

2014-12-01

Numerical simulation of resistivity logging-while-drilling (LWD) tool response provides guidance for designing novel logging instruments and interpreting real-time logging data. In this paper, based on self-adaptive hp-finite element method (hp-FEM) algorithm, we analyze LWD tool response against model parameters and briefly illustrate geosteering capabilities of directional resistivity LWD. Numerical simulation results indicate that the change of source spacing is of obvious influence on the investigation depth and detecting precision of resistivity LWD tool; the change of frequency can improve the resolution of low-resistivity formation and high-resistivity formation. The simulation results also indicate that the self-adaptive hp-FEM algorithm has good convergence speed and calculation accuracy to guide the geologic steering drilling and it is suitable to simulate the response of resistivity LWD tools.

Estimating and interpreting migration of Amazonian forests using spatially implicit and semi-explicit neutral models.

PubMed

Pos, Edwin; Guevara Andino, Juan Ernesto; Sabatier, Daniel; Molino, Jean-François; Pitman, Nigel; Mogollón, Hugo; Neill, David; Cerón, Carlos; Rivas-Torres, Gonzalo; Di Fiore, Anthony; Thomas, Raquel; Tirado, Milton; Young, Kenneth R; Wang, Ophelia; Sierra, Rodrigo; García-Villacorta, Roosevelt; Zagt, Roderick; Palacios Cuenca, Walter; Aulestia, Milton; Ter Steege, Hans

2017-06-01

With many sophisticated methods available for estimating migration, ecologists face the difficult decision of choosing for their specific line of work. Here we test and compare several methods, performing sanity and robustness tests, applying to large-scale data and discussing the results and interpretation. Five methods were selected to compare for their ability to estimate migration from spatially implicit and semi-explicit simulations based on three large-scale field datasets from South America (Guyana, Suriname, French Guiana and Ecuador). Space was incorporated semi-explicitly by a discrete probability mass function for local recruitment, migration from adjacent plots or from a metacommunity. Most methods were able to accurately estimate migration from spatially implicit simulations. For spatially semi-explicit simulations, estimation was shown to be the additive effect of migration from adjacent plots and the metacommunity. It was only accurate when migration from the metacommunity outweighed that of adjacent plots, discrimination, however, proved to be impossible. We show that migration should be considered more an approximation of the resemblance between communities and the summed regional species pool. Application of migration estimates to simulate field datasets did show reasonably good fits and indicated consistent differences between sets in comparison with earlier studies. We conclude that estimates of migration using these methods are more an approximation of the homogenization among local communities over time rather than a direct measurement of migration and hence have a direct relationship with beta diversity. As betadiversity is the result of many (non)-neutral processes, we have to admit that migration as estimated in a spatial explicit world encompasses not only direct migration but is an ecological aggregate of these processes. The parameter m of neutral models then appears more as an emerging property revealed by neutral theory instead of being an effective mechanistic parameter and spatially implicit models should be rejected as an approximation of forest dynamics.

Computation of Neutral Gas Flow from a Hall Thruster into a Vacuum Chamber

DTIC Science & Technology

2002-10-18

try to quantify these effects, the direct simulation Monte Carlo method is applied to model a cold flow of xenon gas expanding from a Hall thruster into...a vacuum chamber. The simulations are performed for the P5 Hall thruster operating in a large vacuum tank at the University of Michigan. Comparison

Direct Numerical Simulation of a Temporally Evolving Incompressible Plane Wake: Effect of Initial Conditions on Evolution and Topology

NASA Technical Reports Server (NTRS)

Sondergaard, R.; Cantwell, B.; Mansour, N.

1997-01-01

Direct numerical simulations have been used to examine the effect of the initial disturbance field on the development of three-dimensionality and the transition to turbulence in the incompressible plane wake. The simulations were performed using a new numerical method for solving the time-dependent, three-dimensional, incompressible Navier-Stokes equations in flows with one infinite and two periodic directions. The method uses standard Fast Fourier Transforms and is applicable to cases where the vorticity field is compact in the infinite direction. Initial disturbances fields examined were combinations of two-dimensional waves and symmetric pairs of 60 deg oblique waves at the fundamental, subharmonic, and sub-subharmonic wavelengths. The results of these simulations indicate that the presence of 60 deg disturbances at the subharmonic streamwise wavelength results in the development of strong coherent three-dimensional structures. The resulting strong three-dimensional rate-of-strain triggers the growth of intense fine scale motions. Wakes initiated with 60 deg disturbances at the fundamental streamwise wavelength develop weak coherent streamwise structures, and do not develop significant fine scale motions, even at high Reynolds numbers. The wakes which develop strong three-dimensional structures exhibit growth rates on par with experimentally observed turbulent plane wakes. Wakes which develop only weak three-dimensional structures exhibit significantly lower late time growth rates. Preliminary studies of wakes initiated with an oblique fundamental and a two-dimensional subharmonic, which develop asymmetric coherent oblique structures at the subharmonic wavelength, indicate that significant fine scale motions only develop if the resulting oblique structures are above an angle of approximately 45 deg.

Direct Numerical Simulation of Incompressible Pipe Flow Using a B-Spline Spectral Method

NASA Technical Reports Server (NTRS)

Loulou, Patrick; Moser, Robert D.; Mansour, Nagi N.; Cantwell, Brian J.

1997-01-01

A numerical method based on b-spline polynomials was developed to study incompressible flows in cylindrical geometries. A b-spline method has the advantages of possessing spectral accuracy and the flexibility of standard finite element methods. Using this method it was possible to ensure regularity of the solution near the origin, i.e. smoothness and boundedness. Because b-splines have compact support, it is also possible to remove b-splines near the center to alleviate the constraint placed on the time step by an overly fine grid. Using the natural periodicity in the azimuthal direction and approximating the streamwise direction as periodic, so-called time evolving flow, greatly reduced the cost and complexity of the computations. A direct numerical simulation of pipe flow was carried out using the method described above at a Reynolds number of 5600 based on diameter and bulk velocity. General knowledge of pipe flow and the availability of experimental measurements make pipe flow the ideal test case with which to validate the numerical method. Results indicated that high flatness levels of the radial component of velocity in the near wall region are physical; regions of high radial velocity were detected and appear to be related to high speed streaks in the boundary layer. Budgets of Reynolds stress transport equations showed close similarity with those of channel flow. However contrary to channel flow, the log layer of pipe flow is not homogeneous for the present Reynolds number. A topological method based on a classification of the invariants of the velocity gradient tensor was used. Plotting iso-surfaces of the discriminant of the invariants proved to be a good method for identifying vortical eddies in the flow field.

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

PubMed

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

2017-11-14

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

Autonomous celestial navigation based on Earth ultraviolet radiance and fast gradient statistic feature extraction

NASA Astrophysics Data System (ADS)

Lu, Shan; Zhang, Hanmo

2016-01-01

To meet the requirement of autonomous orbit determination, this paper proposes a fast curve fitting method based on earth ultraviolet features to obtain accurate earth vector direction, in order to achieve the high precision autonomous navigation. Firstly, combining the stable characters of earth ultraviolet radiance and the use of transmission model software of atmospheric radiation, the paper simulates earth ultraviolet radiation model on different time and chooses the proper observation band. Then the fast improved edge extracting method combined Sobel operator and local binary pattern (LBP) is utilized, which can both eliminate noises efficiently and extract earth ultraviolet limb features accurately. And earth's centroid locations on simulated images are estimated via the least square fitting method using part of the limb edges. Taken advantage of the estimated earth vector direction and earth distance, Extended Kalman Filter (EKF) is applied to realize the autonomous navigation finally. Experiment results indicate the proposed method can achieve a sub-pixel earth centroid location estimation and extremely enhance autonomous celestial navigation precision.

Direct numerical simulation of gas-solid-liquid flows with capillary effects: An application to liquid bridge forces between spherical particles.

PubMed

Sun, Xiaosong; Sakai, Mikio

2016-12-01

In this study, a numerical method is developed to perform the direct numerical simulation (DNS) of gas-solid-liquid flows involving capillary effects. The volume-of-fluid method employed to track the free surface and the immersed boundary method is adopted for the fluid-particle coupling in three-phase flows. This numerical method is able to fully resolve the hydrodynamic force and capillary force as well as the particle motions arising from complicated gas-solid-liquid interactions. We present its application to liquid bridges among spherical particles in this paper. By using the DNS method, we obtain the static bridge force as a function of the liquid volume, contact angle, and separation distance. The results from the DNS are compared with theoretical equations and other solutions to examine its validity and suitability for modeling capillary bridges. Particularly, the nontrivial liquid bridges formed in triangular and tetrahedral particle clusters are calculated and some preliminary results are reported. We also perform dynamic simulations of liquid bridge ruptures subject to axial stretching and particle motions driven by liquid bridge action, for which accurate predictions are obtained with respect to the critical rupture distance and the equilibrium particle position, respectively. As shown through the simulations, the strength of the present method is the ability to predict the liquid bridge problem under general conditions, from which models of liquid bridge actions may be constructed without limitations. Therefore, it is believed that this DNS method can be a useful tool to improve the understanding and modeling of liquid bridges formed in complex gas-solid-liquid flows.

SIM_EXPLORE: Software for Directed Exploration of Complex Systems

NASA Technical Reports Server (NTRS)

Burl, Michael; Wang, Esther; Enke, Brian; Merline, William J.

2013-01-01

Physics-based numerical simulation codes are widely used in science and engineering to model complex systems that would be infeasible to study otherwise. While such codes may provide the highest- fidelity representation of system behavior, they are often so slow to run that insight into the system is limited. Trying to understand the effects of inputs on outputs by conducting an exhaustive grid-based sweep over the input parameter space is simply too time-consuming. An alternative approach called "directed exploration" has been developed to harvest information from numerical simulators more efficiently. The basic idea is to employ active learning and supervised machine learning to choose cleverly at each step which simulation trials to run next based on the results of previous trials. SIM_EXPLORE is a new computer program that uses directed exploration to explore efficiently complex systems represented by numerical simulations. The software sequentially identifies and runs simulation trials that it believes will be most informative given the results of previous trials. The results of new trials are incorporated into the software's model of the system behavior. The updated model is then used to pick the next round of new trials. This process, implemented as a closed-loop system wrapped around existing simulation code, provides a means to improve the speed and efficiency with which a set of simulations can yield scientifically useful results. The software focuses on the case in which the feedback from the simulation trials is binary-valued, i.e., the learner is only informed of the success or failure of the simulation trial to produce a desired output. The software offers a number of choices for the supervised learning algorithm (the method used to model the system behavior given the results so far) and a number of choices for the active learning strategy (the method used to choose which new simulation trials to run given the current behavior model). The software also makes use of the LEGION distributed computing framework to leverage the power of a set of compute nodes. The approach has been demonstrated on a planetary science application in which numerical simulations are used to study the formation of asteroid families.

Object-Oriented/Data-Oriented Design of a Direct Simulation Monte Carlo Algorithm

NASA Technical Reports Server (NTRS)

Liechty, Derek S.

2014-01-01

Over the past decade, there has been much progress towards improved phenomenological modeling and algorithmic updates for the direct simulation Monte Carlo (DSMC) method, which provides a probabilistic physical simulation of gas Rows. These improvements have largely been based on the work of the originator of the DSMC method, Graeme Bird. Of primary importance are improved chemistry, internal energy, and physics modeling and a reduction in time to solution. These allow for an expanded range of possible solutions In altitude and velocity space. NASA's current production code, the DSMC Analysis Code (DAC), is well-established and based on Bird's 1994 algorithms written in Fortran 77 and has proven difficult to upgrade. A new DSMC code is being developed in the C++ programming language using object-oriented and data-oriented design paradigms to facilitate the inclusion of the recent improvements and future development activities. The development efforts on the new code, the Multiphysics Algorithm with Particles (MAP), are described, and performance comparisons are made with DAC.

Modeling of the plasma extraction efficiency of an inductively coupled plasma-mass spectrometer interface using the direct simulation Monte Carlo method

NASA Astrophysics Data System (ADS)

Kivel, Niko; Potthast, Heiko-Dirk; Günther-Leopold, Ines; Vanhaecke, Frank; Günther, Detlef

The interface between the atmospheric pressure plasma ion source and the high vacuum mass spectrometer is a crucial part of an inductively coupled plasma-mass spectrometer. It influences the efficiency of the mass transfer into the mass spectrometer, it also contributes to the formation of interfering ions and to mass discrimination. This region was simulated using the Direct Simulation Monte Carlo method with respect to the formation of shock waves, mass transport and mass discrimination. The modeling results for shock waves and mass transport are in overall agreement with the literature. Insights into the effects and geometrical features causing mass discrimination could be gained. The overall observed collision based mass discrimination is lower than expected from measurements on real instruments, supporting the assumptions that inter-particle collisions play a minor role in this context published earlier. A full representation of the study, for two selected geometries, is given in form of a movie as supplementary data.

Direct Numerical Simulations of Turbulent Autoigniting Hydrogen Jets

NASA Astrophysics Data System (ADS)

Asaithambi, Rajapandiyan

Autoignition is an important phenomenon and a tool in the design of combustion engines. To study autoignition in a canonical form a direct numerical simulation of a turbulent autoigniting hydrogen jet in vitiated coflow conditions at a jet Reynolds number of 10,000 is performed. A detailed chemical mechanism for hydrogen-air combustion and non-unity Lewis numbers for species transport is used. Realistic inlet conditions are prescribed by obtaining the velocity eld from a fully developed turbulent pipe flow simulation. To perform this simulation a scalable modular density based method for direct numerical simulation (DNS) and large eddy simulation (LES) of compressible reacting flows is developed. The algorithm performs explicit time advancement of transport variables on structured grids. An iterative semi-implicit time advancement is developed for the chemical source terms to alleviate the chemical stiffness of detailed mechanisms. The algorithm is also extended from a Cartesian grid to a cylindrical coordinate system which introduces a singularity at the pole r = 0 where terms with a factor 1/r can be ill-defined. There are several approaches to eliminate this pole singularity and finite volume methods can bypass this issue by not storing or computing data at the pole. All methods however face a very restrictive time step when using a explicit time advancement scheme in the azimuthal direction (theta) where the cell sizes are of the order DelrDeltheta. We use a conservative finite volume based approach to remove the severe time step restriction imposed by the CFL condition by merging cells in the azimuthal direction. In addition, fluxes in the radial direction are computed with an implicit scheme to allow cells to be clustered along the jet's shear layer. This method is validated and used to perform the large scale turbulent reacting simulation. The resulting flame structure is found to be similar to a turbulent diusion flame but stabilized by autoignition at the flame base. Mass-fraction of the hydroperoxyl radical, HO2, peaks in magnitude upstream of the flame's stabilization point indicating autoignition. A flame structure similar to a triple-flame, with a lean premixed flame and a rich premixed flame flanking a thick diffusion flame is identified by the flame index. Radicals formed in the shear layer ahead of ignition and oxygen from the coflow do not get fully consumed by the flame and are transported along the edges of the flame brush into the core of the jet. Ignition delays from a well-stirred reactor model and an autoigniting diffusion flame model are able predict the lift-off height of the turbulent flame. The local entrainment rate was observed to increase with axial distance until the flame stabilization point and then decrease downstream. Data from probes placed along the flame reveals a highly turbulent flow field with variable composition at a given location. In general however, it is observed that the turbulent kinetic energy (TKE) is very high in cold fuel rich mixtures and is lowest in hot fuel lean mixtures. Autoignition occurs at the most-reactive hot and lean mixture fractions where the TKE is the lowest.

Direct evaluation of free energy for large system through structure integration approach.

PubMed

Takeuchi, Kazuhito; Tanaka, Ryohei; Yuge, Koretaka

2015-09-30

We propose a new approach, 'structure integration', enabling direct evaluation of configurational free energy for large systems. The present approach is based on the statistical information of lattice. Through first-principles-based simulation, we find that the present method evaluates configurational free energy accurately in disorder states above critical temperature.

Large-Eddy Simulation of Wind-Plant Aerodynamics

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

Churchfield, M. J.; Lee, S.; Moriarty, P. J.

In this work, we present results of a large-eddy simulation of the 48 multi-megawatt turbines composing the Lillgrund wind plant. Turbulent inflow wind is created by performing an atmospheric boundary layer precursor simulation, and turbines are modeled using a rotating, variable-speed actuator line representation. The motivation for this work is that few others have done large-eddy simulations of wind plants with a substantial number of turbines, and the methods for carrying out the simulations are varied. We wish to draw upon the strengths of the existing simulations and our growing atmospheric large-eddy simulation capability to create a sound methodology formore » performing this type of simulation. We used the OpenFOAM CFD toolbox to create our solver. The simulated time-averaged power production of the turbines in the plant agrees well with field observations, except with the sixth turbine and beyond in each wind-aligned. The power produced by each of those turbines is overpredicted by 25-40%. A direct comparison between simulated and field data is difficult because we simulate one wind direction with a speed and turbulence intensity characteristic of Lillgrund, but the field observations were taken over a year of varying conditions. The simulation shows the significant 60-70% decrease in the performance of the turbines behind the front row in this plant that has a spacing of 4.3 rotor diameters in this direction. The overall plant efficiency is well predicted. This work shows the importance of using local grid refinement to simultaneously capture the meter-scale details of the turbine wake and the kilometer-scale turbulent atmospheric structures. Although this work illustrates the power of large-eddy simulation in producing a time-accurate solution, it required about one million processor-hours, showing the significant cost of large-eddy simulation.« less

Large eddy simulation of transitional flow in an idealized stenotic blood vessel: evaluation of subgrid scale models.

PubMed

Pal, Abhro; Anupindi, Kameswararao; Delorme, Yann; Ghaisas, Niranjan; Shetty, Dinesh A; Frankel, Steven H

2014-07-01

In the present study, we performed large eddy simulation (LES) of axisymmetric, and 75% stenosed, eccentric arterial models with steady inflow conditions at a Reynolds number of 1000. The results obtained are compared with the direct numerical simulation (DNS) data (Varghese et al., 2007, "Direct Numerical Simulation of Stenotic Flows. Part 1. Steady Flow," J. Fluid Mech., 582, pp. 253-280). An inhouse code (WenoHemo) employing high-order numerical methods for spatial and temporal terms, along with a 2nd order accurate ghost point immersed boundary method (IBM) (Mark, and Vanwachem, 2008, "Derivation and Validation of a Novel Implicit Second-Order Accurate Immersed Boundary Method," J. Comput. Phys., 227(13), pp. 6660-6680) for enforcing boundary conditions on curved geometries is used for simulations. Three subgrid scale (SGS) models, namely, the classical Smagorinsky model (Smagorinsky, 1963, "General Circulation Experiments With the Primitive Equations," Mon. Weather Rev., 91(10), pp. 99-164), recently developed Vreman model (Vreman, 2004, "An Eddy-Viscosity Subgrid-Scale Model for Turbulent Shear Flow: Algebraic Theory and Applications," Phys. Fluids, 16(10), pp. 3670-3681), and the Sigma model (Nicoud et al., 2011, "Using Singular Values to Build a Subgrid-Scale Model for Large Eddy Simulations," Phys. Fluids, 23(8), 085106) are evaluated in the present study. Evaluation of SGS models suggests that the classical constant coefficient Smagorinsky model gives best agreement with the DNS data, whereas the Vreman and Sigma models predict an early transition to turbulence in the poststenotic region. Supplementary simulations are performed using Open source field operation and manipulation (OpenFOAM) ("OpenFOAM," http://www.openfoam.org/) solver and the results are inline with those obtained with WenoHemo.

System Simulation by Recursive Feedback: Coupling A Set of Stand-Alone Subsystem Simulations

NASA Technical Reports Server (NTRS)

Nixon, Douglas D.; Hanson, John M. (Technical Monitor)

2002-01-01

Recursive feedback is defined and discussed as a framework for development of specific algorithms and procedures that propagate the time-domain solution for a dynamical system simulation consisting of multiple numerically coupled self-contained stand-alone subsystem simulations. A satellite motion example containing three subsystems (other dynamics, attitude dynamics, and aerodynamics) has been defined and constructed using this approach. Conventional solution methods are used in the subsystem simulations. Centralized and distributed versions of coupling structure have been addressed. Numerical results are evaluated by direct comparison with a standard total-system simultaneous-solution approach.

An Integrated Study on a Novel High Temperature High Entropy Alloy

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

Yang, Shizhong

2016-12-31

This report summarizes our recent works of theoretical modeling, simulation, and experimental validation of the simulation results on the new refractory high entropy alloy (HEA) design and oxide doped refractory HEA research. The simulation of the stability and thermal dynamics simulation on potential thermal stable candidates were performed and related HEA with oxide doped samples were synthesized and characterized. The HEA ab initio density functional theory and molecular dynamics physical property simulation methods and experimental texture validation techniques development, achievements already reached, course work development, students and postdoc training, and future improvement research directions are briefly introduced.

A review of virtual cutting methods and technology in deformable objects.

PubMed

Wang, Monan; Ma, Yuzheng

2018-06-05

Virtual cutting of deformable objects has been a research topic for more than a decade and has been used in many areas, especially in surgery simulation. We refer to the relevant literature and briefly describe the related research. The virtual cutting method is introduced, and we discuss the benefits and limitations of these methods and explore possible research directions. Virtual cutting is a category of object deformation. It needs to represent the deformation of models in real time as accurately, robustly and efficiently as possible. To accurately represent models, the method must be able to: (1) model objects with different material properties; (2) handle collision detection and collision response; and (3) update the geometry and topology of the deformable model that is caused by cutting. Virtual cutting is widely used in surgery simulation, and research of the cutting method is important to the development of surgery simulation. Copyright © 2018 John Wiley & Sons, Ltd.

Development of a Hybrid RANS/LES Method for Compressible Mixing Layer Simulations

NASA Technical Reports Server (NTRS)

Georgiadis, Nicholas J.; Alexander, J. Iwan D.; Reshotko, Eli

2001-01-01

A hybrid method has been developed for simulations of compressible turbulent mixing layers. Such mixing layers dominate the flows in exhaust systems of modem day aircraft and also those of hypersonic vehicles currently under development. The hybrid method uses a Reynolds-averaged Navier-Stokes (RANS) procedure to calculate wall bounded regions entering a mixing section, and a Large Eddy Simulation (LES) procedure to calculate the mixing dominated regions. A numerical technique was developed to enable the use of the hybrid RANS/LES method on stretched, non-Cartesian grids. The hybrid RANS/LES method is applied to a benchmark compressible mixing layer experiment. Preliminary two-dimensional calculations are used to investigate the effects of axial grid density and boundary conditions. Actual LES calculations, performed in three spatial directions, indicated an initial vortex shedding followed by rapid transition to turbulence, which is in agreement with experimental observations.

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.

Core follow calculation with the nTRACER numerical reactor and verification using power reactor measurement data

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

Jung, Y. S.; Joo, H. G.; Yoon, J. I.

The nTRACER direct whole core transport code employing the planar MOC solution based 3-D calculation method, the subgroup method for resonance treatment, the Krylov matrix exponential method for depletion, and a subchannel thermal/hydraulic calculation solver was developed for practical high-fidelity simulation of power reactors. Its accuracy and performance is verified by comparing with the measurement data obtained for three pressurized water reactor cores. It is demonstrated that accurate and detailed multi-physic simulation of power reactors is practically realizable without any prior calculations or adjustments. (authors)

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.

Projection-based stabilization of interface Lagrange multipliers in immersogeometric fluid-thin structure interaction analysis, with application to heart valve modeling.

PubMed

Kamensky, David; Evans, John A; Hsu, Ming-Chen; Bazilevs, Yuri

2017-11-01

This paper discusses a method of stabilizing Lagrange multiplier fields used to couple thin immersed shell structures and surrounding fluids. The method retains essential conservation properties by stabilizing only the portion of the constraint orthogonal to a coarse multiplier space. This stabilization can easily be applied within iterative methods or semi-implicit time integrators that avoid directly solving a saddle point problem for the Lagrange multiplier field. Heart valve simulations demonstrate applicability of the proposed method to 3D unsteady simulations. An appendix sketches the relation between the proposed method and a high-order-accurate approach for simpler model problems.

Continuum-kinetic approach to sheath simulations

NASA Astrophysics Data System (ADS)

Cagas, Petr; Hakim, Ammar; Srinivasan, Bhuvana

2016-10-01

Simulations of sheaths are performed using a novel continuum-kinetic model with collisions including ionization/recombination. A discontinuous Galerkin method is used to directly solve the Boltzmann-Poisson system to obtain a particle distribution function. Direct discretization of the distribution function has advantages of being noise-free compared to particle-in-cell methods. The distribution function, which is available at each node of the configuration space, can be readily used to calculate the collision integrals in order to get ionization and recombination operators. Analytical models are used to obtain the cross-sections as a function of energy. Results will be presented incorporating surface physics with a classical sheath in Hall thruster-relevant geometry. This work was sponsored by the Air Force Office of Scientific Research under Grant Number FA9550-15-1-0193.

Theoretical Analysis of Penalized Maximum-Likelihood Patlak Parametric Image Reconstruction in Dynamic PET for Lesion Detection.

PubMed

Yang, Li; Wang, Guobao; Qi, Jinyi

2016-04-01

Detecting cancerous lesions is a major clinical application of emission tomography. In a previous work, we studied penalized maximum-likelihood (PML) image reconstruction for lesion detection in static PET. Here we extend our theoretical analysis of static PET reconstruction to dynamic PET. We study both the conventional indirect reconstruction and direct reconstruction for Patlak parametric image estimation. In indirect reconstruction, Patlak parametric images are generated by first reconstructing a sequence of dynamic PET images, and then performing Patlak analysis on the time activity curves (TACs) pixel-by-pixel. In direct reconstruction, Patlak parametric images are estimated directly from raw sinogram data by incorporating the Patlak model into the image reconstruction procedure. PML reconstruction is used in both the indirect and direct reconstruction methods. We use a channelized Hotelling observer (CHO) to assess lesion detectability in Patlak parametric images. Simplified expressions for evaluating the lesion detectability have been derived and applied to the selection of the regularization parameter value to maximize detection performance. The proposed method is validated using computer-based Monte Carlo simulations. Good agreements between the theoretical predictions and the Monte Carlo results are observed. Both theoretical predictions and Monte Carlo simulation results show the benefit of the indirect and direct methods under optimized regularization parameters in dynamic PET reconstruction for lesion detection, when compared with the conventional static PET reconstruction.

Digital simulation of scalar optical diffraction: revisiting chirp function sampling criteria and consequences.

PubMed

Voelz, David G; Roggemann, Michael C

2009-11-10

Accurate simulation of scalar optical diffraction requires consideration of the sampling requirement for the phase chirp function that appears in the Fresnel diffraction expression. We describe three sampling regimes for FFT-based propagation approaches: ideally sampled, oversampled, and undersampled. Ideal sampling, where the chirp and its FFT both have values that match analytic chirp expressions, usually provides the most accurate results but can be difficult to realize in practical simulations. Under- or oversampling leads to a reduction in the available source plane support size, the available source bandwidth, or the available observation support size, depending on the approach and simulation scenario. We discuss three Fresnel propagation approaches: the impulse response/transfer function (angular spectrum) method, the single FFT (direct) method, and the two-step method. With illustrations and simulation examples we show the form of the sampled chirp functions and their discrete transforms, common relationships between the three methods under ideal sampling conditions, and define conditions and consequences to be considered when using nonideal sampling. The analysis is extended to describe the sampling limitations for the more exact Rayleigh-Sommerfeld diffraction solution.

Streaming video-based 3D reconstruction method compatible with existing monoscopic and stereoscopic endoscopy systems

NASA Astrophysics Data System (ADS)

Bouma, Henri; van der Mark, Wannes; Eendebak, Pieter T.; Landsmeer, Sander H.; van Eekeren, Adam W. M.; ter Haar, Frank B.; Wieringa, F. Pieter; van Basten, Jean-Paul

2012-06-01

Compared to open surgery, minimal invasive surgery offers reduced trauma and faster recovery. However, lack of direct view limits space perception. Stereo-endoscopy improves depth perception, but is still restricted to the direct endoscopic field-of-view. We describe a novel technology that reconstructs 3D-panoramas from endoscopic video streams providing a much wider cumulative overview. The method is compatible with any endoscope. We demonstrate that it is possible to generate photorealistic 3D-environments from mono- and stereoscopic endoscopy. The resulting 3D-reconstructions can be directly applied in simulators and e-learning. Extended to real-time processing, the method looks promising for telesurgery or other remote vision-guided tasks.

Mathematical interpretation of Brownian motor model: Limit cycles and directed transport phenomena

NASA Astrophysics Data System (ADS)

Yang, Jianqiang; Ma, Hong; Zhong, Suchuang

2018-03-01

In this article, we first suggest that the attractor of Brownian motor model is one of the reasons for the directed transport phenomenon of Brownian particle. We take the classical Smoluchowski-Feynman (SF) ratchet model as an example to investigate the relationship between limit cycles and directed transport phenomenon of the Brownian particle. We study the existence and variation rule of limit cycles of SF ratchet model at changing parameters through mathematical methods. The influences of these parameters on the directed transport phenomenon of a Brownian particle are then analyzed through numerical simulations. Reasonable mathematical explanations for the directed transport phenomenon of Brownian particle in SF ratchet model are also formulated on the basis of the existence and variation rule of the limit cycles and numerical simulations. These mathematical explanations provide a theoretical basis for applying these theories in physics, biology, chemistry, and engineering.

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

Particle Methods for Simulating Atomic Radiation in Hypersonic Reentry Flows

NASA Astrophysics Data System (ADS)

Ozawa, T.; Wang, A.; Levin, D. A.; Modest, M.

2008-12-01

With a fast reentry speed, the Stardust vehicle generates a strong shock region ahead of its blunt body with a temperature above 60,000 K. These extreme Mach number flows are sufficiently energetic to initiate gas ionization processes and thermal and chemical ablation processes. The nonequilibrium gaseous radiation from the shock layer is so strong that it affects the flowfield macroparameter distributions. In this work, we present the first loosely coupled direct simulation Monte Carlo (DSMC) simulations with the particle-based photon Monte Carlo (p-PMC) method to simulate high-Mach number reentry flows in the near-continuum flow regime. To efficiently capture the highly nonequilibrium effects, emission and absorption cross section databases using the Nonequilibrium Air Radiation (NEQAIR) were generated, and atomic nitrogen and oxygen radiative transport was calculated by the p-PMC method. The radiation energy change calculated by the p-PMC method has been coupled in the DSMC calculations, and the atomic radiation was found to modify the flow field and heat flux at the wall.

Inter-Disciplinary Collaboration in Support of the Post-Standby TREAT Mission

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

DeHart, Mark; Baker, Benjamin; Ortensi, Javier

Although analysis methods have advanced significantly in the last two decades, high fidelity multi- physics methods for reactors systems have been under development for only a few years and are not presently mature nor deployed. Furthermore, very few methods provide the ability to simulate rapid transients in three dimensions. Data for validation of advanced time-dependent multi- physics is sparse; at TREAT, historical data were not collected for the purpose of validating three-dimensional methods, let alone multi-physics simulations. Existing data continues to be collected to attempt to simulate the behavior of experiments and calibration transients, but it will be insufficient formore » the complete validation of analysis methods used for TREAT transient simulations. Hence, a 2018 restart will most likely occur without the direct application of advanced modeling and simulation methods. At present, the current INL modeling and simulation team plans to work with TREAT operations staff in performing reactor simulations with MAMMOTH, in parallel with the software packages currently being used in preparation for core restart (e.g., MCNP5, RELAP5, ABAQUS). The TREAT team has also requested specific measurements to be performed during startup testing, currently scheduled to run from February to August of 2018. These startup measurements will be crucial in validating the new analysis methods in preparation for ultimate application for TREAT operations and experiment design. This document describes the collaboration between modeling and simulation staff and restart, operations, instrumentation and experiment development teams to be able to effectively interact and achieve successful validation work during restart testing.« less

Investigation of the Dynamic Contact Angle Using a Direct Numerical Simulation Method.

PubMed

Zhu, Guangpu; Yao, Jun; Zhang, Lei; Sun, Hai; Li, Aifen; Shams, Bilal

2016-11-15

A large amount of residual oil, which exists as isolated oil slugs, remains trapped in reservoirs after water flooding. Numerous numerical studies are performed to investigate the fundamental flow mechanism of oil slugs to improve flooding efficiency. Dynamic contact angle models are usually introduced to simulate an accurate contact angle and meniscus displacement of oil slugs under a high capillary number. Nevertheless, in the oil slug flow simulation process, it is unnecessary to introduce the dynamic contact angle model because of a negligible change in the meniscus displacement after using the dynamic contact angle model when the capillary number is small. Therefore, a critical capillary number should be introduced to judge whether the dynamic contact model should be incorporated into simulations. In this study, a direct numerical simulation method is employed to simulate the oil slug flow in a capillary tube at the pore scale. The position of the interface between water and the oil slug is determined using the phase-field method. The capacity and accuracy of the model are validated using a classical benchmark: a dynamic capillary filling process. Then, different dynamic contact angle models and the factors that affect the dynamic contact angle are analyzed. The meniscus displacements of oil slugs with a dynamic contact angle and a static contact angle (SCA) are obtained during simulations, and the relative error between them is calculated automatically. The relative error limit has been defined to be 5%, beyond which the dynamic contact angle model needs to be incorporated into the simulation to approach the realistic displacement. Thus, the desired critical capillary number can be determined. A three-dimensional universal chart of critical capillary number, which functions as static contact angle and viscosity ratio, is given to provide a guideline for oil slug simulation. Also, a fitting formula is presented for ease of use.

Direct simulation of groundwater age

USGS Publications Warehouse

Goode, Daniel J.

1996-01-01

A new method is proposed to simulate groundwater age directly, by use of an advection-dispersion transport equation with a distributed zero-order source of unit (1) strength, corresponding to the rate of aging. The dependent variable in the governing equation is the mean age, a mass-weighted average age. The governing equation is derived from residence-time-distribution concepts for the case of steady flow. For the more general case of transient flow, a transient governing equation for age is derived from mass-conservation principles applied to conceptual “age mass.” The age mass is the product of the water mass and its age, and age mass is assumed to be conserved during mixing. Boundary conditions include zero age mass flux across all noflow and inflow boundaries and no age mass dispersive flux across outflow boundaries. For transient-flow conditions, the initial distribution of age must be known. The solution of the governing transport equation yields the spatial distribution of the mean groundwater age and includes diffusion, dispersion, mixing, and exchange processes that typically are considered only through tracer-specific solute transport simulation. Traditional methods have relied on advective transport to predict point values of groundwater travel time and age. The proposed method retains the simplicity and tracer-independence of advection-only models, but incorporates the effects of dispersion and mixing on volume-averaged age. Example simulations of age in two idealized regional aquifer systems, one homogeneous and the other layered, demonstrate the agreement between the proposed method and traditional particle-tracking approaches and illustrate use of the proposed method to determine the effects of diffusion, dispersion, and mixing on groundwater age.

A DFFD simulation method combined with the spectral element method for solid-fluid-interaction problems

NASA Astrophysics Data System (ADS)

Chen, Li-Chieh; Huang, Mei-Jiau

2017-02-01

A 2D simulation method for a rigid body moving in an incompressible viscous fluid is proposed. It combines one of the immersed-boundary methods, the DFFD (direct forcing fictitious domain) method with the spectral element method; the former is employed for efficiently capturing the two-way FSI (fluid-structure interaction) and the geometric flexibility of the latter is utilized for any possibly co-existing stationary and complicated solid or flow boundary. A pseudo body force is imposed within the solid domain to enforce the rigid body motion and a Lagrangian mesh composed of triangular elements is employed for tracing the rigid body. In particular, a so called sub-cell scheme is proposed to smooth the discontinuity at the fluid-solid interface and to execute integrations involving Eulerian variables over the moving-solid domain. The accuracy of the proposed method is verified through an observed agreement of the simulation results of some typical flows with analytical solutions or existing literatures.

Mixed-RKDG Finite Element Methods for the 2-D Hydrodynamic Model for Semiconductor Device Simulation

DOE PAGES

Chen, Zhangxin; Cockburn, Bernardo; Jerome, Joseph W.; ...

1995-01-01

In this paper we introduce a new method for numerically solving the equations of the hydrodynamic model for semiconductor devices in two space dimensions. The method combines a standard mixed finite element method, used to obtain directly an approximation to the electric field, with the so-called Runge-Kutta Discontinuous Galerkin (RKDG) method, originally devised for numerically solving multi-dimensional hyperbolic systems of conservation laws, which is applied here to the convective part of the equations. Numerical simulations showing the performance of the new method are displayed, and the results compared with those obtained by using Essentially Nonoscillatory (ENO) finite difference schemes. Frommore » the perspective of device modeling, these methods are robust, since they are capable of encompassing broad parameter ranges, including those for which shock formation is possible. The simulations presented here are for Gallium Arsenide at room temperature, but we have tested them much more generally with considerable success.« less

Point Cloud Based Relative Pose Estimation of a Satellite in Close Range

PubMed Central

Liu, Lujiang; Zhao, Gaopeng; Bo, Yuming

2016-01-01

Determination of the relative pose of satellites is essential in space rendezvous operations and on-orbit servicing missions. The key problems are the adoption of suitable sensor on board of a chaser and efficient techniques for pose estimation. This paper aims to estimate the pose of a target satellite in close range on the basis of its known model by using point cloud data generated by a flash LIDAR sensor. A novel model based pose estimation method is proposed; it includes a fast and reliable pose initial acquisition method based on global optimal searching by processing the dense point cloud data directly, and a pose tracking method based on Iterative Closest Point algorithm. Also, a simulation system is presented in this paper in order to evaluate the performance of the sensor and generate simulated sensor point cloud data. It also provides truth pose of the test target so that the pose estimation error can be quantified. To investigate the effectiveness of the proposed approach and achievable pose accuracy, numerical simulation experiments are performed; results demonstrate algorithm capability of operating with point cloud directly and large pose variations. Also, a field testing experiment is conducted and results show that the proposed method is effective. PMID:27271633

Direct reconstruction in CT-analogous pharmacokinetic diffuse fluorescence tomography: two-dimensional simulative and experimental validations

NASA Astrophysics Data System (ADS)

Wang, Xin; Zhang, Yanqi; Zhang, Limin; Li, Jiao; Zhou, Zhongxing; Zhao, Huijuan; Gao, Feng

2016-04-01

We present a generalized strategy for direct reconstruction in pharmacokinetic diffuse fluorescence tomography (DFT) with CT-analogous scanning mode, which can accomplish one-step reconstruction of the indocyanine-green pharmacokinetic-rate images within in vivo small animals by incorporating the compartmental kinetic model into an adaptive extended Kalman filtering scheme and using an instantaneous sampling dataset. This scheme, compared with the established indirect and direct methods, eliminates the interim error of the DFT inversion and relaxes the expensive requirement of the instrument for obtaining highly time-resolved date-sets of complete 360 deg projections. The scheme is validated by two-dimensional simulations for the two-compartment model and pilot phantom experiments for the one-compartment model, suggesting that the proposed method can estimate the compartmental concentrations and the pharmacokinetic-rates simultaneously with a fair quantitative and localization accuracy, and is well suitable for cost-effective and dense-sampling instrumentation based on the highly-sensitive photon counting technique.

Simulation of homogeneous condensation of small polyatomic systems in high pressure supersonic nozzle flows using Bhatnagar-Gross-Krook model

NASA Astrophysics Data System (ADS)

Kumar, Rakesh; Levin, Deborah A.

2011-03-01

In the present work, we have simulated the homogeneous condensation of carbon dioxide and ethanol using the Bhatnagar-Gross-Krook based approach. In an earlier work of Gallagher-Rogers et al. [J. Thermophys. Heat Transfer 22, 695 (2008)], it was found that it was not possible to simulate condensation experiments of Wegener et al. [Phys. Fluids 15, 1869 (1972)] using the direct simulation Monte Carlo method. Therefore, in this work, we have used the statistical Bhatnagar-Gross-Krook approach, which was found to be numerically more efficient than direct simulation Monte Carlo method in our previous studies [Kumar et al., AIAA J. 48, 1531 (2010)], to model homogeneous condensation of two small polyatomic systems, carbon dioxide and ethanol. A new weighting scheme is developed in the Bhatnagar-Gross-Krook framework to reduce the computational load associated with the study of homogeneous condensation flows. The solutions obtained by the use of the new scheme are compared with those obtained by the baseline Bhatnagar-Gross-Krook condensation model (without the species weighting scheme) for the condensing flow of carbon dioxide in the stagnation pressure range of 1-5 bars. Use of the new weighting scheme in the present work makes the simulation of homogeneous condensation of ethanol possible. We obtain good agreement between our simulated predictions for homogeneous condensation of ethanol and experiments in terms of the point of condensation onset and the distribution of mass fraction of ethanol condensed along the nozzle centerline.

Charge transfer in model peptides: obtaining Marcus parameters from molecular simulation.

PubMed

Heck, Alexander; Woiczikowski, P Benjamin; Kubař, Tomáš; Giese, Bernd; Elstner, Marcus; Steinbrecher, Thomas B

2012-02-23

Charge transfer within and between biomolecules remains a highly active field of biophysics. Due to the complexities of real systems, model compounds are a useful alternative to study the mechanistic fundamentals of charge transfer. In recent years, such model experiments have been underpinned by molecular simulation methods as well. In this work, we study electron hole transfer in helical model peptides by means of molecular dynamics simulations. A theoretical framework to extract Marcus parameters of charge transfer from simulations is presented. We find that the peptides form stable helical structures with sequence dependent small deviations from ideal PPII helices. We identify direct exposure of charged side chains to solvent as a cause of high reorganization energies, significantly larger than typical for electron transfer in proteins. This, together with small direct couplings, makes long-range superexchange electron transport in this system very slow. In good agreement with experiment, direct transfer between the terminal amino acid side chains can be dicounted in favor of a two-step hopping process if appropriate bridging groups exist. © 2012 American Chemical Society

MO-FG-209-05: Towards a Feature-Based Anthropomorphic Model Observer

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

Avanaki, A.

2016-06-15

This symposium will review recent advances in the simulation methods for evaluation of novel breast imaging systems – the subject of AAPM Task Group TG234. Our focus will be on the various approaches to development and validation of software anthropomorphic phantoms and their use in the statistical assessment of novel imaging systems using such phantoms along with computational models for the x-ray image formation process. Due to the dynamic development and complex design of modern medical imaging systems, the simulation of anatomical structures, image acquisition modalities, and the image perception and analysis offers substantial benefits of reduced cost, duration, andmore » radiation exposure, as well as the known ground-truth and wide variability in simulated anatomies. For these reasons, Virtual Clinical Trials (VCTs) have been increasingly accepted as a viable tool for preclinical assessment of x-ray and other breast imaging methods. Activities of TG234 have encompassed the optimization of protocols for simulation studies, including phantom specifications, the simulated data representation, models of the imaging process, and statistical assessment of simulated images. The symposium will discuss the state-of-the-science of VCTs for novel breast imaging systems, emphasizing recent developments and future directions. Presentations will discuss virtual phantoms for intermodality breast imaging performance comparisons, extension of the breast anatomy simulation to the cellular level, optimized integration of the simulated imaging chain, and the novel directions in the observer models design. Learning Objectives: Review novel results in developing and applying virtual phantoms for inter-modality breast imaging performance comparisons; Discuss the efforts to extend the computer simulation of breast anatomy and pathology to the cellular level; Summarize the state of the science in optimized integration of modules in the simulated imaging chain; Compare novel directions in the design of observer models for task based validation of imaging systems. PB: Research funding support from the NIH, NSF, and Komen for the Cure; NIH funded collaboration with Barco, Inc. and Hologic, Inc.; Consultant to Delaware State Univ. and NCCPM, UK. AA: Employed at Barco Healthcare.; P. Bakic, NIH: (NIGMS P20 #GM103446, NCI R01 #CA154444); M. Das, NIH Research grants.« less

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

Graff, C.

This symposium will review recent advances in the simulation methods for evaluation of novel breast imaging systems – the subject of AAPM Task Group TG234. Our focus will be on the various approaches to development and validation of software anthropomorphic phantoms and their use in the statistical assessment of novel imaging systems using such phantoms along with computational models for the x-ray image formation process. Due to the dynamic development and complex design of modern medical imaging systems, the simulation of anatomical structures, image acquisition modalities, and the image perception and analysis offers substantial benefits of reduced cost, duration, andmore » radiation exposure, as well as the known ground-truth and wide variability in simulated anatomies. For these reasons, Virtual Clinical Trials (VCTs) have been increasingly accepted as a viable tool for preclinical assessment of x-ray and other breast imaging methods. Activities of TG234 have encompassed the optimization of protocols for simulation studies, including phantom specifications, the simulated data representation, models of the imaging process, and statistical assessment of simulated images. The symposium will discuss the state-of-the-science of VCTs for novel breast imaging systems, emphasizing recent developments and future directions. Presentations will discuss virtual phantoms for intermodality breast imaging performance comparisons, extension of the breast anatomy simulation to the cellular level, optimized integration of the simulated imaging chain, and the novel directions in the observer models design. Learning Objectives: Review novel results in developing and applying virtual phantoms for inter-modality breast imaging performance comparisons; Discuss the efforts to extend the computer simulation of breast anatomy and pathology to the cellular level; Summarize the state of the science in optimized integration of modules in the simulated imaging chain; Compare novel directions in the design of observer models for task based validation of imaging systems. PB: Research funding support from the NIH, NSF, and Komen for the Cure; NIH funded collaboration with Barco, Inc. and Hologic, Inc.; Consultant to Delaware State Univ. and NCCPM, UK. AA: Employed at Barco Healthcare.; P. Bakic, NIH: (NIGMS P20 #GM103446, NCI R01 #CA154444); M. Das, NIH Research grants.« less

The application of the mesh-free method in the numerical simulations of the higher-order continuum structures

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

Sun, Yuzhou, E-mail: yuzhousun@126.com; Chen, Gensheng; Li, Dongxia

2016-06-08

This paper attempts to study the application of mesh-free method in the numerical simulations of the higher-order continuum structures. A high-order bending beam considers the effect of the third-order derivative of deflections, and can be viewed as a one-dimensional higher-order continuum structure. The moving least-squares method is used to construct the shape function with the high-order continuum property, the curvature and the third-order derivative of deflections are directly interpolated with nodal variables and the second- and third-order derivative of the shape function, and the mesh-free computational scheme is establish for beams. The coupled stress theory is introduced to describe themore » special constitutive response of the layered rock mass in which the bending effect of thin layer is considered. The strain and the curvature are directly interpolated with the nodal variables, and the mesh-free method is established for the layered rock mass. The good computational efficiency is achieved based on the developed mesh-free method, and some key issues are discussed.« less

A direct force model for Galilean invariant lattice Boltzmann simulation of fluid-particle flows

NASA Astrophysics Data System (ADS)

Tao, Shi; He, Qing; Chen, Baiman; Yang, Xiaoping; Huang, Simin

The lattice Boltzmann method (LBM) has been widely used in the simulation of particulate flows involving complex moving boundaries. Due to the kinetic background of LBM, the bounce-back (BB) rule and the momentum exchange (ME) method can be easily applied to the solid boundary treatment and the evaluation of fluid-solid interaction force, respectively. However, recently it has been found that both the BB and ME schemes may violate the principle of Galilean invariance (GI). Some modified BB and ME methods have been proposed to reduce the GI error. But these remedies have been recognized subsequently to be inconsistent with Newton’s Third Law. Therefore, contrary to those corrections based on the BB and ME methods, a unified iterative approach is adopted to handle the solid boundary in the present study. Furthermore, a direct force (DF) scheme is proposed to evaluate the fluid-particle interaction force. The methods preserve the efficiency of the BB and ME schemes, and the performance on the accuracy and GI is verified and validated in the test cases of particulate flows with freely moving particles.

Multipath interference test method for distributed amplifiers

NASA Astrophysics Data System (ADS)

Okada, Takahiro; Aida, Kazuo

2005-12-01

A method for testing distributed amplifiers is presented; the multipath interference (MPI) is detected as a beat spectrum between the multipath signal and the direct signal using a binary frequency shifted keying (FSK) test signal. The lightwave source is composed of a DFB-LD that is directly modulated by a pulse stream passing through an equalizer, and emits the FSK signal of the frequency deviation of about 430MHz at repetition rate of 80-100 kHz. The receiver consists of a photo-diode and an electrical spectrum analyzer (ESA). The base-band power spectrum peak appeared at the frequency of the FSK frequency deviation can be converted to amount of MPI using a calibration chart. The test method has improved the minimum detectable MPI as low as -70 dB, compared to that of -50 dB of the conventional test method. The detailed design and performance of the proposed method are discussed, including the MPI simulator for calibration procedure, computer simulations for evaluating the error caused by the FSK repetition rate and the fiber length under test and experiments on singlemode fibers and distributed Raman amplifier.

A high-order multi-zone cut-stencil method for numerical simulations of high-speed flows over complex geometries

NASA Astrophysics Data System (ADS)

Greene, Patrick T.; Eldredge, Jeff D.; Zhong, Xiaolin; Kim, John

2016-07-01

In this paper, we present a method for performing uniformly high-order direct numerical simulations of high-speed flows over arbitrary geometries. The method was developed with the goal of simulating and studying the effects of complex isolated roughness elements on the stability of hypersonic boundary layers. The simulations are carried out on Cartesian grids with the geometries imposed by a third-order cut-stencil method. A fifth-order hybrid weighted essentially non-oscillatory scheme was implemented to capture any steep gradients in the flow created by the geometries and a third-order Runge-Kutta method is used for time advancement. A multi-zone refinement method was also utilized to provide extra resolution at locations with expected complex physics. The combination results in a globally fourth-order scheme in space and third order in time. Results confirming the method's high order of convergence are shown. Two-dimensional and three-dimensional test cases are presented and show good agreement with previous results. A simulation of Mach 3 flow over the logo of the Ubuntu Linux distribution is shown to demonstrate the method's capabilities for handling complex geometries. Results for Mach 6 wall-bounded flow over a three-dimensional cylindrical roughness element are also presented. The results demonstrate that the method is a promising tool for the study of hypersonic roughness-induced transition.

Lorentz boosted frame simulation technique in Particle-in-cell methods

NASA Astrophysics Data System (ADS)

Yu, Peicheng

In this dissertation, we systematically explore the use of a simulation method for modeling laser wakefield acceleration (LWFA) using the particle-in-cell (PIC) method, called the Lorentz boosted frame technique. In the lab frame the plasma length is typically four orders of magnitude larger than the laser pulse length. Using this technique, simulations are performed in a Lorentz boosted frame in which the plasma length, which is Lorentz contracted, and the laser length, which is Lorentz expanded, are now comparable. This technique has the potential to reduce the computational needs of a LWFA simulation by more than four orders of magnitude, and is useful if there is no or negligible reflection of the laser in the lab frame. To realize the potential of Lorentz boosted frame simulations for LWFA, the first obstacle to overcome is a robust and violent numerical instability, called the Numerical Cerenkov Instability (NCI), that leads to unphysical energy exchange between relativistically drifting particles and their radiation. This leads to unphysical noise that dwarfs the real physical processes. In this dissertation, we first present a theoretical analysis of this instability, and show that the NCI comes from the unphysical coupling of the electromagnetic (EM) modes and Langmuir modes (both main and aliasing) of the relativistically drifting plasma. We then discuss the methods to eliminate them. However, the use of FFTs can lead to parallel scalability issues when there are many more cells along the drifting direction than in the transverse direction(s). We then describe an algorithm that has the potential to address this issue by using a higher order finite difference operator for the derivative in the plasma drifting direction, while using the standard second order operators in the transverse direction(s). The NCI for this algorithm is analyzed, and it is shown that the NCI can be eliminated using the same strategies that were used for the hybrid FFT/Finite Difference solver. This scheme also requires a current correction and filtering which require FFTs. However, we show that in this case the FFTs can be done locally on each parallel partition. We also describe how the use of the hybrid FFT/Finite Difference or the hybrid higher order finite difference/second order finite difference methods permit combining the Lorentz boosted frame simulation technique with another "speed up" technique, called the quasi-3D algorithm, to gain unprecedented speed up for the LWFA simulations. In the quasi-3D algorithm the fields and currents are defined on an r--z PIC grid and expanded in azimuthal harmonics. The expansion is truncated with only a few modes so it has similar computational needs of a 2D r--z PIC code. We show that NCI has similar properties in r--z as in z-x slab geometry and show that the same strategies for eliminating the NCI in Cartesian geometry can be effective for the quasi-3D algorithm leading to the possibility of unprecedented speed up. We also describe a new code called UPIC-EMMA that is based on fully spectral (FFT) solver. The new code includes implementation of a moving antenna that can launch lasers in the boosted frame. We also describe how the new hybrid algorithms were implemented into OSIRIS. Examples of LWFA using the boosted frame using both UPIC-EMMA and OSIRIS are given, including the comparisons against the lab frame results. We also describe how to efficiently obtain the boosted frame simulations data that are needed to generate the transformed lab frame data, as well as how to use a moving window in the boosted frame. The NCI is also a major issue for modeling relativistic shocks with PIC algorithm. In relativistic shock simulations two counter-propagating plasmas drifting at relativistic speeds are colliding against each other. We show that the strategies for eliminating the NCI developed in this dissertation are enabling such simulations being run for much longer simulation times, which should open a path for major advances in relativistic shock research. (Abstract shortened by ProQuest.).

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.

Scalar flux modeling in turbulent flames using iterative deconvolution

NASA Astrophysics Data System (ADS)

Nikolaou, Z. M.; Cant, R. S.; Vervisch, L.

2018-04-01

In the context of large eddy simulations, deconvolution is an attractive alternative for modeling the unclosed terms appearing in the filtered governing equations. Such methods have been used in a number of studies for non-reacting and incompressible flows; however, their application in reacting flows is limited in comparison. Deconvolution methods originate from clearly defined operations, and in theory they can be used in order to model any unclosed term in the filtered equations including the scalar flux. In this study, an iterative deconvolution algorithm is used in order to provide a closure for the scalar flux term in a turbulent premixed flame by explicitly filtering the deconvoluted fields. The assessment of the method is conducted a priori using a three-dimensional direct numerical simulation database of a turbulent freely propagating premixed flame in a canonical configuration. In contrast to most classical a priori studies, the assessment is more stringent as it is performed on a much coarser mesh which is constructed using the filtered fields as obtained from the direct simulations. For the conditions tested in this study, deconvolution is found to provide good estimates both of the scalar flux and of its divergence.

Computing Radiative Transfer in a 3D Medium

NASA Technical Reports Server (NTRS)

Von Allmen, Paul; Lee, Seungwon

2012-01-01

A package of software computes the time-dependent propagation of a narrow laser beam in an arbitrary three- dimensional (3D) medium with absorption and scattering, using the transient-discrete-ordinates method and a direct integration method. Unlike prior software that utilizes a Monte Carlo method, this software enables simulation at very small signal-to-noise ratios. The ability to simulate propagation of a narrow laser beam in a 3D medium is an improvement over other discrete-ordinate software. Unlike other direct-integration software, this software is not limited to simulation of propagation of thermal radiation with broad angular spread in three dimensions or of a laser pulse with narrow angular spread in two dimensions. Uses for this software include (1) computing scattering of a pulsed laser beam on a material having given elastic scattering and absorption profiles, and (2) evaluating concepts for laser-based instruments for sensing oceanic turbulence and related measurements of oceanic mixed-layer depths. With suitable augmentation, this software could be used to compute radiative transfer in ultrasound imaging in biological tissues, radiative transfer in the upper Earth crust for oil exploration, and propagation of laser pulses in telecommunication applications.

Glyph-based analysis of multimodal directional distributions in vector field ensembles

NASA Astrophysics Data System (ADS)

Jarema, Mihaela; Demir, Ismail; Kehrer, Johannes; Westermann, Rüdiger

2015-04-01

Ensemble simulations are increasingly often performed in the geosciences in order to study the uncertainty and variability of model predictions. Describing ensemble data by mean and standard deviation can be misleading in case of multimodal distributions. We present first results of a glyph-based visualization of multimodal directional distributions in 2D and 3D vector ensemble data. Directional information on the circle/sphere is modeled using mixtures of probability density functions (pdfs), which enables us to characterize the distributions with relatively few parameters. The resulting mixture models are represented by 2D and 3D lobular glyphs showing direction, spread and strength of each principal mode of the distributions. A 3D extension of our approach is realized by means of an efficient GPU rendering technique. We demonstrate our method in the context of ensemble weather simulations.

Enhancement of coupling ratios in SOI based asymmetrical optical directional couplers

NASA Astrophysics Data System (ADS)

Pendam, Nagaraju; Vardhani, Chunduru Parvatha

2017-11-01

A novel design of slab structured asymmetrical optical directional coupler with S-bend waveguides on silicon-on-insulator (SOI) platform has been designed by using R-Soft CAD tool. Beam propagation method (BPM) is used for light propagation analysis. The simulation results of asymmetrical optical directional couplers are reported. We find that the asymmetrical directional coupler has lower coupling ratios and higher extinction ratios with waveguide parameters such as width, wavelength, waveguide spacing, and coupling length. Simulation results designate that the coupling efficiency for transverse electric (TE) and transverse magnetic (TM) modes can reach about more than 95% and extinction ratio about 6 dB when the coupling length is 6 mm for both the polarization modes and insertion loss is 17 dB with same coupling length 6 mm at central wavelength 1550 nm.

Effect of Swirl on Turbulent Structures in Supersonic Jets

NASA Technical Reports Server (NTRS)

Rao, Ram Mohan; Lundgren, Thomas S.

1998-01-01

Direct Numerical Simulation (DNS) is used to study the mechanism of generation and evolution of turbulence structures in a temporally evolving supersonic swirling round jet and also to examine the resulting acoustic radiations. Fourier spectral expansions are used in the streamwise and azimuthal directions and a 1-D b-spline Galerkin representation is used in the radial direction. Spectral-like accuracy is achieved using this numerical scheme. Direct numerical simulations, using the b-spline spectral method, are carried out starting from mean flow initial conditions which are perturbed by the most unstable linear stability eigenfunctions. It is observed that the initial helical instability waves evolve into helical vortices which eventually breakdown into smaller scales of turbulence. 'Rib' structures similar to those seen in incompressible mixing layer flow of Rogers and Moserl are observed. The jet core breakdown stage exhibits increased acoustic radiations.

Chromatogram simulation by area reproduction.

PubMed

Boe, Bjarne

2007-01-12

A modified Poisson function has been developed for the simulation of chromatographic peaks. The proposed model is shown to have the property of exactly recreating the experimentally determined peak area. Model parameters are obtained directly from the experimental peak, and overlapping peaks are deconvoluted such that the area sum of overlapping peaks is kept unchanged. The method was applied to real, complex chromatograms.

Comparison of one-dimensional probabilistic finite element method with direct numerical simulation of dynamically loaded heterogeneous materials

NASA Astrophysics Data System (ADS)

Robbins, Joshua; Voth, Thomas

2011-06-01

Material response to dynamic loading is often dominated by microstructure such as grain topology, porosity, inclusions, and defects; however, many models rely on assumptions of homogeneity. We use the probabilistic finite element method (WK Liu, IJNME, 1986) to introduce local uncertainty to account for material heterogeneity. The PFEM uses statistical information about the local material response (i.e., its expectation, coefficient of variation, and autocorrelation) drawn from knowledge of the microstructure, single crystal behavior, and direct numerical simulation (DNS) to determine the expectation and covariance of the system response (velocity, strain, stress, etc). This approach is compared to resolved grain-scale simulations of the equivalent system. The microstructures used for the DNS are produced using Monte Carlo simulations of grain growth, and a sufficient number of realizations are computed to ensure a meaningful comparison. Finally, comments are made regarding the suitability of one-dimensional PFEM for modeling material heterogeneity. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Lattice Boltzmann accelerated direct simulation Monte Carlo for dilute gas flow simulations.

PubMed

Di Staso, G; Clercx, H J H; Succi, S; Toschi, F

2016-11-13

Hybrid particle-continuum computational frameworks permit the simulation of gas flows by locally adjusting the resolution to the degree of non-equilibrium displayed by the flow in different regions of space and time. In this work, we present a new scheme that couples the direct simulation Monte Carlo (DSMC) with the lattice Boltzmann (LB) method in the limit of isothermal flows. The former handles strong non-equilibrium effects, as they typically occur in the vicinity of solid boundaries, whereas the latter is in charge of the bulk flow, where non-equilibrium can be dealt with perturbatively, i.e. according to Navier-Stokes hydrodynamics. The proposed concurrent multiscale method is applied to the dilute gas Couette flow, showing major computational gains when compared with the full DSMC scenarios. In addition, it is shown that the coupling with LB in the bulk flow can speed up the DSMC treatment of the Knudsen layer with respect to the full DSMC case. In other words, LB acts as a DSMC accelerator.This article is part of the themed issue 'Multiscale modelling at the physics-chemistry-biology interface'. © 2016 The Author(s).

Direct numerical simulation of cellular-scale blood flow in microvascular networks

NASA Astrophysics Data System (ADS)

Balogh, Peter; Bagchi, Prosenjit

2017-11-01

A direct numerical simulation method is developed to study cellular-scale blood flow in physiologically realistic microvascular networks that are constructed in silico following published in vivo images and data, and are comprised of bifurcating, merging, and winding vessels. The model resolves large deformation of individual red blood cells (RBC) flowing in such complex networks. The vascular walls and deformable interfaces of the RBCs are modeled using the immersed-boundary methods. Time-averaged hemodynamic quantities obtained from the simulations agree quite well with published in vivo data. Our simulations reveal that in several vessels the flow rates and pressure drops could be negatively correlated. The flow resistance and hematocrit are also found to be negatively correlated in some vessels. These observations suggest a deviation from the classical Poiseuille's law in such vessels. The cells are observed to frequently jam at vascular bifurcations resulting in reductions in hematocrit and flow rate in the daughter and mother vessels. We find that RBC jamming results in several orders of magnitude increase in hemodynamic resistance, and thus provides an additional mechanism of increased in vivo blood viscosity as compared to that determined in vitro. Funded by NSF CBET 1604308.

Free energy calculations along entropic pathways. I. Homogeneous vapor-liquid nucleation for atomic and molecular systems

NASA Astrophysics Data System (ADS)

Desgranges, Caroline; Delhommelle, Jerome

2016-11-01

Using the entropy S as a reaction coordinate, we determine the free energy barrier associated with the formation of a liquid droplet from a supersaturated vapor for atomic and molecular fluids. For this purpose, we develop the μ V T -S simulation method that combines the advantages of the grand-canonical ensemble, that allows for a direct evaluation of the entropy, and of the umbrella sampling method, that is well suited to the study of an activated process like nucleation. Applying this approach to an atomic system such as Ar allows us to test the method. The results show that the μ V T -S method gives the correct dependence on supersaturation of the height of the free energy barrier and of the size of the critical droplet, when compared to predictions from the classical nucleation theory and to previous simulation results. In addition, it provides insight into the relation between the entropy and droplet formation throughout this process. An additional advantage of the μ V T -S approach is its direct transferability to molecular systems, since it uses the entropy of the system as the reaction coordinate. Applications of the μ V T -S simulation method to N2 and CO2 are presented and discussed in this work, showing the versatility of the μ V T -S approach.

Molecular dynamics study of salt-solution interface: solubility and surface charge of salt in water.

PubMed

Kobayashi, Kazuya; Liang, Yunfeng; Sakka, Tetsuo; Matsuoka, Toshifumi

2014-04-14

The NaCl salt-solution interface often serves as an example of an uncharged surface. However, recent laser-Doppler electrophoresis has shown some evidence that the NaCl crystal is positively charged in its saturated solution. Using molecular dynamics (MD) simulations, we have investigated the NaCl salt-solution interface system, and calculated the solubility of the salt using the direct method and free energy calculations, which are kinetic and thermodynamic approaches, respectively. The direct method calculation uses a salt-solution combined system. When the system is equilibrated, the concentration in the solution area is the solubility. In the free energy calculation, we separately calculate the chemical potential of NaCl in two systems, the solid and the solution, using thermodynamic integration with MD simulations. When the chemical potential of NaCl in the solution phase is equal to the chemical potential of the solid phase, the concentration of the solution system is the solubility. The advantage of using two different methods is that the computational methods can be mutually verified. We found that a relatively good estimate of the solubility of the system can be obtained through comparison of the two methods. Furthermore, we found using microsecond time-scale MD simulations that the positively charged NaCl surface was induced by a combination of a sodium-rich surface and the orientation of the interfacial water molecules.

Molecular dynamics study of salt–solution interface: Solubility and surface charge of salt in water

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

Kobayashi, Kazuya; Liang, Yunfeng, E-mail: y-liang@earth.kumst.kyoto-u.ac.jp, E-mail: matsuoka@earth.kumst.kyoto-u.ac.jp; Matsuoka, Toshifumi, E-mail: y-liang@earth.kumst.kyoto-u.ac.jp, E-mail: matsuoka@earth.kumst.kyoto-u.ac.jp

2014-04-14

The NaCl salt–solution interface often serves as an example of an uncharged surface. However, recent laser-Doppler electrophoresis has shown some evidence that the NaCl crystal is positively charged in its saturated solution. Using molecular dynamics (MD) simulations, we have investigated the NaCl salt–solution interface system, and calculated the solubility of the salt using the direct method and free energy calculations, which are kinetic and thermodynamic approaches, respectively. The direct method calculation uses a salt–solution combined system. When the system is equilibrated, the concentration in the solution area is the solubility. In the free energy calculation, we separately calculate the chemicalmore » potential of NaCl in two systems, the solid and the solution, using thermodynamic integration with MD simulations. When the chemical potential of NaCl in the solution phase is equal to the chemical potential of the solid phase, the concentration of the solution system is the solubility. The advantage of using two different methods is that the computational methods can be mutually verified. We found that a relatively good estimate of the solubility of the system can be obtained through comparison of the two methods. Furthermore, we found using microsecond time-scale MD simulations that the positively charged NaCl surface was induced by a combination of a sodium-rich surface and the orientation of the interfacial water molecules.« less

Solitons of the Kadomtsev-Petviashvili equation based on lattice Boltzmann model

NASA Astrophysics Data System (ADS)

Wang, Huimin

2017-01-01

In this paper, a lattice Boltzmann model for the Kadomtsev-Petviashvili equation is proposed. By using the Chapman-Enskog expansion and the multi-scale time expansion, a series of partial differential equations in different time scales are obtained. Due to the asymmetry in x direction and y direction of the equation, the moments of the equilibrium distribution function are selected are asymmetric. The numerical results demonstrate the lattice Boltzmann method is an effective method to simulate the solitons of the Kadomtsev-Petviashvili equation.

Higher-level simulations of turbulent flows

NASA Technical Reports Server (NTRS)

Ferziger, J. H.

1981-01-01

The fundamentals of large eddy simulation are considered and the approaches to it are compared. Subgrid scale models and the development of models for the Reynolds-averaged equations are discussed as well as the use of full simulation in testing these models. Numerical methods used in simulating large eddies, the simulation of homogeneous flows, and results from full and large scale eddy simulations of such flows are examined. Free shear flows are considered with emphasis on the mixing layer and wake simulation. Wall-bounded flow (channel flow) and recent work on the boundary layer are also discussed. Applications of large eddy simulation and full simulation in meteorological and environmental contexts are included along with a look at the direction in which work is proceeding and what can be expected from higher-level simulation in the future.

On predicting contamination levels of HALOE optics aboard UARS using direct simulation Monte Carlo

NASA Technical Reports Server (NTRS)

Woronowicz, Michael S.; Rault, Didier F. G.

1993-01-01

A three-dimensional version of the direct simulation Monte Carlo method is adapted to assess the contamination environment surrounding a highly detailed model of the Upper Atmosphere Research Satellite. Emphasis is placed on simulating a realistic, worst-case set of flowfield and surface conditions and geometric orientations in order to estimate an upper limit for the cumulative level of volatile organic molecular deposits at the aperture of the Halogen Occultation Experiment. Problems resolving species outgassing and vent flux rates that varied over many orders of magnitude were handled using species weighting factors. Results relating to contaminant cloud structure, cloud composition, and statistics of simulated molecules impinging on the target surface are presented, along with data related to code performance. Using procedures developed in standard contamination analyses, the cumulative level of volatile organic deposits on HALOE's aperture over the instrument's 35-month nominal data collection period is estimated to be about 2700A.

Numerical Simulation and Experimental Casting of Nickel-Based Single-Crystal Superalloys by HRS and LMC Directional Solidification Processes

NASA Astrophysics Data System (ADS)

Yan, Xuewei; Wang, Run'nan; Xu, Qingyan; Liu, Baicheng

2017-04-01

Mathematical models for dynamic heat radiation and convection boundary in directional solidification processes are established to simulate the temperature fields. Cellular automaton (CA) method and Kurz-Giovanola-Trivedi (KGT) growth model are used to describe nucleation and growth. Primary dendritic arm spacing (PDAS) and secondary dendritic arm spacing (SDAS) are calculated by the Ma-Sham (MS) and Furer-Wunderlin (FW) models respectively. The mushy zone shape is investigated based on the temperature fields, for both high-rate solidification (HRS) and liquid metal cooling (LMC) processes. The evolution of the microstructure and crystallographic orientation are analyzed by simulation and electron back-scattered diffraction (EBSD) technique, respectively. Comparison of the simulation results from PDAS and SDAS with experimental results reveals a good agreement with each other. The results show that LMC process can provide both dendritic refinement and superior performance for castings due to the increased cooling rate and thermal gradient.

Measurement of in-plane displacements using the phase singularities generated by directional wavelet transforms of speckle pattern images.

PubMed

Vadnjal, Ana Laura; Etchepareborda, Pablo; Federico, Alejandro; Kaufmann, Guillermo H

2013-03-20

We present a method to determine micro and nano in-plane displacements based on the phase singularities generated by application of directional wavelet transforms to speckle pattern images. The spatial distribution of the obtained phase singularities by the wavelet transform configures a network, which is characterized by two quasi-orthogonal directions. The displacement value is determined by identifying the intersection points of the network before and after the displacement produced by the tested object. The performance of this method is evaluated using simulated speckle patterns and experimental data. The proposed approach is compared with the optical vortex metrology and digital image correlation methods in terms of performance and noise robustness, and the advantages and limitations associated to each method are also discussed.

Numerical Simulation of Rolling-Airframes Using a Multi-Level Cartesian Method

NASA Technical Reports Server (NTRS)

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

2002-01-01

A supersonic rolling missile with two synchronous canard control surfaces is analyzed using an automated, inviscid, Cartesian method. Sequential-static and time-dependent dynamic simulations of the complete motion are computed for canard dither schedules for level flight, pitch, and yaw maneuver. The dynamic simulations are compared directly against both high-resolution viscous simulations and relevant experimental data, and are also utilized to compute dynamic stability derivatives. The results show that both the body roll rate and canard dither motion influence the roll-averaged forces and moments on the body. At the relatively, low roll rates analyzed in the current work these dynamic effects are modest, however the dynamic computations are effective in predicting the dynamic stability derivatives which can be significant for highly-maneuverable missiles.

Air-gun signature modelling considering the influence of mechanical structure factors

NASA Astrophysics Data System (ADS)

Li, Guofa; Liu, Zhao; Wang, Jianhua; Cao, Mingqiang

2014-04-01

In marine seismic prospecting, as the air-gun array is usually composed of different types of air-guns, the signature modelling of different air-guns is particularly important to the array design. Different types of air-guns have different mechanical structures, which directly or indirectly affect the signatures. In order to simulate the influence of the mechanical structure, five parameters—the throttling constant, throttling power law exponent, mass release efficiency, fluid viscosity and heat transfer coefficient—are used in signature modelling. Through minimizing the energy relative error between the simulated and the measured signatures by the simulated annealing method, the five optimal parameters can be estimated. The method is tested in a field experiment, and the consistency between the simulated and the measured signatures is improved with the optimal parameters.

The Mixed Instrumental Controller: Using Value of Information to Combine Habitual Choice and Mental Simulation

PubMed Central

Pezzulo, Giovanni; Rigoli, Francesco; Chersi, Fabian

2013-01-01

Instrumental behavior depends on both goal-directed and habitual mechanisms of choice. Normative views cast these mechanisms in terms of model-free and model-based methods of reinforcement learning, respectively. An influential proposal hypothesizes that model-free and model-based mechanisms coexist and compete in the brain according to their relative uncertainty. In this paper we propose a novel view in which a single Mixed Instrumental Controller produces both goal-directed and habitual behavior by flexibly balancing and combining model-based and model-free computations. The Mixed Instrumental Controller performs a cost-benefits analysis to decide whether to chose an action immediately based on the available “cached” value of actions (linked to model-free mechanisms) or to improve value estimation by mentally simulating the expected outcome values (linked to model-based mechanisms). Since mental simulation entails cognitive effort and increases the reward delay, it is activated only when the associated “Value of Information” exceeds its costs. The model proposes a method to compute the Value of Information, based on the uncertainty of action values and on the distance of alternative cached action values. Overall, the model by default chooses on the basis of lighter model-free estimates, and integrates them with costly model-based predictions only when useful. Mental simulation uses a sampling method to produce reward expectancies, which are used to update the cached value of one or more actions; in turn, this updated value is used for the choice. The key predictions of the model are tested in different settings of a double T-maze scenario. Results are discussed in relation with neurobiological evidence on the hippocampus – ventral striatum circuit in rodents, which has been linked to goal-directed spatial navigation. PMID:23459512

The mixed instrumental controller: using value of information to combine habitual choice and mental simulation.

PubMed

Pezzulo, Giovanni; Rigoli, Francesco; Chersi, Fabian

2013-01-01

Instrumental behavior depends on both goal-directed and habitual mechanisms of choice. Normative views cast these mechanisms in terms of model-free and model-based methods of reinforcement learning, respectively. An influential proposal hypothesizes that model-free and model-based mechanisms coexist and compete in the brain according to their relative uncertainty. In this paper we propose a novel view in which a single Mixed Instrumental Controller produces both goal-directed and habitual behavior by flexibly balancing and combining model-based and model-free computations. The Mixed Instrumental Controller performs a cost-benefits analysis to decide whether to chose an action immediately based on the available "cached" value of actions (linked to model-free mechanisms) or to improve value estimation by mentally simulating the expected outcome values (linked to model-based mechanisms). Since mental simulation entails cognitive effort and increases the reward delay, it is activated only when the associated "Value of Information" exceeds its costs. The model proposes a method to compute the Value of Information, based on the uncertainty of action values and on the distance of alternative cached action values. Overall, the model by default chooses on the basis of lighter model-free estimates, and integrates them with costly model-based predictions only when useful. Mental simulation uses a sampling method to produce reward expectancies, which are used to update the cached value of one or more actions; in turn, this updated value is used for the choice. The key predictions of the model are tested in different settings of a double T-maze scenario. Results are discussed in relation with neurobiological evidence on the hippocampus - ventral striatum circuit in rodents, which has been linked to goal-directed spatial navigation.

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

NASA Astrophysics Data System (ADS)

Kang, Seokkoo; Borazjani, Iman; Sotiropoulos, Fotis

2008-11-01

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

A comparative study of ground motion hybrid simulations and the modified NGA ground motion predictive equations for directivity and its application to the the Marmara Sea region (Turkey)

NASA Astrophysics Data System (ADS)

Pischiutta, M.; Akinci, A.; Spagnuolo, E.; Taroni, M.; Herrero, A.; Aochi, H.

2016-12-01

We have simulated strong ground motions for two Mw>7.0 rupture scenarios on the North Anatolian Fault, in the Marmara Sea within 10-20 km from Istanbul. This city is characterized by one of the highest levels of seismic risk in Europe and the Mediterranean region. The increased risk in Istanbul is due to eight destructive earthquakes that ruptured the fault system and left a seismic gap at the western portion of the 1000km-long North Anatolian Fault Zone. To estimate the ground motion characteristics and its variability in the region we have simulated physics-based rupture scenarios, producing hybrid broadband time histories. We have merged two simulation techniques: a full 3D wave propagation method to generate low-frequency seismograms (Aochi and Ulrich, 2015) and the stochastic finite-fault model approach based on a dynamic corner frequency (Motazedian and Atkinson, 2005) to simulate high-frequency seismograms (Akinci et al., 2016, submitted to BSSA, 2016). They are merged to compute realistic broadband hybrid time histories. The comparison of ground motion intensity measures (PGA, PGV, SA) resulting from our simulations with those predicted by the recent Ground Motion Prediction Equations (GMPEs) in the region (Boore & Atkinson, 2008; Chiou & Young, 2008; Akkar & Bommer, 2010; Akkar & Cagnan, 2010) seems to indicate that rupture directivity and super-shear rupture effects affect the ground motion in the Marmara Sea region. In order to account for the rupture directivity we improve the comparison using the directivity predictor proposed by Spudich & Chiu (2008). This study highlights the importance of the rupture directivity for the hazard estimation in the Marmara Sea region, especially for the city of Istanbul.

Simulation of Reacting Flow with a Discontinuous Spectral Element Method

NASA Astrophysics Data System (ADS)

Ghiasi, Zia; Mashayek, Farzad; Komperda, Jonathan

2013-11-01

While using high order methods is desirable in order to accurately capture the small scale mixing effects in reacting flows, the challenge is to develop and implement such methods for complex geometries. In this work, a high-order Discontinuous Spectral Element Method (DSEM) code, which solves for the Navier-Stokes equations, has been modified by adding the appropriate components to solve for scalar transport equations in order to simulate the chemical reaction. Dealing with discontinuous solution at element interfaces is a challenge that is met by patching the fluxes at mortars thus making them continuous on interfaces. The patching is performed using the Lax-Fredrichs numerical flux for scalars, whereas a generalized Riemann solver is used for the Navier-Stokes equations. Direct numerical simulation is conducted in a temporally developing mixing layer to validate the method for a single step reaction (F + rO --> [ 1 + r ] P). Next, the method is implemented to simulate a subsonic reacting flow in a slanted cavity combustor with gaseous fuel injectors to demonstrate the capability of the method to handle complex geometries. The results will be used for physical understanding of mixing and reaction in this type of combustors.

Next Generation Extended Lagrangian Quantum-based Molecular Dynamics

NASA Astrophysics Data System (ADS)

Negre, Christian

2017-06-01

A new framework for extended Lagrangian first-principles molecular dynamics simulations is presented, which overcomes shortcomings of regular, direct Born-Oppenheimer molecular dynamics, while maintaining important advantages of the unified extended Lagrangian formulation of density functional theory pioneered by Car and Parrinello three decades ago. The new framework allows, for the first time, energy conserving, linear-scaling Born-Oppenheimer molecular dynamics simulations, which is necessary to study larger and more realistic systems over longer simulation times than previously possible. Expensive, self-consinstent-field optimizations are avoided and normal integration time steps of regular, direct Born-Oppenheimer molecular dynamics can be used. Linear scaling electronic structure theory is presented using a graph-based approach that is ideal for parallel calculations on hybrid computer platforms. For the first time, quantum based Born-Oppenheimer molecular dynamics simulation is becoming a practically feasible approach in simulations of +100,000 atoms-representing a competitive alternative to classical polarizable force field methods. In collaboration with: Anders Niklasson, Los Alamos National Laboratory.

Development of the ARISTOTLE webware for cloud-based rarefied gas flow modeling

NASA Astrophysics Data System (ADS)

Deschenes, Timothy R.; Grot, Jonathan; Cline, Jason A.

2016-11-01

Rarefied gas dynamics are important for a wide variety of applications. An improvement in the ability of general users to predict these gas flows will enable optimization of current, and discovery of future processes. Despite this potential, most rarefied simulation software is designed by and for experts in the community. This has resulted in low adoption of the methods outside of the immediate RGD community. This paper outlines an ongoing effort to create a rarefied gas dynamics simulation tool that can be used by a general audience. The tool leverages a direct simulation Monte Carlo (DSMC) library that is available to the entire community and a web-based simulation process that will enable all users to take advantage of high performance computing capabilities. First, the DSMC library and simulation architecture are described. Then the DSMC library is used to predict a number of representative transient gas flows that are applicable to the rarefied gas dynamics community. The paper closes with a summary and future direction.

Development of a simulation tool to analyze the orientation of LCPs during extrusion process

NASA Astrophysics Data System (ADS)

Ahmadzadegan, Arash

In this thesis, different aspects of the rheology and directionality of the liquid crystalline polymers (LCPs) are investigated. The rheology of LCPs are modeled with different rheological models in different die geometries. The final goal in modeling the rheology and directionality of LCPs is to have a better understanding of their rheology during extrusion processing methods inside extrusion dies and eventually produce more isotropic films of LCPs. An attempt to design a die geometry that produces more isotropic films was made and it was shown that it is possible to use the inertia of the polymer to generate a more isotropic velocity profile at the lip of the die. This isotropic velocity profile can lead to alignment of directors along the streamlines and produce an isotropic film of LCP. It is shown that the rheological properties of the LCP should be altered to have a very low viscosity for this type of die to work. To be able to investigate the effect of processing on directionality of LCPs, it is essential to develop a method to simulate the directionality based on processing conditions. As a result, a user defined function (UDF) code was added to ANSYSRTM ~FLUENTRTM~ to simulate the directionality of LCPs. The rheology of the LCP is modeled using power-law fluid model and the consistency index (K) and power-law index (n) were estimated based on the experimental measurements done with capillary rheometry. Three main phenomena that affect the directionality namely effects of Franks elastic energy, the effect of shear and the effect of movement of crystals with the bulk of polymer are investigated. The results of this simulation are close to physical phenomena seen in real LCPs. To quantify the directionality of the LCPs, the order parameter of the domain were calculated and compared for different flow and fluid conditions. All polymers including LCPs are viscoelastic fluids in molten state. To understand the rheology of LCPs, a die-swell experiment was carried out using LCP material and Polypropylene (PP). For this experiment a capillary die with two different land-lengths was designed and built. The die-swell of the materials were measured optically according to ISO standards and the dependence of the die swell for materials on rheological properties is investigated. To simulate the viscoelasticity of LCPs numerically, ANSYSRTM ~POLYFLOWRTM~ was used. ANSYSRTM ~POLYFLOWRTM~ has several viscoelastic models and is designed to simulate extrusion processes. The geometry of the capillary die designed for the experiments was modeled in ANSYSRTM ~POLYFLOWRTM~ and the results were compared with the experimental results obtained for LCP and PP. It is shown that the morphology of the polymer should be considered into account to have a correct simulation of die swell.

Simulation of 2D rarefied gas flows based on the numerical solution of the Boltzmann equation

NASA Astrophysics Data System (ADS)

Poleshkin, Sergey O.; Malkov, Ewgenij A.; Kudryavtsev, Alexey N.; Shershnev, Anton A.; Bondar, Yevgeniy A.; Kohanchik, A. A.

2017-10-01

There are various methods for calculating rarefied gas flows, in particular, statistical methods and deterministic methods based on the finite-difference solutions of the Boltzmann nonlinear kinetic equation and on the solutions of model kinetic equations. There is no universal method; each has its disadvantages in terms of efficiency or accuracy. The choice of the method depends on the problem to be solved and on parameters of calculated flows. Qualitative theoretical arguments help to determine the range of parameters of effectively solved problems for each method; however, it is advisable to perform comparative tests of calculations of the classical problems performed by different methods and with different parameters to have quantitative confirmation of this reasoning. The paper provides the results of the calculations performed by the authors with the help of the Direct Simulation Monte Carlo method and finite-difference methods of solving the Boltzmann equation and model kinetic equations. Based on this comparison, conclusions are made on selecting a particular method for flow simulations in various ranges of flow parameters.

Refractive collimation beam shaper design and sensitivity analysis using a free-form profile construction method.

PubMed

Tsai, Chung-Yu

2017-07-01

A refractive laser beam shaper comprising two free-form profiles is presented. The profiles are designed using a free-form profile construction method such that each incident ray is directed in a certain user-specified direction or to a particular point on the target surface so as to achieve the required illumination distribution of the output beam. The validity of the proposed design method is demonstrated by means of ZEMAX simulations. The method is mathematically straightforward and easily implemented in computer code. It thus provides a convenient tool for the design and sensitivity analysis of laser beam shapers and similar optical components.

The development of European standard (CEN) methods in support of European Directives for plastics materials and articles intended to come into contact with foodstuff.

PubMed

Ashby, R

1994-01-01

CEC Directives have been implemented for plastics materials and articles intended to come into contact with foodstuffs. These introduce limits upon the overall migration from plastics into food and food simulants. In addition, specific migration limits or composition limits for free monomer in the final article, have been set for some monomers. Agreed test methods are required to allow these Directives to be respected. CEN, the European Committee for Standardization, has created a working group to develop suitable test methods. This is 'Working Group 5, Chemical Methods of Test', of CEN Technical Committee TC 194, Utensils in contact with food. This group has drafted a ten part standard for determining overall migration into aqueous and fatty food simulants by total immersion, by standard cell, by standard pouch and by filling. This draft standard has been approved by CEN TC 194 for circulation for public comment as a provisional standard, i.e. as an ENV. Further parts of this standard are in preparation for determining overall migration at high temperatures, etc. Simultaneously, Working Group 5 is cooperating with the BCR (Community Bureau of Reference) to produce reference materials with certified values of overall migration. CEN TC 194 Working Group 5 is also drafting methods for monomers subject to limitation in Directive 90/128/EEC. Good progress is being made on the monomers of highest priority but it is recognized that developing methods for all the monomers subject to limitation would take many years. Therefore, collaboration with the BCR, the Council of Europe and others is taking place to accelerate method development.

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.

Convergence of highly parallel stray field calculation using the fast multipole method on irregular meshes

NASA Astrophysics Data System (ADS)

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

2018-05-01

Fast stray field calculation is commonly considered of great importance for micromagnetic simulations, since it is the most time consuming part of the simulation. The Fast Multipole Method (FMM) has displayed linear O(N) parallelization behavior on many cores. This article investigates the error of a recent FMM approach approximating sources using linear—instead of constant—finite elements in the singular integral for calculating the stray field and the corresponding potential. After measuring performance in an earlier manuscript, this manuscript investigates the convergence of the relative L2 error for several FMM simulation parameters. Various scenarios either calculating the stray field directly or via potential are discussed.

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

PubMed

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

2016-03-08

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

Validation of the Five-Phase Method for Simulating Complex Fenestration Systems with Radiance against Field Measurements

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

Geisler-Moroder, David; Lee, Eleanor S.; Ward, Gregory J.

2016-08-29

The Five-Phase Method (5-pm) for simulating complex fenestration systems with Radiance is validated against field measurements. The capability of the method to predict workplane illuminances, vertical sensor illuminances, and glare indices derived from captured and rendered high dynamic range (HDR) images is investigated. To be able to accurately represent the direct sun part of the daylight not only in sensor point simulations, but also in renderings of interior scenes, the 5-pm calculation procedure was extended. The validation shows that the 5-pm is superior to the Three-Phase Method for predicting horizontal and vertical illuminance sensor values as well as glare indicesmore » derived from rendered images. Even with input data from global and diffuse horizontal irradiance measurements only, daylight glare probability (DGP) values can be predicted within 10% error of measured values for most situations.« less

An Investigation of a Hybrid Mixing Timescale Model for PDF Simulations of Turbulent Premixed Flames

NASA Astrophysics Data System (ADS)

Zhou, Hua; Kuron, Mike; Ren, Zhuyin; Lu, Tianfeng; Chen, Jacqueline H.

2016-11-01

Transported probability density function (TPDF) method features the generality for all combustion regimes, which is attractive for turbulent combustion simulations. However, the modeling of micromixing due to molecular diffusion is still considered to be a primary challenge for TPDF method, especially in turbulent premixed flames. Recently, a hybrid mixing rate model for TPDF simulations of turbulent premixed flames has been proposed, which recovers the correct mixing rates in the limits of flamelet regime and broken reaction zone regime while at the same time aims to properly account for the transition in between. In this work, this model is employed in TPDF simulations of turbulent premixed methane-air slot burner flames. The model performance is assessed by comparing the results from both direct numerical simulation (DNS) and conventional constant mechanical-to-scalar mixing rate model. This work is Granted by NSFC 51476087 and 91441202.

The Space-Time Conservative Schemes for Large-Scale, Time-Accurate Flow Simulations with Tetrahedral Meshes

NASA Technical Reports Server (NTRS)

Venkatachari, Balaji Shankar; Streett, Craig L.; Chang, Chau-Lyan; Friedlander, David J.; Wang, Xiao-Yen; Chang, Sin-Chung

2016-01-01

Despite decades of development of unstructured mesh methods, high-fidelity time-accurate simulations are still predominantly carried out on structured, or unstructured hexahedral meshes by using high-order finite-difference, weighted essentially non-oscillatory (WENO), or hybrid schemes formed by their combinations. In this work, the space-time conservation element solution element (CESE) method is used to simulate several flow problems including supersonic jet/shock interaction and its impact on launch vehicle acoustics, and direct numerical simulations of turbulent flows using tetrahedral meshes. This paper provides a status report for the continuing development of the space-time conservation element solution element (CESE) numerical and software framework under the Revolutionary Computational Aerosciences (RCA) project. Solution accuracy and large-scale parallel performance of the numerical framework is assessed with the goal of providing a viable paradigm for future high-fidelity flow physics simulations.

Accurate Modeling of Dark-Field Scattering Spectra of Plasmonic Nanostructures.

PubMed

Jiang, Liyong; Yin, Tingting; Dong, Zhaogang; Liao, Mingyi; Tan, Shawn J; Goh, Xiao Ming; Allioux, David; Hu, Hailong; Li, Xiangyin; Yang, Joel K W; Shen, Zexiang

2015-10-27

Dark-field microscopy is a widely used tool for measuring the optical resonance of plasmonic nanostructures. However, current numerical methods for simulating the dark-field scattering spectra were carried out with plane wave illumination either at normal incidence or at an oblique angle from one direction. In actual experiments, light is focused onto the sample through an annular ring within a range of glancing angles. In this paper, we present a theoretical model capable of accurately simulating the dark-field light source with an annular ring. Simulations correctly reproduce a counterintuitive blue shift in the scattering spectra from gold nanodisks with a diameter beyond 140 nm. We believe that our proposed simulation method can be potentially applied as a general tool capable of simulating the dark-field scattering spectra of plasmonic nanostructures as well as other dielectric nanostructures with sizes beyond the quasi-static limit.

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.

Measurement of three-dimensional normal vectors, principal curvatures, and wall thickness of the heart using cine-MRI

NASA Astrophysics Data System (ADS)

Coghlan, Leslie; Singleton, H. R.; Dell'Italia, L. J.; Linderholm, C. E.; Pohost, G. M.

1995-05-01

We have developed a method for measuring the detailed in vivo three dimensional geometry of the left and right ventricles using cine-magnetic resonance imaging. From data in the form of digitized short axis outlines, the normal vectors, principal curvatures and directions, and wall thickness were computed. The method was evaluated on simulated ellipsoids and on human MRI data. Measurements of normal vectors and of wall thickness were very accurate in simulated data and appeared appropriate in patient data. On simulated data, measurements of the principal curvature k1 (corresponding approximately to the short axis direction of the left ventricle) and of principal directions were quite accurate, but measurements of the other principal curvature (k2) were less accurate. The reasons behind this are considered. We expect improvements in the accuracy with thinner slices and improved representation of the surface data. Gradient echo images were acquired from 8 dogs with a 1.5T system (Philips Gyroscan) at baseline and four months after closed chest experimentally produced mitral regurgitation (MR). The product (k1 + k2) X wall thickness averaged over all slices at end-diastole was significantly lower after surgery (n equals 8, p < 0.005). These geometry changes were consistent with the expected increase in wall stress after MR.

Direct simulation of heat transfer in a turbulent swept flow over a wire in a channel

NASA Astrophysics Data System (ADS)

Ranjan, Reetesh; Pantano, Carlos; Fischer, Paul; Siegel, Andrew

2009-11-01

We present results from direct numerical simulations of heat transfer (considered as a passive scalar) in a turbulent swept flow across a thin, cylindrical wire in a channel. This model mimics the flow through the wire-wrapped fuel pins typical of fast neutron reactor designs. Mean flow develops both along the wire and across the wire, leading to the formation of a turbulent cross-flow regime in the channel. This leads to improvement in heat transfer properties of the channel surface due to enhancement in mixing. The friction Reynolds number in the axial direction is approximately 305. Cross-flow friction Reynolds numbers ranging from 0 to 115 are examined. Two passive scalars at Prandtl number of 1.0 and 0.01 respectively, are simulated in this study. Constant flux boundary conditions are used along the walls of the channel and adiabatic conditions are used along the surface of the wire. The numerical method uses spectral elements in the plane perpendicular to the wire axis and Fourier decomposition in the direction of the axis of the wire. The simulations use up to 107 million collocation points and were performed at the Argonne Leadership BG/P supercomputer. The passive scalar field statistics are investigated, including mean scalar field, turbulence statistics and instantaneous surface scalar distribution.

Discussion of DNS: Past, Present, and Future

NASA Technical Reports Server (NTRS)

Joslin, Ronald D.

1997-01-01

This paper covers the review, status, and projected future of direct numerical simulation (DNS) methodology relative to the state-of-the-art in computer technology, numerical methods, and the trends in fundamental research programs.

Hydrological simulation of Sperchios River basin in Central Greece using the MIKE SHE model and geographic information systems

NASA Astrophysics Data System (ADS)

Paparrizos, Spyridon; Maris, Fotios

2017-05-01

The MIKE SHE model is able to simulate the entire stream flow which includes direct and basic flow. Many models either do not simulate or use simplistic methods to determine the basic flow. The MIKE SHE model takes into account many hydrological data. Since this study was directed towards the simulation of surface runoff and infiltration into saturated and unsaturated zone, the MIKE SHE is an appropriate model for reliable conclusions. In the current research, the MIKE SHE model was used to simulate runoff in the area of Sperchios River basin. Meteorological data from eight rainfall stations within the Sperchios River basin were used as inputs. Vegetation as well as geological data was used to perform the calibration and validation of the physical processes of the model. Additionally, ArcGIS program was used. The results indicated that the model was able to simulate the surface runoff satisfactorily, representing all the hydrological data adequately. Some minor differentiations appeared which can be eliminated with the appropriate adjustments that can be decided by the researcher's experience.

Multi-Species Fluxes for the Parallel Quiet Direct Simulation (QDS) Method

NASA Astrophysics Data System (ADS)

Cave, H. M.; Lim, C.-W.; Jermy, M. C.; Krumdieck, S. P.; Smith, M. R.; Lin, Y.-J.; Wu, J.-S.

2011-05-01

Fluxes of multiple species are implemented in the Quiet Direct Simulation (QDS) scheme for gas flows. Each molecular species streams independently. All species are brought to local equilibrium at the end of each time step. The multi species scheme is compared to DSMC simulation, on a test case of a Mach 20 flow of a xenon/helium mixture over a forward facing step. Depletion of the heavier species in the bow shock and the near-wall layer are seen. The multi-species QDS code is then used to model the flow in a pulsed-pressure chemical vapour deposition reactor set up for carbon film deposition. The injected gas is a mixture of methane and hydrogen. The temporal development of the spatial distribution of methane over the substrate is tracked.

Reynolds Stress Balance in Plane Wakes Subjected to Irrotational Strains

NASA Technical Reports Server (NTRS)

Rogers, Miichael M.; Merriam, Marshal (Technical Monitor)

1997-01-01

Direct numerical simulations of time-evolving turbulent plane wakes developing in the presence of various irrotational plane strains have been generated. A pseudospectral numerical method with up to 25 million modes is used to solve the equations in a reference frame moving with the irrotational strain. The initial condition for each simulation is taken from a previous turbulent self-similar plane wake direct numerical simulation at a velocity deficit Reynolds number, R(sub e), of about 2,000. All the terms in the equations governing the evolution of the Reynolds stresses have been calculated. The relative importance of the various terms is examined for the different strain geometries and the behavior of the individual terms is used to better assess whether the strained wakes are evolving self-similarly.

The direct simulation of acoustics on Earth, Mars, and Titan.

PubMed

Hanford, Amanda D; Long, Lyle N

2009-02-01

With the recent success of the Huygens lander on Titan, a moon of Saturn, there has been renewed interest in further exploring the acoustic environments of the other planets in the solar system. The direct simulation Monte Carlo (DSMC) method is used here for modeling sound propagation in the atmospheres of Earth, Mars, and Titan at a variety of altitudes above the surface. DSMC is a particle method that describes gas dynamics through direct physical modeling of particle motions and collisions. The validity of DSMC for the entire range of Knudsen numbers (Kn), where Kn is defined as the mean free path divided by the wavelength, allows for the exploration of sound propagation in planetary environments for all values of Kn. DSMC results at a variety of altitudes on Earth, Mars, and Titan including the details of nonlinearity, absorption, dispersion, and molecular relaxation in gas mixtures are given for a wide range of Kn showing agreement with various continuum theories at low Kn and deviation from continuum theory at high Kn. Despite large computation time and memory requirements, DSMC is the method best suited to study high altitude effects or where continuum theory is not valid.

Implicit methods for efficient musculoskeletal simulation and optimal control

PubMed Central

van den Bogert, Antonie J.; Blana, Dimitra; Heinrich, Dieter

2011-01-01

The ordinary differential equations for musculoskeletal dynamics are often numerically stiff and highly nonlinear. Consequently, simulations require small time steps, and optimal control problems are slow to solve and have poor convergence. In this paper, we present an implicit formulation of musculoskeletal dynamics, which leads to new numerical methods for simulation and optimal control, with the expectation that we can mitigate some of these problems. A first order Rosenbrock method was developed for solving forward dynamic problems using the implicit formulation. It was used to perform real-time dynamic simulation of a complex shoulder arm system with extreme dynamic stiffness. Simulations had an RMS error of only 0.11 degrees in joint angles when running at real-time speed. For optimal control of musculoskeletal systems, a direct collocation method was developed for implicitly formulated models. The method was applied to predict gait with a prosthetic foot and ankle. Solutions were obtained in well under one hour of computation time and demonstrated how patients may adapt their gait to compensate for limitations of a specific prosthetic limb design. The optimal control method was also applied to a state estimation problem in sports biomechanics, where forces during skiing were estimated from noisy and incomplete kinematic data. Using a full musculoskeletal dynamics model for state estimation had the additional advantage that forward dynamic simulations, could be done with the same implicitly formulated model to simulate injuries and perturbation responses. While these methods are powerful and allow solution of previously intractable problems, there are still considerable numerical challenges, especially related to the convergence of gradient-based solvers. PMID:22102983

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.

Using a signal cancellation technique to assess adaptive directivity of hearing aids.

PubMed

Wu, Yu-Hsiang; Bentler, Ruth A

2007-07-01

The directivity of an adaptive directional microphone hearing aid (DMHA) cannot be assessed by the method that calls for presenting a "probe" signal from a single loudspeaker to the DMHA that moves to different angles. This method is invalid because the probe signal itself changes the polar pattern. This paper proposes a method for assessing the adaptive DMHA using a "jammer" signal, presented from a second loudspeaker rotating with the DMHA, that simulates a noise source and freezes the polar pattern. Measurement at each angle is obtained by two sequential recordings from the DMHA, one using an input of a probe and a jammer, and the other with an input of the same probe and a phase-inverted jammer. After canceling out the jammer, the remaining response to the probe signal can be used to assess the directivity. In this paper, the new method is evaluated by comparing responses from five adaptive DMHAs to different jammer intensities and locations. This method was shown to be an accurate and reliable way to assess the directivity of the adaptive DMHA in a high-intensity-jammer condition.

Numerical simulations of clinical focused ultrasound functional neurosurgery

NASA Astrophysics Data System (ADS)

Pulkkinen, Aki; Werner, Beat; Martin, Ernst; Hynynen, Kullervo

2014-04-01

A computational model utilizing grid and finite difference methods were developed to simulate focused ultrasound functional neurosurgery interventions. The model couples the propagation of ultrasound in fluids (soft tissues) and solids (skull) with acoustic and visco-elastic wave equations. The computational model was applied to simulate clinical focused ultrasound functional neurosurgery treatments performed in patients suffering from therapy resistant chronic neuropathic pain. Datasets of five patients were used to derive the treatment geometry. Eight sonications performed in the treatments were then simulated with the developed model. Computations were performed by driving the simulated phased array ultrasound transducer with the acoustic parameters used in the treatments. Resulting focal temperatures and size of the thermal foci were compared quantitatively, in addition to qualitative inspection of the simulated pressure and temperature fields. This study found that the computational model and the simulation parameters predicted an average of 24 ± 13% lower focal temperature elevations than observed in the treatments. The size of the simulated thermal focus was found to be 40 ± 13% smaller in the anterior-posterior direction and 22 ± 14% smaller in the inferior-superior direction than in the treatments. The location of the simulated thermal focus was off from the prescribed target by 0.3 ± 0.1 mm, while the peak focal temperature elevation observed in the measurements was off by 1.6 ± 0.6 mm. Although the results of the simulations suggest that there could be some inaccuracies in either the tissue parameters used, or in the simulation methods, the simulations were able to predict the focal spot locations and temperature elevations adequately for initial treatment planning performed to assess, for example, the feasibility of sonication. The accuracy of the simulations could be improved if more precise ultrasound tissue properties (especially of the skull bone) could be obtained.

A comparison of moment-based methods of estimation for the log Pearson type 3 distribution

NASA Astrophysics Data System (ADS)

Koutrouvelis, I. A.; Canavos, G. C.

2000-06-01

The log Pearson type 3 distribution is a very important model in statistical hydrology, especially for modeling annual flood series. In this paper we compare the various methods based on moments for estimating quantiles of this distribution. Besides the methods of direct and mixed moments which were found most successful in previous studies and the well-known indirect method of moments, we develop generalized direct moments and generalized mixed moments methods and a new method of adaptive mixed moments. The last method chooses the orders of two moments for the original observations by utilizing information contained in the sample itself. The results of Monte Carlo experiments demonstrated the superiority of this method in estimating flood events of high return periods when a large sample is available and in estimating flood events of low return periods regardless of the sample size. In addition, a comparison of simulation and asymptotic results shows that the adaptive method may be used for the construction of meaningful confidence intervals for design events based on the asymptotic theory even with small samples. The simulation results also point to the specific members of the class of generalized moments estimates which maintain small values for bias and/or mean square error.

Approximate Quantum Dynamics using Ab Initio Classical Separable Potentials: Spectroscopic Applications.

PubMed

Hirshberg, Barak; Sagiv, Lior; Gerber, R Benny

2017-03-14

Algorithms for quantum molecular dynamics simulations that directly use ab initio methods have many potential applications. In this article, the ab initio classical separable potentials (AICSP) method is proposed as the basis for approximate algorithms of this type. The AICSP method assumes separability of the total time-dependent wave function of the nuclei and employs mean-field potentials that govern the dynamics of each degree of freedom. In the proposed approach, the mean-field potentials are determined by classical ab initio molecular dynamics simulations. The nuclear wave function can thus be propagated in time using the effective potentials generated "on the fly". As a test of the method for realistic systems, calculations of the stationary anharmonic frequencies of hydrogen stretching modes were carried out for several polyatomic systems, including three amino acids and the guanine-cytosine pair of nucleobases. Good agreement with experiments was found. The method scales very favorably with the number of vibrational modes and should be applicable for very large molecules, e.g., peptides. The method should also be applicable for properties such as vibrational line widths and line shapes. Work in these directions is underway.

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.

Semantic World Modelling and Data Management in a 4d Forest Simulation and Information System

NASA Astrophysics Data System (ADS)

Roßmann, J.; Hoppen, M.; Bücken, A.

2013-08-01

Various types of 3D simulation applications benefit from realistic forest models. They range from flight simulators for entertainment to harvester simulators for training and tree growth simulations for research and planning. Our 4D forest simulation and information system integrates the necessary methods for data extraction, modelling and management. Using modern methods of semantic world modelling, tree data can efficiently be extracted from remote sensing data. The derived forest models contain position, height, crown volume, type and diameter of each tree. This data is modelled using GML-based data models to assure compatibility and exchangeability. A flexible approach for database synchronization is used to manage the data and provide caching, persistence, a central communication hub for change distribution, and a versioning mechanism. Combining various simulation techniques and data versioning, the 4D forest simulation and information system can provide applications with "both directions" of the fourth dimension. Our paper outlines the current state, new developments, and integration of tree extraction, data modelling, and data management. It also shows several applications realized with the system.

Effect of strain field on displacement cascade in tungsten studied by molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Wang, D.; Gao, N.; Wang, Z. G.; Gao, X.; He, W. H.; Cui, M. H.; Pang, L. L.; Zhu, Y. B.

2016-10-01

Using atomistic methods, the coupling effect of strain field and displacement cascade in body-centered cubic (BCC) tungsten is directly simulated by molecular dynamics (MD) simulations at different temperatures. The values of the hydrostatic and uniaxial (parallel or perpendicular to primary knock-on atom (PKA) direction) strains are from -2% to 2% and the temperature is from 100 to 1000 K. Because of the annealing effect, the influence of strain on radiation damage at low temperature has been proved to be more significant than that at high temperature. When the cascade proceeds under the hydrostatic strain, the Frenkel Pair (FP) production, the fraction of defect in cluster and the average size of the defect cluster, all increase at tensile state and decrease at compressive state. When the cascade is under uniaxial strain, the effect of strain parallel to PKA direction is less than the effect of hydrostatic strain, while the effect of strain perpendicular to PKA direction can be negligible. Under the uniaxial strain along <1 1 1> direction, the SIA and SIA cluster is observed to orientate along the strain direction at tensile state and the uniaxial compressive strain with direction perpendicular to <1 1 1> has led to the similar preferred nucleation. All these results indicate that under irradiation, the tensile state should be avoided for materials used in nuclear power plants.

A parallel direct-forcing fictitious domain method for simulating microswimmers

NASA Astrophysics Data System (ADS)

Gao, Tong; Lin, Zhaowu

2017-11-01

We present a 3D parallel direct-forcing fictitious domain method for simulating swimming micro-organisms at small Reynolds numbers. We treat the motile micro-swimmers as spherical rigid particles using the ``Squirmer'' model. The particle dynamics are solved on the moving Larangian meshes that overlay upon a fixed Eulerian mesh for solving the fluid motion, and the momentum exchange between the two phases is resolved by distributing pseudo body-forces over the particle interior regions which constrain the background fictitious fluids to follow the particle movement. While the solid and fluid subproblems are solved separately, no inner-iterations are required to enforce numerical convergence. We demonstrate the accuracy and robustness of the method by comparing our results with the existing analytical and numerical studies for various cases of single particle dynamics and particle-particle interactions. We also perform a series of numerical explorations to obtain statistical and rheological measurements to characterize the dynamics and structures of Squirmer suspensions. NSF DMS 1619960.

Finite-difference method Stokes solver (FDMSS) for 3D pore geometries: Software development, validation and case studies

NASA Astrophysics Data System (ADS)

Gerke, Kirill M.; Vasilyev, Roman V.; Khirevich, Siarhei; Collins, Daniel; Karsanina, Marina V.; Sizonenko, Timofey O.; Korost, Dmitry V.; Lamontagne, Sébastien; Mallants, Dirk

2018-05-01

Permeability is one of the fundamental properties of porous media and is required for large-scale Darcian fluid flow and mass transport models. Whilst permeability can be measured directly at a range of scales, there are increasing opportunities to evaluate permeability from pore-scale fluid flow simulations. We introduce the free software Finite-Difference Method Stokes Solver (FDMSS) that solves Stokes equation using a finite-difference method (FDM) directly on voxelized 3D pore geometries (i.e. without meshing). Based on explicit convergence studies, validation on sphere packings with analytically known permeabilities, and comparison against lattice-Boltzmann and other published FDM studies, we conclude that FDMSS provides a computationally efficient and accurate basis for single-phase pore-scale flow simulations. By implementing an efficient parallelization and code optimization scheme, permeability inferences can now be made from 3D images of up to 109 voxels using modern desktop computers. Case studies demonstrate the broad applicability of the FDMSS software for both natural and artificial porous media.

Reverse matrix converter control method for PMSM drives using DPC

NASA Astrophysics Data System (ADS)

Bak, Yeongsu; Lee, Kyo-Beum

2018-05-01

This paper proposes a control method for a reverse matrix converter (RMC) that drives a three-phase permanent magnet synchronous motor (PMSM). In this proposed method, direct power control (DPC) is used to control the voltage source rectifier of the RMC. The RMC is an indirect matrix converter operating in the boost mode, in which the power-flow directions of the input and output are switched. It has a minimum voltage transfer ratio of 1/0.866 in a linear-modulation region. In this paper, a control method that uses DPC as an additional control method is proposed in order to control the RMC driving a PMSM in the output stage. Simulations and experimental results verify the effectiveness of the proposed control method.

Developing an approach to effectively use super ensemble experiments for the projection of hydrological extremes under climate change

NASA Astrophysics Data System (ADS)

Watanabe, S.; Kim, H.; Utsumi, N.

2017-12-01

This study aims to develop a new approach which projects hydrology under climate change using super ensemble experiments. The use of multiple ensemble is essential for the estimation of extreme, which is a major issue in the impact assessment of climate change. Hence, the super ensemble experiments are recently conducted by some research programs. While it is necessary to use multiple ensemble, the multiple calculations of hydrological simulation for each output of ensemble simulations needs considerable calculation costs. To effectively use the super ensemble experiments, we adopt a strategy to use runoff projected by climate models directly. The general approach of hydrological projection is to conduct hydrological model simulations which include land-surface and river routing process using atmospheric boundary conditions projected by climate models as inputs. This study, on the other hand, simulates only river routing model using runoff projected by climate models. In general, the climate model output is systematically biased so that a preprocessing which corrects such bias is necessary for impact assessments. Various bias correction methods have been proposed, but, to the best of our knowledge, no method has proposed for variables other than surface meteorology. Here, we newly propose a method for utilizing the projected future runoff directly. The developed method estimates and corrects the bias based on the pseudo-observation which is a result of retrospective offline simulation. We show an application of this approach to the super ensemble experiments conducted under the program of Half a degree Additional warming, Prognosis and Projected Impacts (HAPPI). More than 400 ensemble experiments from multiple climate models are available. The results of the validation using historical simulations by HAPPI indicates that the output of this approach can effectively reproduce retrospective runoff variability. Likewise, the bias of runoff from super ensemble climate projections is corrected, and the impact of climate change on hydrologic extremes is assessed in a cost-efficient way.

Use of Direct Dynamics Simulations to Determine Unimolecular Reaction Paths and Arrhenius Parameters for Large Molecules.

PubMed

Yang, Li; Sun, Rui; Hase, William L

2011-11-08

In a previous study (J. Chem. Phys.2008, 129, 094701) it was shown that for a large molecule, with a total energy much greater than its barrier for decomposition and whose vibrational modes are harmonic oscillators, the expressions for the classical Rice-Ramsperger-Kassel-Marcus (RRKM) (i.e., RRK) and classical transition-state theory (TST) rate constants become equivalent. Using this relationship, a molecule's unimolecular rate constants versus temperature may be determined from chemical dynamics simulations of microcanonical ensembles for the molecule at different total energies. The simulation identifies the molecule's unimolecular pathways and their Arrhenius parameters. In the work presented here, this approach is used to study the thermal decomposition of CH3-NH-CH═CH-CH3, an important constituent in the polymer of cross-linked epoxy resins. Direct dynamics simulations, at the MP2/6-31+G* level of theory, were used to investigate the decomposition of microcanonical ensembles for this molecule. The Arrhenius A and Ea parameters determined from the direct dynamics simulation are in very good agreement with the TST Arrhenius parameters for the MP2/6-31+G* potential energy surface. The simulation method applied here may be particularly useful for large molecules with a multitude of decomposition pathways and whose transition states may be difficult to determine and have structures that are not readily obvious.

Numerical Simulation of Transit-Time Ultrasonic Flowmeters by a Direct Approach.

PubMed

Luca, Adrian; Marchiano, Regis; Chassaing, Jean-Camille

2016-06-01

This paper deals with the development of a computational code for the numerical simulation of wave propagation through domains with a complex geometry consisting in both solids and moving fluids. The emphasis is on the numerical simulation of ultrasonic flowmeters (UFMs) by modeling the wave propagation in solids with the equations of linear elasticity (ELE) and in fluids with the linearized Euler equations (LEEs). This approach requires high performance computing because of the high number of degrees of freedom and the long propagation distances. Therefore, the numerical method should be chosen with care. In order to minimize the numerical dissipation which may occur in this kind of configuration, the numerical method employed here is the nodal discontinuous Galerkin (DG) method. Also, this method is well suited for parallel computing. To speed up the code, almost all the computational stages have been implemented to run on graphical processing unit (GPU) by using the compute unified device architecture (CUDA) programming model from NVIDIA. This approach has been validated and then used for the two-dimensional simulation of gas UFMs. The large contrast of acoustic impedance characteristic to gas UFMs makes their simulation a real challenge.

A Normalized Direct Approach for Estimating the Parameters of the Normal Ogive Three-Parameter Model for Ability Tests.

ERIC Educational Resources Information Center

Gugel, John F.

A new method for estimating the parameters of the normal ogive three-parameter model for multiple-choice test items--the normalized direct (NDIR) procedure--is examined. The procedure is compared to a more commonly used estimation procedure, Lord's LOGIST, using computer simulations. The NDIR procedure uses the normalized (mid-percentile)…

Modelling temporal variance of component temperatures and directional anisotropy over vegetated canopy

NASA Astrophysics Data System (ADS)

Bian, Zunjian; du, yongming; li, hua

2016-04-01

Land surface temperature (LST) as a key variable plays an important role on hydrological, meteorology and climatological study. Thermal infrared directional anisotropy is one of essential factors to LST retrieval and application on longwave radiance estimation. Many approaches have been proposed to estimate directional brightness temperatures (DBT) over natural and urban surfaces. While less efforts focus on 3-D scene and the surface component temperatures used in DBT models are quiet difficult to acquire. Therefor a combined 3-D model of TRGM (Thermal-region Radiosity-Graphics combined Model) and energy balance method is proposed in the paper for the attempt of synchronously simulation of component temperatures and DBT in the row planted canopy. The surface thermodynamic equilibrium can be final determined by the iteration strategy of TRGM and energy balance method. The combined model was validated by the top-of-canopy DBTs using airborne observations. The results indicated that the proposed model performs well on the simulation of directional anisotropy, especially the hotspot effect. Though we find that the model overestimate the DBT with Bias of 1.2K, it can be an option as a data reference to study temporal variance of component temperatures and DBTs when field measurement is inaccessible

A simulation study of homogeneous ice nucleation in supercooled salty water

NASA Astrophysics Data System (ADS)

Soria, Guiomar D.; Espinosa, Jorge R.; Ramirez, Jorge; Valeriani, Chantal; Vega, Carlos; Sanz, Eduardo

2018-06-01

We use computer simulations to investigate the effect of salt on homogeneous ice nucleation. The melting point of the employed solution model was obtained both by direct coexistence simulations and by thermodynamic integration from previous calculations of the water chemical potential. Using a seeding approach, in which we simulate ice seeds embedded in a supercooled aqueous solution, we compute the nucleation rate as a function of temperature for a 1.85 NaCl mol per water kilogram solution at 1 bar. To improve the accuracy and reliability of our calculations, we combine seeding with the direct computation of the ice-solution interfacial free energy at coexistence using the Mold Integration method. We compare the results with previous simulation work on pure water to understand the effect caused by the solute. The model captures the experimental trend that the nucleation rate at a given supercooling decreases when adding salt. Despite the fact that the thermodynamic driving force for ice nucleation is higher for salty water for a given supercooling, the nucleation rate slows down with salt due to a significant increase of the ice-fluid interfacial free energy. The salty water model predicts an ice nucleation rate that is in good agreement with experimental measurements, bringing confidence in the predictive ability of the model. We expect that the combination of state-of-the-art simulation methods here employed to study ice nucleation from solution will be of much use in forthcoming numerical investigations of crystallization in mixtures.

A simulation study of homogeneous ice nucleation in supercooled salty water.

PubMed

Soria, Guiomar D; Espinosa, Jorge R; Ramirez, Jorge; Valeriani, Chantal; Vega, Carlos; Sanz, Eduardo

2018-06-14

We use computer simulations to investigate the effect of salt on homogeneous ice nucleation. The melting point of the employed solution model was obtained both by direct coexistence simulations and by thermodynamic integration from previous calculations of the water chemical potential. Using a seeding approach, in which we simulate ice seeds embedded in a supercooled aqueous solution, we compute the nucleation rate as a function of temperature for a 1.85 NaCl mol per water kilogram solution at 1 bar. To improve the accuracy and reliability of our calculations, we combine seeding with the direct computation of the ice-solution interfacial free energy at coexistence using the Mold Integration method. We compare the results with previous simulation work on pure water to understand the effect caused by the solute. The model captures the experimental trend that the nucleation rate at a given supercooling decreases when adding salt. Despite the fact that the thermodynamic driving force for ice nucleation is higher for salty water for a given supercooling, the nucleation rate slows down with salt due to a significant increase of the ice-fluid interfacial free energy. The salty water model predicts an ice nucleation rate that is in good agreement with experimental measurements, bringing confidence in the predictive ability of the model. We expect that the combination of state-of-the-art simulation methods here employed to study ice nucleation from solution will be of much use in forthcoming numerical investigations of crystallization in mixtures.

Dynamic modeling method for infrared smoke based on enhanced discrete phase model

NASA Astrophysics Data System (ADS)

Zhang, Zhendong; Yang, Chunling; Zhang, Yan; Zhu, Hongbo

2018-03-01

The dynamic modeling of infrared (IR) smoke plays an important role in IR scene simulation systems and its accuracy directly influences the system veracity. However, current IR smoke models cannot provide high veracity, because certain physical characteristics are frequently ignored in fluid simulation; simplifying the discrete phase as a continuous phase and ignoring the IR decoy missile-body spinning. To address this defect, this paper proposes a dynamic modeling method for IR smoke, based on an enhanced discrete phase model (DPM). A mathematical simulation model based on an enhanced DPM is built and a dynamic computing fluid mesh is generated. The dynamic model of IR smoke is then established using an extended equivalent-blackbody-molecule model. Experiments demonstrate that this model realizes a dynamic method for modeling IR smoke with higher veracity.

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.

Design research of nanopositioner based on SPM and its simulation of FEM

NASA Astrophysics Data System (ADS)

Zhang, Zhenyu; Li, Hongqi; Zhou, Hongxiu; Li, Linan; Liu, Xiangjun

2006-01-01

A novel nanopositioning stage was designed according to the scanning property of SPM with flexure hinge as kinematic structure and piezoelectric ceramic as actuator. Kinetic precision and X directional area of nanopositioner are 1.55nm and 26.4 micron, respectively, which is demonstrated by kinetic analysis and finite element method FEM simulation. Designed nanopositioner based on SPM moves at 3 dimensions with nanometer scale and its motion of X, Y, and Z directions is decoupled and isotropic. Furthermore, frame of nanopositioner is simple and manufacturing is convenient, which will have broad prospect in the field of nanopositioning and nanotracing.

Toward multiscale modelings of grain-fluid systems

NASA Astrophysics Data System (ADS)

Chareyre, Bruno; Yuan, Chao; Montella, Eduard P.; Salager, Simon

2017-06-01

Computationally efficient methods have been developed for simulating partially saturated granular materials in the pendular regime. In contrast, one hardly avoid expensive direct resolutions of 2-phase fluid dynamics problem for mixed pendular-funicular situations or even saturated regimes. Following previous developments for single-phase flow, a pore-network approach of the coupling problems is described. The geometry and movements of phases and interfaces are described on the basis of a tetrahedrization of the pore space, introducing elementary objects such as bridge, meniscus, pore body and pore throat, together with local rules of evolution. As firmly established local rules are still missing on some aspects (entry capillary pressure and pore-scale pressure-saturation relations, forces on the grains, or kinetics of transfers in mixed situations) a multi-scale numerical framework is introduced, enhancing the pore-network approach with the help of direct simulations. Small subsets of a granular system are extracted, in which multiphase scenario are solved using the Lattice-Boltzman method (LBM). In turns, a global problem is assembled and solved at the network scale, as illustrated by a simulated primary drainage.

Direct Numerical Simulation of an Airfoil with Sand Grain Roughness on the Leading Edge

NASA Technical Reports Server (NTRS)

Ribeiro, Andre F. P.; Casalino, Damiano; Fares, Ehab; Choudhari, Meelan

2016-01-01

As part of a computational study of acoustic radiation due to the passage of turbulent boundary layer eddies over the trailing edge of an airfoil, the Lattice-Boltzmann method is used to perform direct numerical simulations of compressible, low Mach number flow past an NACA 0012 airfoil at zero degrees angle of attack. The chord Reynolds number of approximately 0.657 million models one of the test conditions from a previous experiment by Brooks, Pope, and Marcolini at NASA Langley Research Center. A unique feature of these simulations involves direct modeling of the sand grain roughness on the leading edge, which was used in the abovementioned experiment to trip the boundary layer to fully turbulent flow. This report documents the findings of preliminary, proof-of-concept simulations based on a narrow spanwise domain and a limited time interval. The inclusion of fully-resolved leading edge roughness in this simulation leads to significantly earlier transition than that in the absence of any roughness. The simulation data is used in conjunction with both the Ffowcs Williams-Hawkings acoustic analogy and a semi-analytical model by Roger and Moreau to predict the farfield noise. The encouraging agreement between the computed noise spectrum and that measured in the experiment indicates the potential payoff from a full-fledged numerical investigation based on the current approach. Analysis of the computed data is used to identify the required improvements to the preliminary simulations described herein.

Analysis of the Influence of Construction Insulation Systems on Public Safety in China

PubMed Central

Zhang, Guowei; Zhu, Guoqing; Zhao, Guoxiang

2016-01-01

With the Government of China’s proposed Energy Efficiency Regulations (GB40411-2007), the implementation of external insulation systems will be mandatory in China. The frequent external insulation system fires cause huge numbers of casualties and extensive property damage and have rapidly become a new hot issue in construction evacuation safety in China. This study attempts to reconstruct an actual fire scene and propose a quantitative risk assessment method for upward insulation system fires using thermal analysis tests and large eddy simulations (using the Fire Dynamics Simulator (FDS) software). Firstly, the pyrolysis and combustion characteristics of Extruded polystyrene board (XPS panel), such as ignition temperature, combustion heat, limiting oxygen index, thermogravimetric analysis and thermal radiation analysis were studied experimentally. Based on these experimental data, large eddy simulation was then applied to reconstruct insulation system fires. The results show that upward insulation system fires could be accurately reconstructed by using thermal analysis test and large eddy simulation. The spread of insulation material system fires in the vertical direction is faster than that in the horizontal direction. Moreover, we also find that there is a possibility of flashover in enclosures caused by insulation system fires as the smoke temperature exceeds 600 °C. The simulation methods and experimental results obtained in this paper could provide valuable references for fire evacuation, hazard assessment and fire resistant construction design studies. PMID:27589774

Analysis of the Influence of Construction Insulation Systems on Public Safety in China.

PubMed

Zhang, Guowei; Zhu, Guoqing; Zhao, Guoxiang

2016-08-30

With the Government of China's proposed Energy Efficiency Regulations (GB40411-2007), the implementation of external insulation systems will be mandatory in China. The frequent external insulation system fires cause huge numbers of casualties and extensive property damage and have rapidly become a new hot issue in construction evacuation safety in China. This study attempts to reconstruct an actual fire scene and propose a quantitative risk assessment method for upward insulation system fires using thermal analysis tests and large eddy simulations (using the Fire Dynamics Simulator (FDS) software). Firstly, the pyrolysis and combustion characteristics of Extruded polystyrene board (XPS panel), such as ignition temperature, combustion heat, limiting oxygen index, thermogravimetric analysis and thermal radiation analysis were studied experimentally. Based on these experimental data, large eddy simulation was then applied to reconstruct insulation system fires. The results show that upward insulation system fires could be accurately reconstructed by using thermal analysis test and large eddy simulation. The spread of insulation material system fires in the vertical direction is faster than that in the horizontal direction. Moreover, we also find that there is a possibility of flashover in enclosures caused by insulation system fires as the smoke temperature exceeds 600 °C. The simulation methods and experimental results obtained in this paper could provide valuable references for fire evacuation, hazard assessment and fire resistant construction design studies.

Comparing volume of fluid and level set methods for evaporating liquid-gas flows

NASA Astrophysics Data System (ADS)

Palmore, John; Desjardins, Olivier

2016-11-01

This presentation demonstrates three numerical strategies for simulating liquid-gas flows undergoing evaporation. The practical aim of this work is to choose a framework capable of simulating the combustion of liquid fuels in an internal combustion engine. Each framework is analyzed with respect to its accuracy and computational cost. All simulations are performed using a conservative, finite volume code for simulating reacting, multiphase flows under the low-Mach assumption. The strategies used in this study correspond to different methods for tracking the liquid-gas interface and handling the transport of the discontinuous momentum and vapor mass fractions fields. The first two strategies are based on conservative, geometric volume of fluid schemes using directionally split and un-split advection, respectively. The third strategy is the accurate conservative level set method. For all strategies, special attention is given to ensuring the consistency between the fluxes of mass, momentum, and vapor fractions. The study performs three-dimensional simulations of an isolated droplet of a single component fuel evaporating into air. Evaporation rates and vapor mass fractions are compared to analytical results.

Aeroacoustic directivity via wave-packet analysis of mean or base flows

NASA Astrophysics Data System (ADS)

Edstrand, Adam; Schmid, Peter; Cattafesta, Louis

2017-11-01

Noise pollution is an ever-increasing problem in society, and knowledge of the directivity patterns of the sound radiation is required for prediction and control. Directivity is frequently determined through costly numerical simulations of the flow field combined with an acoustic analogy. We introduce a new computationally efficient method of finding directivity for a given mean or base flow field using wave-packet analysis (Trefethen, PRSA 2005). Wave-packet analysis approximates the eigenvalue spectrum with spectral accuracy by modeling the eigenfunctions as wave packets. With the wave packets determined, we then follow the method of Obrist (JFM, 2009), which uses Lighthill's acoustic analogy to determine the far-field sound radiation and directivity of wave-packet modes. We apply this method to a canonical jet flow (Gudmundsson and Colonius, JFM 2011) and determine the directivity of potentially unstable wave packets. Furthermore, we generalize the method to consider a three-dimensional flow field of a trailing vortex wake. In summary, we approximate the disturbances as wave packets and extract the directivity from the wave-packet approximation in a fraction of the time of standard aeroacoustic solvers. ONR Grant N00014-15-1-2403.

An immersed boundary method for direct and large eddy simulation of stratified flows in complex geometry

NASA Astrophysics Data System (ADS)

Rapaka, Narsimha R.; Sarkar, Sutanu

2016-10-01

A sharp-interface Immersed Boundary Method (IBM) is developed to simulate density-stratified turbulent flows in complex geometry using a Cartesian grid. The basic numerical scheme corresponds to a central second-order finite difference method, third-order Runge-Kutta integration in time for the advective terms and an alternating direction implicit (ADI) scheme for the viscous and diffusive terms. The solver developed here allows for both direct numerical simulation (DNS) and large eddy simulation (LES) approaches. Methods to enhance the mass conservation and numerical stability of the solver to simulate high Reynolds number flows are discussed. Convergence with second-order accuracy is demonstrated in flow past a cylinder. The solver is validated against past laboratory and numerical results in flow past a sphere, and in channel flow with and without stratification. Since topographically generated internal waves are believed to result in a substantial fraction of turbulent mixing in the ocean, we are motivated to examine oscillating tidal flow over a triangular obstacle to assess the ability of this computational model to represent nonlinear internal waves and turbulence. Results in laboratory-scale (order of few meters) simulations show that the wave energy flux, mean flow properties and turbulent kinetic energy agree well with our previous results obtained using a body-fitted grid (BFG). The deviation of IBM results from BFG results is found to increase with increasing nonlinearity in the wave field that is associated with either increasing steepness of the topography relative to the internal wave propagation angle or with the amplitude of the oscillatory forcing. LES is performed on a large scale ridge, of the order of few kilometers in length, that has the same geometrical shape and same non-dimensional values for the governing flow and environmental parameters as the laboratory-scale topography, but significantly larger Reynolds number. A non-linear drag law is utilized in the large-scale application to parameterize turbulent losses due to bottom friction at high Reynolds number. The large scale problem exhibits qualitatively similar behavior to the laboratory scale problem with some differences: slightly larger intensification of the boundary flow and somewhat higher non-dimensional values for the energy fluxed away by the internal wave field. The phasing of wave breaking and turbulence exhibits little difference between small-scale and large-scale obstacles as long as the important non-dimensional parameters are kept the same. We conclude that IBM is a viable approach to the simulation of internal waves and turbulence in high Reynolds number stratified flows over topography.

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

NASA Astrophysics Data System (ADS)

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

2013-03-01

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

Progress Towards a Cartesian Cut-Cell Method for Viscous Compressible Flow

NASA Technical Reports Server (NTRS)

Berger, Marsha; Aftosmis, Michael J.

2011-01-01

The proposed paper reports advances in developing a method for high Reynolds number compressible viscous flow simulations using a Cartesian cut-cell method with embedded boundaries. This preliminary work focuses on accuracy of the discretization near solid wall boundaries. A model problem is used to investigate the accuracy of various difference stencils for second derivatives and to guide development of the discretization of the viscous terms in the Navier-Stokes equations. Near walls, quadratic reconstruction in the wall-normal direction is used to mitigate mesh irregularity and yields smooth skin friction distributions along the body. Multigrid performance is demonstrated using second-order coarse grid operators combined with second-order restriction and prolongation operators. Preliminary verification and validation for the method is demonstrated using flat-plate and airfoil examples at compressible Mach numbers. Simulations of flow on laminar and turbulent flat plates show skin friction and velocity profiles compared with those from boundary-layer theory. Airfoil simulations are performed at laminar and turbulent Reynolds numbers with results compared to both other simulations and experimental data

Simulations of Spray Reacting Flows in a Single Element LDI Injector With and Without Invoking an Eulerian Scalar PDF Method

NASA Technical Reports Server (NTRS)

Shih, Tsan-Hsing; Liu, Nan-Suey

2012-01-01

This paper presents the numerical simulations of the Jet-A spray reacting flow in a single element lean direct injection (LDI) injector by using the National Combustion Code (NCC) with and without invoking the Eulerian scalar probability density function (PDF) method. The flow field is calculated by using the Reynolds averaged Navier-Stokes equations (RANS and URANS) with nonlinear turbulence models, and when the scalar PDF method is invoked, the energy and compositions or species mass fractions are calculated by solving the equation of an ensemble averaged density-weighted fine-grained probability density function that is referred to here as the averaged probability density function (APDF). A nonlinear model for closing the convection term of the scalar APDF equation is used in the presented simulations and will be briefly described. Detailed comparisons between the results and available experimental data are carried out. Some positive findings of invoking the Eulerian scalar PDF method in both improving the simulation quality and reducing the computing cost are observed.

Simulation and analyses of the aeroassist flight experiment attitude update method

NASA Technical Reports Server (NTRS)

Carpenter, J. R.

1991-01-01

A method which will be used to update the alignment of the Aeroassist Flight Experiment's Inertial Measuring Unit is simulated and analyzed. This method, the Star Line Maneuver, uses measurements from the Space Shuttle Orbiter star trackers along with an extended Kalman filter to estimate a correction to the attitude quaternion maintained by an Inertial Measuring Unit in the Orbiter's payload bay. This quaternion is corrupted by on-orbit bending of the Orbiter payload bay with respect to the Orbiter navigation base, which is incorporated into the payload quaternion when it is initialized via a direct transfer of the Orbiter attitude state. The method of updating this quaternion is examined through verification of baseline cases and Monte Carlo analysis using a simplified simulation, The simulation uses nominal state dynamics and measurement models from the Kalman filter as its real world models, and is programmed on Microvax minicomputer using Matlab, and interactive matrix analysis tool. Results are presented which confirm and augment previous performance studies, thereby enhancing confidence in the Star Line Maneuver design methodology.

A NUMERICAL SIMULATION OF COSMIC RAY MODULATION NEAR THE HELIOPAUSE. II. SOME PHYSICAL INSIGHTS

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

Luo, Xi; Feng, Xueshang; Potgieter, Marius S.

Cosmic ray (CR) transport near the heliopause (HP) is studied using a hybrid transport model, with the parameters constrained by observations from the Voyager 1 spacecraft. We simulate the CR radial flux along different directions in the heliosphere. There is no well-defined thin layer between the solar wind region and the interstellar region along the tail and polar directions of the heliosphere. By analyzing the radial flux curve along the direction of Voyager 2 , together with its trajectory information, the crossing time of the HP by Voyager 2 is predicted to be in 2017.14. We simulate the CR radialmore » flux for different energy values along the direction of Voyager 1 . We find that there is only a modest modulation region of about 10 au wide beyond the HP, so that Voyager 1 observing the Local Interstellar Spectra is justified in numerical modeling. We analyze the heliospheric exit information of pseudo-particles in our stochastic numerical (time-backward) method, conjecturing that they represent the behavior of CR particles, and we find that pseudo-particles that have been traced from the nose region exit in the tail region. This implies that many CR particles diffuse directly from the heliospheric tail region to the nose region near the HP. In addition, when pseudo-particles were traced from the Local Interstellar Medium (LISM), it is found that their exit location (entrance for real particles) from the simulation domain is along the prescribed Interstellar Magnetic Field direction. This indicates that parallel diffusion dominates CR particle transport in the LISM.« less

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

Study on inverse estimation of radiative properties from directional radiances by using statistical RPSO algorithm

NASA Astrophysics Data System (ADS)

Han, Kuk-Il; Kim, Do-Hwi; Choi, Jun-Hyuk; Kim, Tae-Kuk; Shin, Jong-Jin

2016-09-01

Infrared signals are widely used to discriminate objects against the background. Prediction of infrared signal from an object surface is essential in evaluating the detectability of the object. Appropriate and easy method of procurement of the radiative properties such as the surface emissivity, bidirectional reflectivity is important in estimating infrared signals. Direct measurement can be a good choice but a costly and time consuming way of obtaining the radiative properties for surfaces coated with many different newly developed paints. Especially measurement of the bidirectional reflectivity usually expressed by the bidirectional reflectance distribution function (BRDF) is the most costly job. In this paper we are presenting an inverse estimation method of the radiative properties by using the directional radiances from the surface of concern. The inverse estimation method used in this study is the statistical repulsive particle swarm optimization (RPSO) algorithm which uses the randomly picked directional radiance data emitted and reflected from the surface. In this paper, we test the proposed inverse method by considering the radiation from a steel plate surface coated with different paints at a clear sunny day condition. For convenience, the directional radiance data from the steel plate within a spectral band of concern are obtained from the simulation using the commercial software, RadthermIR, instead of the field measurement. A widely used BRDF model called as the Sandford-Robertson(S-R) model is considered and the RPSO process is then used to find the best fitted model parameters for the S-R model. The results obtained from this study show an excellent agreement with the reference property data used for the simulation for directional radiances. The proposed process can be a useful way of obtaining the radiative properties from field measured directional radiance data for surfaces coated with or without various kinds of paints of unknown radiative properties.

A Direction Finding Method with A 3-D Array Based on Aperture Synthesis

NASA Astrophysics Data System (ADS)

Li, Shiwen; Chen, Liangbing; Gao, Zhaozhao; Ma, Wenfeng

2018-01-01

Direction finding for electronic warfare application should provide a wider field of view as possible. But the maximum unambiguous field of view for conventional direction finding methods is a hemisphere. It cannot distinguish the direction of arrival of the signals from the back lobe of the array. In this paper, a full 3-D direction finding method based on aperture synthesis radiometry is proposed. The model of the direction finding system is illustrated, and the fundamentals are presented. The relationship between the outputs of the measurements of a 3-D array and the 3-D power distribution of the point sources can be represented by a 3-D Fourier transform, and then the 3-D power distribution of the point sources can be reconstructed by an inverse 3-D Fourier transform. And in order to display the 3-D power distribution of the point sources conveniently, the whole spherical distribution is represented by two 2-D circular distribution images, one of which is for the upper hemisphere, and the other is for the lower hemisphere. Then a numeric simulation is designed and conducted to demonstrate the feasibility of the method. The results show that the method can estimate the arbitrary direction of arrival of the signals in the 3-D space correctly.

Dynamic Power-Saving Method for Wi-Fi Direct Based IoT Networks Considering Variable-Bit-Rate Video Traffic.

PubMed

Jin, Meihua; Jung, Ji-Young; Lee, Jung-Ryun

2016-10-12

With the arrival of the era of Internet of Things (IoT), Wi-Fi Direct is becoming an emerging wireless technology that allows one to communicate through a direct connection between the mobile devices anytime, anywhere. In Wi-Fi Direct-based IoT networks, all devices are categorized by group of owner (GO) and client. Since portability is emphasized in Wi-Fi Direct devices, it is essential to control the energy consumption of a device very efficiently. In order to avoid unnecessary power consumed by GO, Wi-Fi Direct standard defines two power-saving methods: Opportunistic and Notice of Absence (NoA) power-saving methods. In this paper, we suggest an algorithm to enhance the energy efficiency of Wi-Fi Direct power-saving, considering the characteristics of multimedia video traffic. Proposed algorithm utilizes the statistical distribution for the size of video frames and adjusts the lengths of awake intervals in a beacon interval dynamically. In addition, considering the inter-dependency among video frames, the proposed algorithm ensures that a video frame having high priority is transmitted with higher probability than other frames having low priority. Simulation results show that the proposed method outperforms the traditional NoA method in terms of average delay and energy efficiency.

Dynamic Power-Saving Method for Wi-Fi Direct Based IoT Networks Considering Variable-Bit-Rate Video Traffic

PubMed Central

Jin, Meihua; Jung, Ji-Young; Lee, Jung-Ryun

2016-01-01

With the arrival of the era of Internet of Things (IoT), Wi-Fi Direct is becoming an emerging wireless technology that allows one to communicate through a direct connection between the mobile devices anytime, anywhere. In Wi-Fi Direct-based IoT networks, all devices are categorized by group of owner (GO) and client. Since portability is emphasized in Wi-Fi Direct devices, it is essential to control the energy consumption of a device very efficiently. In order to avoid unnecessary power consumed by GO, Wi-Fi Direct standard defines two power-saving methods: Opportunistic and Notice of Absence (NoA) power-saving methods. In this paper, we suggest an algorithm to enhance the energy efficiency of Wi-Fi Direct power-saving, considering the characteristics of multimedia video traffic. Proposed algorithm utilizes the statistical distribution for the size of video frames and adjusts the lengths of awake intervals in a beacon interval dynamically. In addition, considering the inter-dependency among video frames, the proposed algorithm ensures that a video frame having high priority is transmitted with higher probability than other frames having low priority. Simulation results show that the proposed method outperforms the traditional NoA method in terms of average delay and energy efficiency. PMID:27754315

Numerical Simulation of Transitional, Hypersonic Flows using a Hybrid Particle-Continuum Method

NASA Astrophysics Data System (ADS)

Verhoff, Ashley Marie

Analysis of hypersonic flows requires consideration of multiscale phenomena due to the range of flight regimes encountered, from rarefied conditions in the upper atmosphere to fully continuum flow at low altitudes. At transitional Knudsen numbers there are likely to be localized regions of strong thermodynamic nonequilibrium effects that invalidate the continuum assumptions of the Navier-Stokes equations. Accurate simulation of these regions, which include shock waves, boundary and shear layers, and low-density wakes, requires a kinetic theory-based approach where no prior assumptions are made regarding the molecular distribution function. Because of the nature of these types of flows, there is much to be gained in terms of both numerical efficiency and physical accuracy by developing hybrid particle-continuum simulation approaches. The focus of the present research effort is the continued development of the Modular Particle-Continuum (MPC) method, where the Navier-Stokes equations are solved numerically using computational fluid dynamics (CFD) techniques in regions of the flow field where continuum assumptions are valid, and the direct simulation Monte Carlo (DSMC) method is used where strong thermodynamic nonequilibrium effects are present. Numerical solutions of transitional, hypersonic flows are thus obtained with increased physical accuracy relative to CFD alone, and improved numerical efficiency is achieved in comparison to DSMC alone because this more computationally expensive method is restricted to those regions of the flow field where it is necessary to maintain physical accuracy. In this dissertation, a comprehensive assessment of the physical accuracy of the MPC method is performed, leading to the implementation of a non-vacuum supersonic outflow boundary condition in particle domains, and more consistent initialization of DSMC simulator particles along hybrid interfaces. The relative errors between MPC and full DSMC results are greatly reduced as a direct result of these improvements. Next, a new parameter for detecting rotational nonequilibrium effects is proposed and shown to offer advantages over other continuum breakdown parameters, achieving further accuracy gains. Lastly, the capabilities of the MPC method are extended to accommodate multiple chemical species in rotational nonequilibrium, each of which is allowed to equilibrate independently, enabling application of the MPC method to more realistic atmospheric flows.

A reconstruction method of intra-ventricular blood flow using color flow ultrasound: a simulation study

NASA Astrophysics Data System (ADS)

Jang, Jaeseong; Ahn, Chi Young; Jeon, Kiwan; Choi, Jung-il; Lee, Changhoon; Seo, Jin Keun

2015-03-01

A reconstruction method is proposed here to quantify the distribution of blood flow velocity fields inside the left ventricle from color Doppler echocardiography measurement. From 3D incompressible Navier- Stokes equation, a 2D incompressible Navier-Stokes equation with a mass source term is derived to utilize the measurable color flow ultrasound data in a plane along with the moving boundary condition. The proposed model reflects out-of-plane blood flows on the imaging plane through the mass source term. For demonstrating a feasibility of the proposed method, we have performed numerical simulations of the forward problem and numerical analysis of the reconstruction method. First, we construct a 3D moving LV region having a specific stroke volume. To obtain synthetic intra-ventricular flows, we performed a numerical simulation of the forward problem of Navier-Stokes equation inside the 3D moving LV, computed 3D intra-ventricular velocity fields as a solution of the forward problem, projected the 3D velocity fields on the imaging plane and took the inner product of the 2D velocity fields on the imaging plane and scanline directional velocity fields for synthetic scanline directional projected velocity at each position. The proposed method utilized the 2D synthetic projected velocity data for reconstructing LV blood flow. By computing the difference between synthetic flow and reconstructed flow fields, we obtained the averaged point-wise errors of 0.06 m/s and 0.02 m/s for u- and v-components, respectively.

Method and apparatus for simulating atomospheric absorption of solar energy due to water vapor and CO.sub.2

DOEpatents

Sopori, Bhushan L.

1995-01-01

A method and apparatus for improving the accuracy of the simulation of sunlight reaching the earth's surface includes a relatively small heated chamber having an optical inlet and an optical outlet, the chamber having a cavity that can be filled with a heated stream of CO.sub.2 and water vapor. A simulated beam comprising infrared and near infrared light can be directed through the chamber cavity containing the CO.sub.2 and water vapor, whereby the spectral characteristics of the beam are altered so that the output beam from the chamber contains wavelength bands that accurately replicate atmospheric absorption of solar energy due to atmospheric CO.sub.2 and moisture.

Method and apparatus for simulating atmospheric absorption of solar energy due to water vapor and CO{sub 2}

DOEpatents

Sopori, B.L.

1995-06-20

A method and apparatus for improving the accuracy of the simulation of sunlight reaching the earth`s surface includes a relatively small heated chamber having an optical inlet and an optical outlet, the chamber having a cavity that can be filled with a heated stream of CO{sub 2} and water vapor. A simulated beam comprising infrared and near infrared light can be directed through the chamber cavity containing the CO{sub 2} and water vapor, whereby the spectral characteristics of the beam are altered so that the output beam from the chamber contains wavelength bands that accurately replicate atmospheric absorption of solar energy due to atmospheric CO{sub 2} and moisture. 8 figs.

Selecting a dynamic simulation modeling method for health care delivery research-part 2: report of the ISPOR Dynamic Simulation Modeling Emerging Good Practices Task Force.

PubMed

Marshall, Deborah A; Burgos-Liz, Lina; IJzerman, Maarten J; Crown, William; Padula, William V; Wong, Peter K; Pasupathy, Kalyan S; Higashi, Mitchell K; Osgood, Nathaniel D

2015-03-01

In a previous report, the ISPOR Task Force on Dynamic Simulation Modeling Applications in Health Care Delivery Research Emerging Good Practices introduced the fundamentals of dynamic simulation modeling and identified the types of health care delivery problems for which dynamic simulation modeling can be used more effectively than other modeling methods. The hierarchical relationship between the health care delivery system, providers, patients, and other stakeholders exhibits a level of complexity that ought to be captured using dynamic simulation modeling methods. As a tool to help researchers decide whether dynamic simulation modeling is an appropriate method for modeling the effects of an intervention on a health care system, we presented the System, Interactions, Multilevel, Understanding, Loops, Agents, Time, Emergence (SIMULATE) checklist consisting of eight elements. This report builds on the previous work, systematically comparing each of the three most commonly used dynamic simulation modeling methods-system dynamics, discrete-event simulation, and agent-based modeling. We review criteria for selecting the most suitable method depending on 1) the purpose-type of problem and research questions being investigated, 2) the object-scope of the model, and 3) the method to model the object to achieve the purpose. Finally, we provide guidance for emerging good practices for dynamic simulation modeling in the health sector, covering all aspects, from the engagement of decision makers in the model design through model maintenance and upkeep. We conclude by providing some recommendations about the application of these methods to add value to informed decision making, with an emphasis on stakeholder engagement, starting with the problem definition. Finally, we identify areas in which further methodological development will likely occur given the growing "volume, velocity and variety" and availability of "big data" to provide empirical evidence and techniques such as machine learning for parameter estimation in dynamic simulation models. Upon reviewing this report in addition to using the SIMULATE checklist, the readers should be able to identify whether dynamic simulation modeling methods are appropriate to address the problem at hand and to recognize the differences of these methods from those of other, more traditional modeling approaches such as Markov models and decision trees. This report provides an overview of these modeling methods and examples of health care system problems in which such methods have been useful. The primary aim of the report was to aid decisions as to whether these simulation methods are appropriate to address specific health systems problems. The report directs readers to other resources for further education on these individual modeling methods for system interventions in the emerging field of health care delivery science and implementation. Copyright © 2015. Published by Elsevier Inc.

The establishment and application of direct coupled electrostatic-structural field model in electrostatically controlled deployable membrane antenna

NASA Astrophysics Data System (ADS)

Gu, Yongzhen; Duan, Baoyan; Du, Jingli

2018-05-01

The electrostatically controlled deployable membrane antenna (ECDMA) is a promising space structure due to its low weight, large aperture and high precision characteristics. However, it is an extreme challenge to describe the coupled field between electrostatic and membrane structure accurately. A direct coupled method is applied to solve the coupled problem in this paper. Firstly, the membrane structure and electrostatic field are uniformly described by energy, considering the coupled problem is an energy conservation phenomenon. Then the direct coupled electrostatic-structural field governing equilibrium equations are obtained by energy variation approach. Numerical results show that the direct coupled method improves the computing efficiency by 36% compared with the traditional indirect coupled method with the same level accuracy. Finally, the prototype has been manufactured and tested and the ECDMA finite element simulations show good agreement with the experiment results as the maximum surface error difference is 6%.

Simulating the directional, spectral and textural properties of a large-scale scene at high resolution using a MODIS BRDF product

NASA Astrophysics Data System (ADS)

Rengarajan, Rajagopalan; Goodenough, Adam A.; Schott, John R.

2016-10-01

Many remote sensing applications rely on simulated scenes to perform complex interaction and sensitivity studies that are not possible with real-world scenes. These applications include the development and validation of new and existing algorithms, understanding of the sensor's performance prior to launch, and trade studies to determine ideal sensor configurations. The accuracy of these applications is dependent on the realism of the modeled scenes and sensors. The Digital Image and Remote Sensing Image Generation (DIRSIG) tool has been used extensively to model the complex spectral and spatial texture variation expected in large city-scale scenes and natural biomes. In the past, material properties that were used to represent targets in the simulated scenes were often assumed to be Lambertian in the absence of hand-measured directional data. However, this assumption presents a limitation for new algorithms that need to recognize the anisotropic behavior of targets. We have developed a new method to model and simulate large-scale high-resolution terrestrial scenes by combining bi-directional reflectance distribution function (BRDF) products from Moderate Resolution Imaging Spectroradiometer (MODIS) data, high spatial resolution data, and hyperspectral data. The high spatial resolution data is used to separate materials and add textural variations to the scene, and the directional hemispherical reflectance from the hyperspectral data is used to adjust the magnitude of the MODIS BRDF. In this method, the shape of the BRDF is preserved since it changes very slowly, but its magnitude is varied based on the high resolution texture and hyperspectral data. In addition to the MODIS derived BRDF, target/class specific BRDF values or functions can also be applied to features of specific interest. The purpose of this paper is to discuss the techniques and the methodology used to model a forest region at a high resolution. The simulated scenes using this method for varying view angles show the expected variations in the reflectance due to the BRDF effects of the Harvard forest. The effectiveness of this technique to simulate real sensor data is evaluated by comparing the simulated data with the Landsat 8 Operational Land Image (OLI) data over the Harvard forest. Regions of interest were selected from the simulated and the real data for different targets and their Top-of-Atmospheric (TOA) radiance were compared. After adjusting for scaling correction due to the difference in atmospheric conditions between the simulated and the real data, the TOA radiance is found to agree within 5 % in the NIR band and 10 % in the visible bands for forest targets under similar illumination conditions. The technique presented in this paper can be extended for other biomes (e.g. desert regions and agricultural regions) by using the appropriate geographic regions. Since the entire scene is constructed in a simulated environment, parameters such as BRDF or its effects can be analyzed for general or target specific algorithm improvements. Also, the modeling and simulation techniques can be used as a baseline for the development and comparison of new sensor designs and to investigate the operational and environmental factors that affects the sensor constellations such as Sentinel and Landsat missions.

Particle Swarm-Based Translation Control for Immersed Tunnel Element in the Hong Kong-Zhuhai-Macao Bridge Project

NASA Astrophysics Data System (ADS)

Li, Jun-jun; Yang, Xiao-jun; Xiao, Ying-jie; Xu, Bo-wei; Wu, Hua-feng

2018-03-01

Immersed tunnel is an important part of the Hong Kong-Zhuhai-Macao Bridge (HZMB) project. In immersed tunnel floating, translation which includes straight and transverse movements is the main working mode. To decide the magnitude and direction of the towing force for each tug, a particle swarm-based translation control method is presented for non-power immersed tunnel element. A sort of linear weighted logarithmic function is exploited to avoid weak subgoals. In simulation, the particle swarm-based control method is evaluated and compared with traditional empirical method in the case of the HZMB project. Simulation results show that the presented method delivers performance improvement in terms of the enhanced surplus towing force.

Electrodynamic multiple-scattering method for the simulation of optical trapping atop periodic metamaterials

NASA Astrophysics Data System (ADS)

Yannopapas, Vassilios; Paspalakis, Emmanuel

2018-07-01

We present a new theoretical tool for simulating optical trapping of nanoparticles in the presence of an arbitrary metamaterial design. The method is based on rigorously solving Maxwell's equations for the metamaterial via a hybrid discrete-dipole approximation/multiple-scattering technique and direct calculation of the optical force exerted on the nanoparticle by means of the Maxwell stress tensor. We apply the method to the case of a spherical polystyrene probe trapped within the optical landscape created by illuminating of a plasmonic metamaterial consisting of periodically arranged tapered metallic nanopyramids. The developed technique is ideally suited for general optomechanical calculations involving metamaterial designs and can compete with purely numerical methods such as finite-difference or finite-element schemes.

Visualization and simulation techniques for surgical simulators using actual patient's data.

PubMed

Radetzky, Arne; Nürnberger, Andreas

2002-11-01

Because of the increasing complexity of surgical interventions research in surgical simulation became more and more important over the last years. However, the simulation of tissue deformation is still a challenging problem, mainly due to the short response times that are required for real-time interaction. The demands to hard and software are even larger if not only the modeled human anatomy is used but the anatomy of actual patients. This is required if the surgical simulator should be used as training medium for expert surgeons rather than students. In this article, suitable visualization and simulation methods for surgical simulation utilizing actual patient's datasets are described. Therefore, the advantages and disadvantages of direct and indirect volume rendering for the visualization are discussed and a neuro-fuzzy system is described, which can be used for the simulation of interactive tissue deformations. The neuro-fuzzy system makes it possible to define the deformation behavior based on a linguistic description of the tissue characteristics or to learn the dynamics by using measured data of real tissue. Furthermore, a simulator for minimally-invasive neurosurgical interventions is presented that utilizes the described visualization and simulation methods. The structure of the simulator is described in detail and the results of a system evaluation by an experienced neurosurgeon--a quantitative comparison between different methods of virtual endoscopy as well as a comparison between real brain images and virtual endoscopies--are given. The evaluation proved that the simulator provides a higher realism of the visualization and simulation then other currently available simulators. Copyright 2002 Elsevier Science B.V.

Methodology of full-core Monte Carlo calculations with leakage parameter evaluations for benchmark critical experiment analysis

NASA Astrophysics Data System (ADS)

Sboev, A. G.; Ilyashenko, A. S.; Vetrova, O. A.

1997-02-01

The method of bucking evaluation, realized in the MOnte Carlo code MCS, is described. This method was applied for calculational analysis of well known light water experiments TRX-1 and TRX-2. The analysis of this comparison shows, that there is no coincidence between Monte Carlo calculations, obtained by different ways: the MCS calculations with given experimental bucklings; the MCS calculations with given bucklings evaluated on base of full core MCS direct simulations; the full core MCNP and MCS direct simulations; the MCNP and MCS calculations, where the results of cell calculations are corrected by the coefficients taking into the account the leakage from the core. Also the buckling values evaluated by full core MCS calculations have differed from experimental ones, especially in the case of TRX-1, when this difference has corresponded to 0.5 percent increase of Keff value.

Controlled Detonation Dynamics in Additively Manufactured High Explosives

NASA Astrophysics Data System (ADS)

Schmalzer, Andrew; Tappan, Bryce; Bowden, Patrick; Manner, Virginia; Clements, Brad; Menikoff, Ralph; Ionita, Axinte; Branch, Brittany; Dattelbaum, Dana; Espy, Michelle; Patterson, Brian; Wu, Ruilian; Mueller, Alexander

2017-06-01

The effect of structure in explosives has long been a subject of interest to explosives engineers and scientists. Through structure, detonation dynamics in explosives can be manipulated, introducing a new level of safety and directed performance into these previously difficult to control materials. New advances in additive manufacturing (AM) allow the deliberate introduction of exact internal structures at dimensions approaching the mesoscale of these energetic materials. We show through simulation and experiment that this structure can be used to control detonation behavior by manipulating complex shockwave interactions. We use high-speed video and shorting mag-wires to determine the detonation velocity in AM generated explosive structures, demonstrating, for the first time, a method of controlling the directional propagation of reactive flow through the controlled introduction of structure within a high explosive. With ongoing improvement in the AM methods available coupled with guidance through modeling and simulations, more complex interactions are being explored. LANL LDRD Office.

Radiation Modeling with Direct Simulation Monte Carlo

NASA Technical Reports Server (NTRS)

Carlson, Ann B.; Hassan, H. A.

1991-01-01

Improvements in the modeling of radiation in low density shock waves with direct simulation Monte Carlo (DSMC) are the subject of this study. A new scheme to determine the relaxation collision numbers for excitation of electronic states is proposed. This scheme attempts to move the DSMC programs toward a more detailed modeling of the physics and more reliance on available rate data. The new method is compared with the current modeling technique and both techniques are compared with available experimental data. The differences in the results are evaluated. The test case is based on experimental measurements from the AVCO-Everett Research Laboratory electric arc-driven shock tube of a normal shock wave in air at 10 km/s and .1 Torr. The new method agrees with the available data as well as the results from the earlier scheme and is more easily extrapolated to di erent ow conditions.

Fast calculation of the line-spread-function by transversal directions decoupling

NASA Astrophysics Data System (ADS)

Parravicini, Jacopo; Tartara, Luca; Hasani, Elton; Tomaselli, Alessandra

2016-07-01

We propose a simplified method to calculate the optical spread function of a paradigmatic system constituted by a pupil-lens with a line-shaped illumination (‘line-spread-function’). Our approach is based on decoupling the two transversal directions of the beam and treating the propagation by means of the Fourier optics formalism. This requires simpler calculations with respect to the more usual Bessel-function-based method. The model is discussed and compared with standard calculation methods by carrying out computer simulations. The proposed approach is found to be much faster than the Bessel-function-based one (CPU time ≲ 5% of the standard method), while the results of the two methods present a very good mutual agreement.

Integrating Mobile Phones into Science Teaching to Help Students Develop a Procedure to Evaluate the Corrosion Rate of Iron in Simulated Seawater

ERIC Educational Resources Information Center

Moraes, Edgar P.; Confessor, Mario R.; Gasparotto, Luiz H. S.

2015-01-01

This article proposes an indirect method to evaluate the corrosion rate of iron nail in simulated seawater. The official procedure is based on the direct measurement of the specimen's weight loss over time; however, a highly precise scale is required and such equipment may not be easily available. On the other hand, mobile phones equipped with…

Artificial acoustic stiffness reduction in fully compressible, direct numerical simulation of combustion

NASA Astrophysics Data System (ADS)

Wang, Yi; Trouvé, Arnaud

2004-09-01

A pseudo-compressibility method is proposed to modify the acoustic time step restriction found in fully compressible, explicit flow solvers. The method manipulates terms in the governing equations of order Ma2, where Ma is a characteristic flow Mach number. A decrease in the speed of acoustic waves is obtained by adding an extra term in the balance equation for total energy. This term is proportional to flow dilatation and uses a decomposition of the dilatational field into an acoustic component and a component due to heat transfer. The present method is a variation of the pressure gradient scaling (PGS) method proposed in Ramshaw et al (1985 Pressure gradient scaling method for fluid flow with nearly uniform pressure J. Comput. Phys. 58 361-76). It achieves gains in computational efficiencies similar to PGS: at the cost of a slightly more involved right-hand-side computation, the numerical time step increases by a full order of magnitude. It also features the added benefit of preserving the hydrodynamic pressure field. The original and modified PGS methods are implemented into a parallel direct numerical simulation solver developed for applications to turbulent reacting flows with detailed chemical kinetics. The performance of the pseudo-compressibility methods is illustrated in a series of test problems ranging from isothermal sound propagation to laminar premixed flame problems.

Understanding GPU Power. A Survey of Profiling, Modeling, and Simulation Methods

DOE PAGES

Bridges, Robert A.; Imam, Neena; Mintz, Tiffany M.

2016-09-01

Modern graphics processing units (GPUs) have complex architectures that admit exceptional performance and energy efficiency for high throughput applications.Though GPUs consume large amounts of power, their use for high throughput applications facilitate state-of-the-art energy efficiency and performance. Consequently, continued development relies on understanding their power consumption. Our work is a survey of GPU power modeling and profiling methods with increased detail on noteworthy efforts. Moreover, as direct measurement of GPU power is necessary for model evaluation and parameter initiation, internal and external power sensors are discussed. Hardware counters, which are low-level tallies of hardware events, share strong correlation to powermore » use and performance. Statistical correlation between power and performance counters has yielded worthwhile GPU power models, yet the complexity inherent to GPU architectures presents new hurdles for power modeling. Developments and challenges of counter-based GPU power modeling is discussed. Often building on the counter-based models, research efforts for GPU power simulation, which make power predictions from input code and hardware knowledge, provide opportunities for optimization in programming or architectural design. Noteworthy strides in power simulations for GPUs are included along with their performance or functional simulator counterparts when appropriate. Lastly, possible directions for future research are discussed.« less

Understanding GPU Power. A Survey of Profiling, Modeling, and Simulation Methods

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

Bridges, Robert A.; Imam, Neena; Mintz, Tiffany M.

Modern graphics processing units (GPUs) have complex architectures that admit exceptional performance and energy efficiency for high throughput applications.Though GPUs consume large amounts of power, their use for high throughput applications facilitate state-of-the-art energy efficiency and performance. Consequently, continued development relies on understanding their power consumption. Our work is a survey of GPU power modeling and profiling methods with increased detail on noteworthy efforts. Moreover, as direct measurement of GPU power is necessary for model evaluation and parameter initiation, internal and external power sensors are discussed. Hardware counters, which are low-level tallies of hardware events, share strong correlation to powermore » use and performance. Statistical correlation between power and performance counters has yielded worthwhile GPU power models, yet the complexity inherent to GPU architectures presents new hurdles for power modeling. Developments and challenges of counter-based GPU power modeling is discussed. Often building on the counter-based models, research efforts for GPU power simulation, which make power predictions from input code and hardware knowledge, provide opportunities for optimization in programming or architectural design. Noteworthy strides in power simulations for GPUs are included along with their performance or functional simulator counterparts when appropriate. Lastly, possible directions for future research are discussed.« less

Hyperbolic Prismatic Grid Generation and Solution of Euler Equations on Prismatic Grids

NASA Technical Reports Server (NTRS)

Pandya, S. A.; Chattot, JJ; Hafez, M. M.; Kutler, Paul (Technical Monitor)

1994-01-01

A hyperbolic grid generation method is used to generate prismatic grids and an approach using prismatic grids to solve the Euler equations is presented. The theory of the stability and feasibility of the hyperbolic grid generation method is presented. The hyperbolic grid generation method of Steger et al for structured grids is applied to a three dimensional triangularized surface definition to generate a grid that is unstructured on each successive layer. The grid, however, retains structure in the body-normal direction and has a computational cell shaped like a triangular prism. In order to take advantage of the structure in the normal direction, a finite-volume scheme that treats the unknowns along the normal direction implicitly is introduced and the flow over a sphere is simulated.

Large Eddy Simulation of Transitional Flow in an Idealized Stenotic Blood Vessel: Evaluation of Subgrid Scale Models

PubMed Central

Pal, Abhro; Anupindi, Kameswararao; Delorme, Yann; Ghaisas, Niranjan; Shetty, Dinesh A.; Frankel, Steven H.

2014-01-01

In the present study, we performed large eddy simulation (LES) of axisymmetric, and 75% stenosed, eccentric arterial models with steady inflow conditions at a Reynolds number of 1000. The results obtained are compared with the direct numerical simulation (DNS) data (Varghese et al., 2007, “Direct Numerical Simulation of Stenotic Flows. Part 1. Steady Flow,” J. Fluid Mech., 582, pp. 253–280). An inhouse code (WenoHemo) employing high-order numerical methods for spatial and temporal terms, along with a 2nd order accurate ghost point immersed boundary method (IBM) (Mark, and Vanwachem, 2008, “Derivation and Validation of a Novel Implicit Second-Order Accurate Immersed Boundary Method,” J. Comput. Phys., 227(13), pp. 6660–6680) for enforcing boundary conditions on curved geometries is used for simulations. Three subgrid scale (SGS) models, namely, the classical Smagorinsky model (Smagorinsky, 1963, “General Circulation Experiments With the Primitive Equations,” Mon. Weather Rev., 91(10), pp. 99–164), recently developed Vreman model (Vreman, 2004, “An Eddy-Viscosity Subgrid-Scale Model for Turbulent Shear Flow: Algebraic Theory and Applications,” Phys. Fluids, 16(10), pp. 3670–3681), and the Sigma model (Nicoud et al., 2011, “Using Singular Values to Build a Subgrid-Scale Model for Large Eddy Simulations,” Phys. Fluids, 23(8), 085106) are evaluated in the present study. Evaluation of SGS models suggests that the classical constant coefficient Smagorinsky model gives best agreement with the DNS data, whereas the Vreman and Sigma models predict an early transition to turbulence in the poststenotic region. Supplementary simulations are performed using Open source field operation and manipulation (OpenFOAM) (“OpenFOAM,” http://www.openfoam.org/) solver and the results are inline with those obtained with WenoHemo. PMID:24801556

High-Fidelity Dynamic Modeling of Spacecraft in the Continuum--Rarefied Transition Regime

NASA Astrophysics Data System (ADS)

Turansky, Craig P.

The state of the art of spacecraft rarefied aerodynamics seldom accounts for detailed rigid-body dynamics. In part because of computational constraints, simpler models based upon the ballistic and drag coefficients are employed. Of particular interest is the continuum-rarefied transition regime of Earth's thermosphere where gas dynamic simulation is difficult yet wherein many spacecraft operate. The feasibility of increasing the fidelity of modeling spacecraft dynamics is explored by coupling rarefied aerodynamics with rigid-body dynamics modeling similar to that traditionally used for aircraft in atmospheric flight. Presented is a framework of analysis and guiding principles which capitalize on the availability of increasing computational methods and resources. Aerodynamic force inputs for modeling spacecraft in two dimensions in a rarefied flow are provided by analytical equations in the free-molecular regime, and the direct simulation Monte Carlo method in the transition regime. The application of the direct simulation Monte Carlo method to this class of problems is examined in detail with a new code specifically designed for engineering-level rarefied aerodynamic analysis. Time-accurate simulations of two distinct geometries in low thermospheric flight and atmospheric entry are performed, demonstrating non-linear dynamics that cannot be predicted using simpler approaches. The results of this straightforward approach to the aero-orbital coupled-field problem highlight the possibilities for future improvements in drag prediction, control system design, and atmospheric science. Furthermore, a number of challenges for future work are identified in the hope of stimulating the development of a new subfield of spacecraft dynamics.

Calculation of dose distribution in compressible breast tissues using finite element modeling, Monte Carlo simulation and thermoluminescence dosimeters

NASA Astrophysics Data System (ADS)

Mohammadyari, Parvin; Faghihi, Reza; Mosleh-Shirazi, Mohammad Amin; Lotfi, Mehrzad; Rahim Hematiyan, Mohammad; Koontz, Craig; Meigooni, Ali S.

2015-12-01

Compression is a technique to immobilize the target or improve the dose distribution within the treatment volume during different irradiation techniques such as AccuBoost® brachytherapy. However, there is no systematic method for determination of dose distribution for uncompressed tissue after irradiation under compression. In this study, the mechanical behavior of breast tissue between compressed and uncompressed states was investigated. With that, a novel method was developed to determine the dose distribution in uncompressed tissue after irradiation of compressed breast tissue. Dosimetry was performed using two different methods, namely, Monte Carlo simulations using the MCNP5 code and measurements using thermoluminescent dosimeters (TLD). The displacement of the breast elements was simulated using a finite element model and calculated using ABAQUS software. From these results, the 3D dose distribution in uncompressed tissue was determined. The geometry of the model was constructed from magnetic resonance images of six different women volunteers. The mechanical properties were modeled by using the Mooney-Rivlin hyperelastic material model. Experimental dosimetry was performed by placing the TLD chips into the polyvinyl alcohol breast equivalent phantom. The results determined that the nodal displacements, due to the gravitational force and the 60 Newton compression forces (with 43% contraction in the loading direction and 37% expansion in the orthogonal direction) were determined. Finally, a comparison of the experimental data and the simulated data showed agreement within 11.5%  ±  5.9%.

Calculation of dose distribution in compressible breast tissues using finite element modeling, Monte Carlo simulation and thermoluminescence dosimeters.

PubMed

Mohammadyari, Parvin; Faghihi, Reza; Mosleh-Shirazi, Mohammad Amin; Lotfi, Mehrzad; Hematiyan, Mohammad Rahim; Koontz, Craig; Meigooni, Ali S

2015-12-07

Compression is a technique to immobilize the target or improve the dose distribution within the treatment volume during different irradiation techniques such as AccuBoost(®) brachytherapy. However, there is no systematic method for determination of dose distribution for uncompressed tissue after irradiation under compression. In this study, the mechanical behavior of breast tissue between compressed and uncompressed states was investigated. With that, a novel method was developed to determine the dose distribution in uncompressed tissue after irradiation of compressed breast tissue. Dosimetry was performed using two different methods, namely, Monte Carlo simulations using the MCNP5 code and measurements using thermoluminescent dosimeters (TLD). The displacement of the breast elements was simulated using a finite element model and calculated using ABAQUS software. From these results, the 3D dose distribution in uncompressed tissue was determined. The geometry of the model was constructed from magnetic resonance images of six different women volunteers. The mechanical properties were modeled by using the Mooney-Rivlin hyperelastic material model. Experimental dosimetry was performed by placing the TLD chips into the polyvinyl alcohol breast equivalent phantom. The results determined that the nodal displacements, due to the gravitational force and the 60 Newton compression forces (with 43% contraction in the loading direction and 37% expansion in the orthogonal direction) were determined. Finally, a comparison of the experimental data and the simulated data showed agreement within 11.5%  ±  5.9%.

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

NASA Technical Reports Server (NTRS)

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

1990-01-01

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

A manifold learning approach to data-driven computational materials and processes

NASA Astrophysics Data System (ADS)

Ibañez, Ruben; Abisset-Chavanne, Emmanuelle; Aguado, Jose Vicente; Gonzalez, David; Cueto, Elias; Duval, Jean Louis; Chinesta, Francisco

2017-10-01

Standard simulation in classical mechanics is based on the use of two very different types of equations. The first one, of axiomatic character, is related to balance laws (momentum, mass, energy, …), whereas the second one consists of models that scientists have extracted from collected, natural or synthetic data. In this work we propose a new method, able to directly link data to computers in order to perform numerical simulations. These simulations will employ universal laws while minimizing the need of explicit, often phenomenological, models. They are based on manifold learning methodologies.

A Novel Actuator for Simulation of Epidural Anesthesia and Other Needle Insertion Procedures

PubMed Central

Magill, John C.; Byl, Marten F.; Hinds, Michael F.; Agassounon, William; Pratt, Stephen D.; Hess, Philip E.

2010-01-01

Introduction When navigating a needle from skin to epidural space, a skilled clinician maintains a mental model of the anatomy and uses the various forms of haptic and visual feedback to track the location of the needle tip. Simulating the procedure requires an actuator that can produce the feel of tissue layers even as the needle direction changes from the ideal path. Methods A new actuator and algorithm architecture simulate forces associated with passing a needle through varying tissue layers. The actuator uses a set of cables to suspend a needle holder. The cables are wound onto spools controlled by brushless motors. An electromagnetic tracker is used to monitor the position of the needle tip. Results Novice and expert clinicians simulated epidural insertion with the simulator. Preliminary depth-time curves show that the user responds to changes in tissue properties as the needle is advanced. Some discrepancy in clinician response indicates that the feel of the simulator is sensitive to technique, thus perfect tissue property simulation has not been achieved. Conclusions The new simulator is able to approximately reproduce properties of complex multilayer tissue structures, including fine-scale texture. Methods for improving fidelity of the simulation are identified. PMID:20651481

A Comparison of Trajectory Optimization Methods for the Impulsive Minimum Fuel Rendezvous Problem

NASA Technical Reports Server (NTRS)

Hughes, Steven P.; Mailhe, Laurie M.; Guzman, Jose J.

2002-01-01

In this paper we present a comparison of optimization approaches to the minimum fuel rendezvous problem. Both indirect and direct methods are compared for a variety of test cases. The indirect approach is based on primer vector theory. The direct approaches are implemented numerically and include Sequential Quadratic Programming (SQP), Quasi-Newton, Simplex, Genetic Algorithms, and Simulated Annealing. Each method is applied to a variety of test cases including, circular to circular coplanar orbits, LEO to GEO, and orbit phasing in highly elliptic orbits. We also compare different constrained optimization routines on complex orbit rendezvous problems with complicated, highly nonlinear constraints.

Direct Methods for Predicting Movement Biomechanics Based Upon Optimal Control Theory with Implementation in OpenSim.

PubMed

Porsa, Sina; Lin, Yi-Chung; Pandy, Marcus G

2016-08-01

The aim of this study was to compare the computational performances of two direct methods for solving large-scale, nonlinear, optimal control problems in human movement. Direct shooting and direct collocation were implemented on an 8-segment, 48-muscle model of the body (24 muscles on each side) to compute the optimal control solution for maximum-height jumping. Both algorithms were executed on a freely-available musculoskeletal modeling platform called OpenSim. Direct collocation converged to essentially the same optimal solution up to 249 times faster than direct shooting when the same initial guess was assumed (3.4 h of CPU time for direct collocation vs. 35.3 days for direct shooting). The model predictions were in good agreement with the time histories of joint angles, ground reaction forces and muscle activation patterns measured for subjects jumping to their maximum achievable heights. Both methods converged to essentially the same solution when started from the same initial guess, but computation time was sensitive to the initial guess assumed. Direct collocation demonstrates exceptional computational performance and is well suited to performing predictive simulations of movement using large-scale musculoskeletal models.

In silico simulation of liver crack detection using ultrasonic shear wave imaging.

PubMed

Nie, Erwei; Yu, Jiao; Dutta, Debaditya; Zhu, Yanying

2018-05-16

Liver trauma is an important source of morbidity and mortality worldwide. A timely detection and precise evaluation of traumatic liver injury and the bleeding site is necessary. There is a need to develop better imaging modalities of hepatic injuries to increase the sensitivity of ultrasonic imaging techniques for sites of hemorrhage caused by cracks. In this study, we conduct an in silico simulation of liver crack detection and delineation using an ultrasonic shear wave imaging (USWI) based method. We simulate the generation and propagation of the shear wave in a liver tissue medium having a crack using COMSOL. Ultrasound radio frequency (RF) signal synthesis and the two-dimensional speckle tracking algorithm are applied to simulate USWI in a medium with randomly distributed scatterers. Crack detection is performed using the directional filter and the edge detection algorithm rather than the conventional inversion algorithm. Cracks with varied sizes and locations are studied with our method and the crack localization results are compared with the given crack. Our pilot simulation study shows that, by using USWI combined with a directional filter cum edge detection technique, the near-end edge of the crack can be detected in all the three cracks that we studied. The detection errors are within 5%. For a crack of 1.6 mm thickness, little shear wave can pass through it and the far-end edge of the crack cannot be detected. The detected crack lengths using USWI are all slightly shorter than the actual crack length. The robustness of our method in detecting a straight crack, a curved crack and a subtle crack of 0.5 mm thickness is demonstrated. In this paper, we simulate the use of a USWI based method for the detection and delineation of the crack in liver. The in silico simulation helps to improve understanding and interpretation of USWI measurements in a physical scattered liver medium with a crack. This pilot study provides a basis for improved insights in future crack detection studies in a tissue phantom or liver.

The SENSEI Generic In Situ Interface

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

Ayachit, Utkarsh; Whitlock, Brad; Wolf, Matthew

The SENSEI generic in situ interface is an API that promotes code portability and reusability. From the simulation view, a developer can instrument their code with the SENSEI API and then make make use of any number of in situ infrastructures. From the method view, a developer can write an in situ method using the SENSEI API, then expect it to run in any number of in situ infrastructures, or be invoked directly from a simulation code, with little or no modification. This paper presents the design principles underlying the SENSEI generic interface, along with some simplified coding examples.

An Information Transmission Measure for the Analysis of Effective Connectivity among Cortical Neurons

PubMed Central

Law, Andrew J.; Sharma, Gaurav; Schieber, Marc H.

2014-01-01

We present a methodology for detecting effective connections between simultaneously recorded neurons using an information transmission measure to identify the presence and direction of information flow from one neuron to another. Using simulated and experimentally-measured data, we evaluate the performance of our proposed method and compare it to the traditional transfer entropy approach. In simulations, our measure of information transmission outperforms transfer entropy in identifying the effective connectivity structure of a neuron ensemble. For experimentally recorded data, where ground truth is unavailable, the proposed method also yields a more plausible connectivity structure than transfer entropy. PMID:21096617

LES, DNS and RANS for the analysis of high-speed turbulent reacting flows

NASA Technical Reports Server (NTRS)

Adumitroaie, V.; Colucci, P. J.; Taulbee, D. B.; Givi, P.

1995-01-01

The purpose of this research is to continue our efforts in advancing the state of knowledge in large eddy simulation (LES), direct numerical simulation (DNS), and Reynolds averaged Navier Stokes (RANS) methods for the computational analysis of high-speed reacting turbulent flows. In the second phase of this work, covering the period 1 Aug. 1994 - 31 Jul. 1995, we have focused our efforts on two programs: (1) developments of explicit algebraic moment closures for statistical descriptions of compressible reacting flows and (2) development of Monte Carlo numerical methods for LES of chemically reacting flows.

Large Scale Turbulent Structures in Supersonic Jets

NASA Technical Reports Server (NTRS)

Rao, Ram Mohan; Lundgren, Thomas S.

1997-01-01

Jet noise is a major concern in the design of commercial aircraft. Studies by various researchers suggest that aerodynamic noise is a major contributor to jet noise. Some of these studies indicate that most of the aerodynamic jet noise due to turbulent mixing occurs when there is a rapid variation in turbulent structure, i.e. rapidly growing or decaying vortices. The objective of this research was to simulate a compressible round jet to study the non-linear evolution of vortices and the resulting acoustic radiations. In particular, to understand the effect of turbulence structure on the noise. An ideal technique to study this problem is Direct Numerical Simulations(DNS), because it provides precise control on the initial and boundary conditions that lead to the turbulent structures studied. It also provides complete 3-dimensional time dependent data. Since the dynamics of a temporally evolving jet are not greatly different from those, of a spatially evolving jet, a temporal jet problem was solved, using periodicity ill the direction of the jet axis. This enables the application of Fourier spectral methods in the streamwise direction. Physically this means that turbulent structures in the jet are repeated in successive downstream cells instead of being gradually modified downstream into a jet plume. The DNS jet simulation helps us understand the various turbulent scales and mechanisms of turbulence generation in the evolution of a compressible round jet. These accurate flow solutions will be used in future research to estimate near-field acoustic radiation by computing the total outward flux across a surface and determine how it is related to the evolution of the turbulent solutions. Furthermore, these simulations allow us to investigate the sensitivity of acoustic radiations to inlet/boundary conditions, with possible application to active noise suppression. In addition, the data generated can be used to compute various turbulence quantities such as mean velocities, turbulent stresses, etc. which will aid in turbulence modeling. This report will be presented in two chapters. The first chapter describes some work on the linear stability of a supersonic round jet and the implications of this for the jet noise problem. The second chapter is an extensive discussion of numerical work using the spectral method which we use to solve the compressible Navier-Stokes equations to study turbulent jet flows. The method uses Fourier expansions in the azimuthal and streamwise direction and a 1-D B-spline basis representation in the radial direction. The B-spline basis is locally supported and this ensures block diagonal matrix equations which can be solved in O(N) steps. This is a modification of a boundary layer code developed by Robert Moser. A very accurate highly resolved Direct Numerical Simulation (DNS) of a turbulent jet flow is produced.

Motion direction estimation based on active RFID with changing environment

NASA Astrophysics Data System (ADS)

Jie, Wu; Minghua, Zhu; Wei, He

2018-05-01

The gate system is used to estimate the direction of RFID tags carriers when they are going through the gate. Normally, it is difficult to achieve and keep a high accuracy in estimating motion direction of RFID tags because the received signal strength of tag changes sharply according to the changing electromagnetic environment. In this paper, a method of motion direction estimation for RFID tags is presented. To improve estimation accuracy, the machine leaning algorithm is used to get the fitting function of the received data by readers which are deployed inside and outside gate respectively. Then the fitted data are sampled to get the standard vector. We compare the stand vector with template vectors to get the motion direction estimation result. Then the corresponding template vector is updated according to the surrounding environment. We conducted the simulation and implement of the proposed method and the result shows that the proposed method in this work can improve and keep a high accuracy under the condition of the constantly changing environment.

High Resolution Wind Direction and Speed Information for Support of Fire Operations

Treesearch

B.W. Butler; J.M. Forthofer; M.A. Finney; L.S. Bradshaw; R. Stratton

2006-01-01

Computational Fluid Dynamics (CFD) technology has been used to model wind speed and direction in mountainous terrain at a relatively high resolution compared to other readily available technologies. The process termed “gridded wind” is not a forecast, but rather represents a method for calculating the influence of terrain on general wind flows. Gridded wind simulations...

Estimation of phase derivatives using discrete chirp-Fourier-transform-based method.

PubMed

Gorthi, Sai Siva; Rastogi, Pramod

2009-08-15

Estimation of phase derivatives is an important task in many interferometric measurements in optical metrology. This Letter introduces a method based on discrete chirp-Fourier transform for accurate and direct estimation of phase derivatives, even in the presence of noise. The method is introduced in the context of the analysis of reconstructed interference fields in digital holographic interferometry. We present simulation and experimental results demonstrating the utility of the proposed method.

Jamming effect analysis of infrared reticle seeker for directed infrared countermeasures

NASA Astrophysics Data System (ADS)

Bae, Tae-Wuk; Kim, Byoung-Ik; Kim, Young-Choon; Ahn, Sang-Ho

2012-09-01

In directed infrared countermeasures (DIRCM), the purpose of jamming toward missiles is making missiles miss the target (aircraft of our forces) in the field of view. Since the DIRCM system directly emits the pulsing flashes of infrared (IR) energy to missiles, it is more effective than present flare method emitting IR source to omni-direction. In this paper, we implemented a reticle seeker simulation tool using MATLAB-SIMULINK, in order to analyze jamming effect of spin-scan and con-scan reticle missile seeker used widely in the world, though it was developed early. Because the jammer signal has influence on the missile guidance system using its variable frequency, it is very important technique among military defense systems protecting our forces from missiles of enemy. Simulation results show that jamming effect is greatly influenced according to frequency, phase and intensity of jammer signal. Especially, jammer frequency has the largest influence on jamming effect. Through our reticle seeker simulation tool, we can confirm that jamming effect toward missiles is significantly increased when jammer frequency is similar to reticle frequency. Finally, we evaluated jamming effect according to jammer frequencies, by using correlation coefficient as an evaluation criterion of jamming performance in two reticle missile seekers.

Simulating Soil Organic Carbon Stock Changes in Agro-ecosystems using CQESTR, DayCent, and IPCC Tier 1 Methods

USDA-ARS?s Scientific Manuscript database

Models are often used to quantify how land use change and management impact soil organic carbon (SOC) stocks because it is often not feasible to use direct measuring methods. Because models are simplifications of reality, it is essential to compare model outputs with measured values to evaluate mode...

Developing a Theory of Digitally-Enabled Trial-Based Problem Solving through Simulation Methods: The Case of Direct-Response Marketing

ERIC Educational Resources Information Center

Clark, Joseph Warren

2012-01-01

In turbulent business environments, change is rapid, continuous, and unpredictable. Turbulence undermines those adaptive problem solving methods that generate solutions by extrapolating from what worked (or did not work) in the past. To cope with this challenge, organizations utilize trial-based problem solving (TBPS) approaches in which they…

Geant4-DNA simulation of DNA damage caused by direct and indirect radiation effects and comparison with biological data.

NASA Astrophysics Data System (ADS)

Villagrasa, Carmen; Meylan, Sylvain; Gonon, Geraldine; Gruel, Gaëtan; Giesen, Ulrich; Bueno, Marta; Rabus, Hans

2017-09-01

In this work we present results obtained in the frame of the BioQuaRT project. The objective of the study was the correlation between the number of radiation-induced double strand breaks (DSB) of the DNA molecule and the probability of detecting nuclear foci after targeted microbeam irradiation of cells with protons and alpha particles of different LET. The former were obtained by simulation with new methods integrated into Geant4-DNA that permit calculating the number of DSB in a DNA target model induced by direct and indirect radiation effects. A particular focus was laid in this work on evaluating the influence of different criteria applied to the simulated results for predicting the formation of a direct SSB. Indeed, these criteria have an important impact on the predicted number of DSB per particle track and its dependence with LET. Among the criteria tested in this work, the case that a direct radiation interaction leads to a strand break if the cumulative energy deposited in the backbone part of one nucleotide exceeds a threshold of 17.5 eV leads to the best agreement with the relative LET dependence of number of radiation induced foci. Further calculations and experimental data are nevertheless needed in order to fix the simulation parameters and to help interpreting the biological experimental data observed by immunofluorescence in terms of the DSB complexity.

Exact Hybrid Particle/Population Simulation of Rule-Based Models of Biochemical Systems

PubMed Central

Stover, Lori J.; Nair, Niketh S.; Faeder, James R.

2014-01-01

Detailed modeling and simulation of biochemical systems is complicated by the problem of combinatorial complexity, an explosion in the number of species and reactions due to myriad protein-protein interactions and post-translational modifications. Rule-based modeling overcomes this problem by representing molecules as structured objects and encoding their interactions as pattern-based rules. This greatly simplifies the process of model specification, avoiding the tedious and error prone task of manually enumerating all species and reactions that can potentially exist in a system. From a simulation perspective, rule-based models can be expanded algorithmically into fully-enumerated reaction networks and simulated using a variety of network-based simulation methods, such as ordinary differential equations or Gillespie's algorithm, provided that the network is not exceedingly large. Alternatively, rule-based models can be simulated directly using particle-based kinetic Monte Carlo methods. This “network-free” approach produces exact stochastic trajectories with a computational cost that is independent of network size. However, memory and run time costs increase with the number of particles, limiting the size of system that can be feasibly simulated. Here, we present a hybrid particle/population simulation method that combines the best attributes of both the network-based and network-free approaches. The method takes as input a rule-based model and a user-specified subset of species to treat as population variables rather than as particles. The model is then transformed by a process of “partial network expansion” into a dynamically equivalent form that can be simulated using a population-adapted network-free simulator. The transformation method has been implemented within the open-source rule-based modeling platform BioNetGen, and resulting hybrid models can be simulated using the particle-based simulator NFsim. Performance tests show that significant memory savings can be achieved using the new approach and a monetary cost analysis provides a practical measure of its utility. PMID:24699269

Exact hybrid particle/population simulation of rule-based models of biochemical systems.

PubMed

Hogg, Justin S; Harris, Leonard A; Stover, Lori J; Nair, Niketh S; Faeder, James R

2014-04-01

Detailed modeling and simulation of biochemical systems is complicated by the problem of combinatorial complexity, an explosion in the number of species and reactions due to myriad protein-protein interactions and post-translational modifications. Rule-based modeling overcomes this problem by representing molecules as structured objects and encoding their interactions as pattern-based rules. This greatly simplifies the process of model specification, avoiding the tedious and error prone task of manually enumerating all species and reactions that can potentially exist in a system. From a simulation perspective, rule-based models can be expanded algorithmically into fully-enumerated reaction networks and simulated using a variety of network-based simulation methods, such as ordinary differential equations or Gillespie's algorithm, provided that the network is not exceedingly large. Alternatively, rule-based models can be simulated directly using particle-based kinetic Monte Carlo methods. This "network-free" approach produces exact stochastic trajectories with a computational cost that is independent of network size. However, memory and run time costs increase with the number of particles, limiting the size of system that can be feasibly simulated. Here, we present a hybrid particle/population simulation method that combines the best attributes of both the network-based and network-free approaches. The method takes as input a rule-based model and a user-specified subset of species to treat as population variables rather than as particles. The model is then transformed by a process of "partial network expansion" into a dynamically equivalent form that can be simulated using a population-adapted network-free simulator. The transformation method has been implemented within the open-source rule-based modeling platform BioNetGen, and resulting hybrid models can be simulated using the particle-based simulator NFsim. Performance tests show that significant memory savings can be achieved using the new approach and a monetary cost analysis provides a practical measure of its utility.

Computer simulation and discussion of high-accuracy laser direction finding in real time

NASA Astrophysics Data System (ADS)

Chen, Wenyi; Chen, Yongzhi

1997-12-01

On condition that CCD is used as the sensor, there are at least five methods that can be used to realize laser's direction finding with high accuracy. They are: image matching method, radiation center method, geometric center method, center of rectangle envelope method and center of maximum run length method. The first three can get the highest accuracy but working in real-time it is too complicated to realize and the cost is very expansive. The other two can also get high accuracy, and it is not difficult to realize working in real time. By using a single-chip microcomputer and an ordinary CCD camera a very simple system can get the position information of a laser beam. The data rate is 50 times per second.

A probabilistic method for constructing wave time-series at inshore locations using model scenarios

USGS Publications Warehouse

Long, Joseph W.; Plant, Nathaniel G.; Dalyander, P. Soupy; Thompson, David M.

2014-01-01

Continuous time-series of wave characteristics (height, period, and direction) are constructed using a base set of model scenarios and simple probabilistic methods. This approach utilizes an archive of computationally intensive, highly spatially resolved numerical wave model output to develop time-series of historical or future wave conditions without performing additional, continuous numerical simulations. The archive of model output contains wave simulations from a set of model scenarios derived from an offshore wave climatology. Time-series of wave height, period, direction, and associated uncertainties are constructed at locations included in the numerical model domain. The confidence limits are derived using statistical variability of oceanographic parameters contained in the wave model scenarios. The method was applied to a region in the northern Gulf of Mexico and assessed using wave observations at 12 m and 30 m water depths. Prediction skill for significant wave height is 0.58 and 0.67 at the 12 m and 30 m locations, respectively, with similar performance for wave period and direction. The skill of this simplified, probabilistic time-series construction method is comparable to existing large-scale, high-fidelity operational wave models but provides higher spatial resolution output at low computational expense. The constructed time-series can be developed to support a variety of applications including climate studies and other situations where a comprehensive survey of wave impacts on the coastal area is of interest.

Spatial correlation of probabilistic earthquake ground motion and loss

USGS Publications Warehouse

Wesson, R.L.; Perkins, D.M.

2001-01-01

Spatial correlation of annual earthquake ground motions and losses can be used to estimate the variance of annual losses to a portfolio of properties exposed to earthquakes A direct method is described for the calculations of the spatial correlation of earthquake ground motions and losses. Calculations for the direct method can be carried out using either numerical quadrature or a discrete, matrix-based approach. Numerical results for this method are compared with those calculated from a simple Monte Carlo simulation. Spatial correlation of ground motion and loss is induced by the systematic attenuation of ground motion with distance from the source, by common site conditions, and by the finite length of fault ruptures. Spatial correlation is also strongly dependent on the partitioning of the variability, given an event, into interevent and intraevent components. Intraevent variability reduces the spatial correlation of losses. Interevent variability increases spatial correlation of losses. The higher the spatial correlation, the larger the variance in losses to a port-folio, and the more likely extreme values become. This result underscores the importance of accurately determining the relative magnitudes of intraevent and interevent variability in ground-motion studies, because of the strong impact in estimating earthquake losses to a portfolio. The direct method offers an alternative to simulation for calculating the variance of losses to a portfolio, which may reduce the amount of calculation required.

Direct Numerical Simulation of Pebble Bed Flows: Database Development and Investigation of Low-Frequency Temporal Instabilities

DOE PAGES

Fick, Lambert H.; Merzari, Elia; Hassan, Yassin A.

2017-02-20

Computational analyses of fluid flow through packed pebble bed domains using the Reynolds-averaged NavierStokes framework have had limited success in the past. Because of a lack of high-fidelity experimental or computational data, optimization of Reynolds-averaged closure models for these geometries has not been extensively developed. In the present study, direct numerical simulation was employed to develop a high-fidelity database that can be used for optimizing Reynolds-averaged closure models for pebble bed flows. A face-centered cubic domain with periodic boundaries was used. Flow was simulated at a Reynolds number of 9308 and cross-verified by using available quasi-DNS data. During the simulations,more » low-frequency instability modes were observed that affected the stationary solution. Furthermore, these instabilities were investigated by using the method of proper orthogonal decomposition, and a correlation was found between the time-dependent asymmetry of the averaged velocity profile data and the behavior of the highest energy eigenmodes.« less

Multi-dimensional high order essentially non-oscillatory finite difference methods in generalized coordinates

NASA Technical Reports Server (NTRS)

Shu, Chi-Wang

1992-01-01

The nonlinear stability of compact schemes for shock calculations is investigated. In recent years compact schemes were used in various numerical simulations including direct numerical simulation of turbulence. However to apply them to problems containing shocks, one has to resolve the problem of spurious numerical oscillation and nonlinear instability. A framework to apply nonlinear limiting to a local mean is introduced. The resulting scheme can be proven total variation (1D) or maximum norm (multi D) stable and produces nice numerical results in the test cases. The result is summarized in the preprint entitled 'Nonlinearly Stable Compact Schemes for Shock Calculations', which was submitted to SIAM Journal on Numerical Analysis. Research was continued on issues related to two and three dimensional essentially non-oscillatory (ENO) schemes. The main research topics include: parallel implementation of ENO schemes on Connection Machines; boundary conditions; shock interaction with hydrogen bubbles, a preparation for the full combustion simulation; and direct numerical simulation of compressible sheared turbulence.

Direct Numerical Simulation of Pebble Bed Flows: Database Development and Investigation of Low-Frequency Temporal Instabilities

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

Fick, Lambert H.; Merzari, Elia; Hassan, Yassin A.

Computational analyses of fluid flow through packed pebble bed domains using the Reynolds-averaged NavierStokes framework have had limited success in the past. Because of a lack of high-fidelity experimental or computational data, optimization of Reynolds-averaged closure models for these geometries has not been extensively developed. In the present study, direct numerical simulation was employed to develop a high-fidelity database that can be used for optimizing Reynolds-averaged closure models for pebble bed flows. A face-centered cubic domain with periodic boundaries was used. Flow was simulated at a Reynolds number of 9308 and cross-verified by using available quasi-DNS data. During the simulations,more » low-frequency instability modes were observed that affected the stationary solution. Furthermore, these instabilities were investigated by using the method of proper orthogonal decomposition, and a correlation was found between the time-dependent asymmetry of the averaged velocity profile data and the behavior of the highest energy eigenmodes.« less

Direct simulation of amphiphilic nanoparticle mediated membrane interactions

NASA Astrophysics Data System (ADS)

Tahir, Mukarram; Alexander-Katz, Alfredo

Membrane fusion is a critical step in the transport of biological cargo through membrane-bound compartments like vesicles. Membrane proteins that alleviate energy barriers for initial stalk formation and eventual rupture of the hemifusion intermediate during fusion generally assist this process. Gold nanoparticles functionalized with a combination of hydrophobic and hydrophilic alkanethiol ligands have recently been shown to induce membrane re-arrangements that are similar to those associated with these fusion proteins. In this work, we utilize molecular dynamics simulation to systematically design nanoparticles that exhibit targeted interactions with membranes. We introduce a method for rapidly parameterizing nanoparticle topology for the MARTINI biomolecular force field to permit long timescale simulation of their interactions with lipid bilayers. We leverage this model to investigate how ligand chemistry governs the nanoparticle's insertion efficacy and the perturbations it generates in the membrane environment. We further demonstrate through unbiased simulations that these nanoparticles can direct the fusion of lipid assemblies such as micelles and vesicles in a manner that mimics the function of biological fusion peptides and SNARE proteins.

A moment projection method for population balance dynamics with a shrinkage term

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

Wu, Shaohua; Yapp, Edward K.Y.; Akroyd, Jethro

A new method of moments for solving the population balance equation is developed and presented. The moment projection method (MPM) is numerically simple and easy to implement and attempts to address the challenge of particle shrinkage due to processes such as oxidation, evaporation or dissolution. It directly solves the moment transport equation for the moments and tracks the number of the smallest particles using the algorithm by Blumstein and Wheeler (1973) . The performance of the new method is measured against the method of moments (MOM) and the hybrid method of moments (HMOM). The results suggest that MPM performs muchmore » better than MOM and HMOM where shrinkage is dominant. The new method predicts mean quantities which are almost as accurate as a high-precision stochastic method calculated using the established direct simulation algorithm (DSA).« less

Direct folding simulation of a long helix in explicit water

NASA Astrophysics Data System (ADS)

Gao, Ya; Lu, Xiaoliang; Duan, Lili; Zhang, Dawei; Mei, Ye; Zhang, John Z. H.

2013-05-01

A recently proposed Polarizable Hydrogen Bond (PHB) method has been employed to simulate the folding of a 53 amino acid helix (PDB ID 2KHK) in explicit water. Under PHB simulation, starting from a fully extended structure, the peptide folds into the native state as confirmed by measured time evolutions of radius of gyration, root mean square deviation (RMSD), and native hydrogen bond. Free energy and cluster analysis show that the folded helix is thermally stable under the PHB model. Comparison of simulation results under, respectively, PHB and standard nonpolarizable force field demonstrates that polarization is critical for stable folding of this long α-helix.

Novel methods for estimating 3D distributions of radioactive isotopes in materials

NASA Astrophysics Data System (ADS)

Iwamoto, Y.; Kataoka, J.; Kishimoto, A.; Nishiyama, T.; Taya, T.; Okochi, H.; Ogata, H.; Yamamoto, S.

2016-09-01

In recent years, various gamma-ray visualization techniques, or gamma cameras, have been proposed. These techniques are extremely effective for identifying "hot spots" or regions where radioactive isotopes are accumulated. Examples of such would be nuclear-disaster-affected areas such as Fukushima or the vicinity of nuclear reactors. However, the images acquired with a gamma camera do not include distance information between radioactive isotopes and the camera, and hence are "degenerated" in the direction of the isotopes. Moreover, depth information in the images is lost when the isotopes are embedded in materials, such as water, sand, and concrete. Here, we propose two methods of obtaining depth information of radioactive isotopes embedded in materials by comparing (1) their spectra and (2) images of incident gamma rays scattered by the materials and direct gamma rays. In the first method, the spectra of radioactive isotopes and the ratios of scattered to direct gamma rays are obtained. We verify experimentally that the ratio increases with increasing depth, as predicted by simulations. Although the method using energy spectra has been studied for a long time, an advantage of our method is the use of low-energy (50-150 keV) photons as scattered gamma rays. In the second method, the spatial extent of images obtained for direct and scattered gamma rays is compared. By performing detailed Monte Carlo simulations using Geant4, we verify that the spatial extent of the position where gamma rays are scattered increases with increasing depth. To demonstrate this, we are developing various gamma cameras to compare low-energy (scattered) gamma-ray images with fully photo-absorbed gamma-ray images. We also demonstrate that the 3D reconstruction of isotopes/hotspots is possible with our proposed methods. These methods have potential applications in the medical fields, and in severe environments such as the nuclear-disaster-affected areas in Fukushima.

Vessel Segmentation and Blood Flow Simulation Using Level-Sets and Embedded Boundary Methods

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

Deschamps, T; Schwartz, P; Trebotich, D

In this article we address the problem of blood flow simulation in realistic vascular objects. The anatomical surfaces are extracted by means of Level-Sets methods that accurately model the complex and varying surfaces of pathological objects such as aneurysms and stenoses. The surfaces obtained are defined at the sub-pixel level where they intersect the Cartesian grid of the image domain. It is therefore straightforward to construct embedded boundary representations of these objects on the same grid, for which recent work has enabled discretization of the Navier-Stokes equations for incompressible fluids. While most classical techniques require construction of a structured meshmore » that approximates the surface in order to extrapolate a 3D finite-element gridding of the whole volume, our method directly simulates the blood-flow inside the extracted surface without losing any complicated details and without building additional grids.« less

Studies on Beam Formation in an Atomic Beam Source

NASA Astrophysics Data System (ADS)

Nass, A.; Stancari, M.; Steffens, E.

2009-08-01

Atomic beam sources (ABS) are widely used workhorses producing polarized atomic beams for polarized gas targets and polarized ion sources. Although they have been used for decades the understanding of the beam formation processes is crude. Models were used more or less successfully to describe the measured intensity and beam parameters. ABS's are also foreseen for future experiments, such as PAX [1]. An increase of intensity at a high polarization would be beneficial. A direct simulation Monte-Carlo method (DSMC) [2] was used to describe the beam formation of a hydrogen or deuterium beam in an ABS. For the first time a simulation of a supersonic gas expansion on a molecular level for this application was performed. Beam profile and Time-of-Flight measurements confirmed the simulation results. Furthermore a new method of beam formation was tested, the Carrier Jet method [3], based on an expanded beam surrounded by an over-expanded carrier jet.

Further studies of methods for reducing community noise around airports. [aircraft noise - aircraft engines

NASA Technical Reports Server (NTRS)

Petersen, R. H.; Barry, D. J.; Kline, D. M.

1975-01-01

A simplified method of analysis was used in which all flights at a 'simulated' airport were assumed to operate from one runway in a single direction. For this simulated airport, contours of noise exposure forecast were obtained and evaluated. A flight schedule of the simulated airport which is representative of the 23 major U. S. airports was used. The effect of banning night-time operations by four-engine, narrow-body aircraft in combination with other noise reduction options was studied. The reductions in noise which would occur of two- and three-engine, narrow-body aircraft equipped with a refanned engine was examined. A detailed comparison of the effects of engine cutback on takeoff versus the effects of retrofitting quiet nacelles for narrow-body aircraft was also examined. A method of presenting the effects of various noise reduction options was treated.

A Partially-Stirred Batch Reactor Model for Under-Ventilated Fire Dynamics

NASA Astrophysics Data System (ADS)

McDermott, Randall; Weinschenk, Craig

2013-11-01

A simple discrete quadrature method is developed for closure of the mean chemical source term in large-eddy simulations (LES) and implemented in the publicly available fire model, Fire Dynamics Simulator (FDS). The method is cast as a partially-stirred batch reactor model for each computational cell. The model has three distinct components: (1) a subgrid mixing environment, (2) a mixing model, and (3) a set of chemical rate laws. The subgrid probability density function (PDF) is described by a linear combination of Dirac delta functions with quadrature weights set to satisfy simple integral constraints for the computational cell. It is shown that under certain limiting assumptions, the present method reduces to the eddy dissipation concept (EDC). The model is used to predict carbon monoxide concentrations in direct numerical simulation (DNS) of a methane slot burner and in LES of an under-ventilated compartment fire.

All-Particle Multiscale Computation of Hypersonic Rarefied Flow

NASA Astrophysics Data System (ADS)

Jun, E.; Burt, J. M.; Boyd, I. D.

2011-05-01

This study examines a new hybrid particle scheme used as an alternative means of multiscale flow simulation. The hybrid particle scheme employs the direct simulation Monte Carlo (DSMC) method in rarefied flow regions and the low diffusion (LD) particle method in continuum flow regions. The numerical procedures of the low diffusion particle method are implemented within an existing DSMC algorithm. The performance of the LD-DSMC approach is assessed by studying Mach 10 nitrogen flow over a sphere with a global Knudsen number of 0.002. The hybrid scheme results show good overall agreement with results from standard DSMC and CFD computation. Subcell procedures are utilized to improve computational efficiency and reduce sensitivity to DSMC cell size in the hybrid scheme. This makes it possible to perform the LD-DSMC simulation on a much coarser mesh that leads to a significant reduction in computation time.

Direction dependence of displacement time for two-fluid electroosmotic flow.

PubMed

Lim, Chun Yee; Lam, Yee Cheong

2012-03-01

Electroosmotic flow that involves one fluid displacing another fluid is commonly encountered in various microfludic applications and experiments, for example, current monitoring technique to determine zeta potential of microchannel. There is experimentally observed anomaly in such flow, namely, the displacement time is flow direction dependent, i.e., it depends if it is a high concentration fluid displacing a low concentration fluid, or vice versa. Thus, this investigation focuses on the displacement flow of two fluids with various concentration differences. The displacement time was determined experimentally with current monitoring method. It is concluded that the time required for a high concentration solution to displace a low concentration solution is smaller than the time required for a low concentration solution to displace a high concentration solution. The percentage displacement time difference increases with increasing concentration difference and independent of the length or width of the channel and the voltage applied. Hitherto, no theoretical analysis or numerical simulation has been conducted to explain this phenomenon. A numerical model based on finite element method was developed to explain the experimental observations. Simulations showed that the velocity profile and ion distribution deviate significantly from a single fluid electroosmotic flow. The distortion of ion distribution near the electrical double layer is responsible for the displacement time difference for the two different flow directions. The trends obtained from simulations agree with the experimental findings.

Direction dependence of displacement time for two-fluid electroosmotic flow

PubMed Central

Lim, Chun Yee; Lam, Yee Cheong

2012-01-01

Electroosmotic flow that involves one fluid displacing another fluid is commonly encountered in various microfludic applications and experiments, for example, current monitoring technique to determine zeta potential of microchannel. There is experimentally observed anomaly in such flow, namely, the displacement time is flow direction dependent, i.e., it depends if it is a high concentration fluid displacing a low concentration fluid, or vice versa. Thus, this investigation focuses on the displacement flow of two fluids with various concentration differences. The displacement time was determined experimentally with current monitoring method. It is concluded that the time required for a high concentration solution to displace a low concentration solution is smaller than the time required for a low concentration solution to displace a high concentration solution. The percentage displacement time difference increases with increasing concentration difference and independent of the length or width of the channel and the voltage applied. Hitherto, no theoretical analysis or numerical simulation has been conducted to explain this phenomenon. A numerical model based on finite element method was developed to explain the experimental observations. Simulations showed that the velocity profile and ion distribution deviate significantly from a single fluid electroosmotic flow. The distortion of ion distribution near the electrical double layer is responsible for the displacement time difference for the two different flow directions. The trends obtained from simulations agree with the experimental findings. PMID:22662083

Multilevel Monte Carlo simulation of Coulomb collisions

DOE PAGES

Rosin, M. S.; Ricketson, L. F.; Dimits, A. M.; ...

2014-05-29

We present a new, for plasma physics, highly efficient multilevel Monte Carlo numerical method for simulating Coulomb collisions. The method separates and optimally minimizes the finite-timestep and finite-sampling errors inherent in the Langevin representation of the Landau–Fokker–Planck equation. It does so by combining multiple solutions to the underlying equations with varying numbers of timesteps. For a desired level of accuracy ε , the computational cost of the method is O(ε –2) or (ε –2(lnε) 2), depending on the underlying discretization, Milstein or Euler–Maruyama respectively. This is to be contrasted with a cost of O(ε –3) for direct simulation Monte Carlomore » or binary collision methods. We successfully demonstrate the method with a classic beam diffusion test case in 2D, making use of the Lévy area approximation for the correlated Milstein cross terms, and generating a computational saving of a factor of 100 for ε=10 –5. Lastly, we discuss the importance of the method for problems in which collisions constitute the computational rate limiting step, and its limitations.« less

Comparison of Large eddy dynamo simulation using dynamic sub-grid scale (SGS) model with a fully resolved direct simulation in a rotating spherical shell

NASA Astrophysics Data System (ADS)

Matsui, H.; Buffett, B. A.

2017-12-01

The flow in the Earth's outer core is expected to have vast length scale from the geometry of the outer core to the thickness of the boundary layer. Because of the limitation of the spatial resolution in the numerical simulations, sub-grid scale (SGS) modeling is required to model the effects of the unresolved field on the large-scale fields. We model the effects of sub-grid scale flow and magnetic field using a dynamic scale similarity model. Four terms are introduced for the momentum flux, heat flux, Lorentz force and magnetic induction. The model was previously used in the convection-driven dynamo in a rotating plane layer and spherical shell using the Finite Element Methods. In the present study, we perform large eddy simulations (LES) using the dynamic scale similarity model. The scale similarity model is implement in Calypso, which is a numerical dynamo model using spherical harmonics expansion. To obtain the SGS terms, the spatial filtering in the horizontal directions is done by taking the convolution of a Gaussian filter expressed in terms of a spherical harmonic expansion, following Jekeli (1981). A Gaussian field is also applied in the radial direction. To verify the present model, we perform a fully resolved direct numerical simulation (DNS) with the truncation of the spherical harmonics L = 255 as a reference. And, we perform unresolved DNS and LES with SGS model on coarser resolution (L= 127, 84, and 63) using the same control parameter as the resolved DNS. We will discuss the verification results by comparison among these simulations and role of small scale fields to large scale fields through the role of the SGS terms in LES.

Direction-dependent waist-shift-difference of Gaussian beam in a multiple-pass zigzag slab amplifier and geometrical optics compensation method.

PubMed

Li, Zhaoyang; Kurita, Takashi; Miyanaga, Noriaki

2017-10-20

Zigzag and non-zigzag beam waist shifts in a multiple-pass zigzag slab amplifier are investigated based on the propagation of a Gaussian beam. Different incident angles in the zigzag and non-zigzag planes would introduce a direction-dependent waist-shift-difference, which distorts the beam quality in both the near- and far-fields. The theoretical model and analytical expressions of this phenomenon are presented, and intensity distributions in the two orthogonal planes are simulated and compared. A geometrical optics compensation method by a beam with 90° rotation is proposed, which not only could correct the direction-dependent waist-shift-difference but also possibly average the traditional thermally induced wavefront-distortion-difference between the horizontal and vertical beam directions.

Topographic effect on Radio-Magnetotelluric and Slingram signals: application to a levee along the Loire river, France.

NASA Astrophysics Data System (ADS)

Duval, Rodolphe; Fauchard, Cyrille; Antoine, Raphael

2014-05-01

We study the influence of the topography of a levee on the electric and magnetic signals obtained with the Radio-Magnetotelluric method (RMT) and the Slingram method, respectively. For the RMT method, field measurements have been modelled with a finite element commercial software (AC/DC and Radio-Frequency modules of Comsol Multiphysics). A levee situated in Orléans (France) along the Loire river has been considered in order to design a model taking into account the skin depth and the incident wavelength. The effect of the incident electromagnetic field direction has been assessed with two different incident wave directions: BBC 5 from Salford (UK) and France-Inter from Allouis (France). The simulations highlight the tri-dimensional effects of the topography in the apparent resistivity, observed on the crest of the levee, depending on the incident field direction and topography. For the Slingram method, the magnetic field has been simulated using the AC/DC module of Comsol. The ratio of the primary magnetic field on the secondary one, received in a loop is determined above a straight levee. The study aims to show the various responses obtained in function of both vertical and horizontal coil configurations. We show that the signal also depends on the topography and the right configuration of the coils alignment with respect to the levee stretch direction. In this study, a buried gas pipe is also characterized by the two methods. Numerical modelling of 3D electromagnetic effects on geophysical signals helps to interpret the field measurements and offers to the stakeholder an optimized methodology for geophysical surveys on levees.

3D CAFE modeling of grain structures: application to primary dendritic and secondary eutectic solidification

NASA Astrophysics Data System (ADS)

Carozzani, T.; Digonnet, H.; Gandin, Ch-A.

2012-01-01

A three-dimensional model is presented for the prediction of grain structures formed in casting. It is based on direct tracking of grain boundaries using a cellular automaton (CA) method. The model is fully coupled with a solution of the heat flow computed with a finite element (FE) method. Several unique capabilities are implemented including (i) the possibility to track the development of several types of grain structures, e.g. dendritic and eutectic grains, (ii) a coupling scheme that permits iterations between the FE method and the CA method, and (iii) tabulated enthalpy curves for the solid and liquid phases that offer the possibility to work with multicomponent alloys. The present CAFE model is also fully parallelized and runs on a cluster of computers. Demonstration is provided by direct comparison between simulated and recorded cooling curves for a directionally solidified aluminum-7 wt% silicon alloy.

The Direct Lighting Computation in Global Illumination Methods

NASA Astrophysics Data System (ADS)

Wang, Changyaw Allen

1994-01-01

Creating realistic images is a computationally expensive process, but it is very important for applications such as interior design, product design, education, virtual reality, and movie special effects. To generate realistic images, state-of-art rendering techniques are employed to simulate global illumination, which accounts for the interreflection of light among objects. In this document, we formalize the global illumination problem into a eight -dimensional integral and discuss various methods that can accelerate the process of approximating this integral. We focus on the direct lighting computation, which accounts for the light reaching the viewer from the emitting sources after exactly one reflection, Monte Carlo sampling methods, and light source simplification. Results include a new sample generation method, a framework for the prediction of the total number of samples used in a solution, and a generalized Monte Carlo approach for computing the direct lighting from an environment which for the first time makes ray tracing feasible for highly complex environments.

Simulations of electron transport and ignition for direct-drive fast-ignition targets

NASA Astrophysics Data System (ADS)

Solodov, A. A.; Anderson, K. S.; Betti, R.; Gotcheva, V.; Myatt, J.; Delettrez, J. A.; Skupsky, S.; Theobald, W.; Stoeckl, C.

2008-11-01

The performance of high-gain, fast-ignition fusion targets is investigated using one-dimensional hydrodynamic simulations of implosion and two-dimensional (2D) hybrid fluid-particle simulations of hot-electron transport, ignition, and burn. The 2D/3D hybrid-particle-in-cell code LSP [D. R. Welch et al., Nucl. Instrum. Methods Phys. Res. A 464, 134 (2001)] and the 2D fluid code DRACO [P. B. Radha et al., Phys. Plasmas 12, 056307 (2005)] are integrated to simulate the hot-electron transport and heating for direct-drive fast-ignition targets. LSP simulates the transport of hot electrons from the place where they are generated to the dense fuel core where their energy is absorbed. DRACO includes the physics required to simulate compression, ignition, and burn of fast-ignition targets. The self-generated resistive magnetic field is found to collimate the hot-electron beam, increase the coupling efficiency of hot electrons with the target, and reduce the minimum energy required for ignition. Resistive filamentation of the hot-electron beam is also observed. The minimum energy required for ignition is found for hot electrons with realistic angular spread and Maxwellian energy-distribution function.

Magnetic biosensors: Modelling and simulation.

PubMed

Nabaei, Vahid; Chandrawati, Rona; Heidari, Hadi

2018-04-30

In the past few years, magnetoelectronics has emerged as a promising new platform technology in various biosensors for detection, identification, localisation and manipulation of a wide spectrum of biological, physical and chemical agents. The methods are based on the exposure of the magnetic field of a magnetically labelled biomolecule interacting with a complementary biomolecule bound to a magnetic field sensor. This Review presents various schemes of magnetic biosensor techniques from both simulation and modelling as well as analytical and numerical analysis points of view, and the performance variations under magnetic fields at steady and nonstationary states. This is followed by magnetic sensors modelling and simulations using advanced Multiphysics modelling software (e.g. Finite Element Method (FEM) etc.) and home-made developed tools. Furthermore, outlook and future directions of modelling and simulations of magnetic biosensors in different technologies and materials are critically discussed. Crown Copyright © 2017. Published by Elsevier B.V. All rights reserved.

X-ray simulations method for the large field of view

NASA Astrophysics Data System (ADS)

Schelokov, I. A.; Grigoriev, M. V.; Chukalina, M. V.; Asadchikov, V. E.

2018-03-01

In the standard approach, X-ray simulation is usually limited to the step of spatial sampling to calculate the convolution of integrals of the Fresnel type. Explicitly the sampling step is determined by the size of the last Fresnel zone in the beam aperture. In other words, the spatial sampling is determined by the precision of integral convolution calculations and is not connected with the space resolution of an optical scheme. In the developed approach the convolution in the normal space is replaced by computations of the shear strain of ambiguity function in the phase space. The spatial sampling is then determined by the space resolution of an optical scheme. The sampling step can differ in various directions because of the source anisotropy. The approach was used to simulate original images in the X-ray Talbot interferometry and showed that the simulation can be applied to optimize the methods of postprocessing.

A method for the direct measurement of electronic site populations in a molecular aggregate using two-dimensional electronic-vibrational spectroscopy

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

Lewis, Nicholas H. C.; Dong, Hui; Oliver, Thomas A. A.

2015-09-28

Two dimensional electronic spectroscopy has proven to be a valuable experimental technique to reveal electronic excitation dynamics in photosynthetic pigment-protein complexes, nanoscale semiconductors, organic photovoltaic materials, and many other types of systems. It does not, however, provide direct information concerning the spatial structure and dynamics of excitons. 2D infrared spectroscopy has become a widely used tool for studying structural dynamics but is incapable of directly providing information concerning electronic excited states. 2D electronic-vibrational (2DEV) spectroscopy provides a link between these domains, directly connecting the electronic excitation with the vibrational structure of the system under study. In this work, we derivemore » response functions for the 2DEV spectrum of a molecular dimer and propose a method by which 2DEV spectra could be used to directly measure the electronic site populations as a function of time following the initial electronic excitation. We present results from the response function simulations which show that our proposed approach is substantially valid. This method provides, to our knowledge, the first direct experimental method for measuring the electronic excited state dynamics in the spatial domain, on the molecular scale.« less

A method for the direct measurement of electronic site populations in a molecular aggregate using two-dimensional electronic-vibrational spectroscopy

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

Lewis, Nicholas H. C.; Dong, Hui; Oliver, Thomas A. A.

2015-09-28

Two dimensional electronic spectroscopy has proved to be a valuable experimental technique to reveal electronic excitation dynamics in photosynthetic pigment-protein complexes, nanoscale semiconductors, organic photovoltaic materials, and many other types of systems. It does not, however, provide direct information concerning the spatial structure and dynamics of excitons. 2D infrared spectroscopy has become a widely used tool for studying structural dynamics but is incapable of directly providing information concerning electronic excited states. 2D electronic-vibrational (2DEV) spectroscopy provides a link between these domains, directly connecting the electronic excitation with the vibrational structure of the system under study. In this work, we derivemore » response functions for the 2DEV spectrum of a molecular dimer and propose a method by which 2DEV spectra could be used to directly measure the electronic site populations as a function of time following the initial electronic excitation. We present results from the response function simulations which show that our proposed approach is substantially valid. This method provides, to our knowledge, the first direct experimental method for measuring the electronic excited state dynamics in the spatial domain, on the molecular scale.« less

A method for the direct measurement of electronic site populations in a molecular aggregate using two-dimensional electronic-vibrational spectroscopy.

PubMed

Lewis, Nicholas H C; Dong, Hui; Oliver, Thomas A A; Fleming, Graham R

2015-09-28

Two dimensional electronic spectroscopy has proved to be a valuable experimental technique to reveal electronic excitation dynamics in photosynthetic pigment-protein complexes, nanoscale semiconductors, organic photovoltaic materials, and many other types of systems. It does not, however, provide direct information concerning the spatial structure and dynamics of excitons. 2D infrared spectroscopy has become a widely used tool for studying structural dynamics but is incapable of directly providing information concerning electronic excited states. 2D electronic-vibrational (2DEV) spectroscopy provides a link between these domains, directly connecting the electronic excitation with the vibrational structure of the system under study. In this work, we derive response functions for the 2DEV spectrum of a molecular dimer and propose a method by which 2DEV spectra could be used to directly measure the electronic site populations as a function of time following the initial electronic excitation. We present results from the response function simulations which show that our proposed approach is substantially valid. This method provides, to our knowledge, the first direct experimental method for measuring the electronic excited state dynamics in the spatial domain, on the molecular scale.

Effect of simulation training on the development of nurses and nursing students' critical thinking: A systematic literature review.

PubMed

Adib-Hajbaghery, Mohsen; Sharifi, Najmeh

2017-03-01

To gain insight into the existing scientific evidence on the effect of simulation on critical thinking in nursing education. A systematic literature review of original research publications. In this systematic review, the papers published in English and Farsi databases of PubMed, Science Direct, ProQuest, ERIC, Google Scholar and Ovid, MagIran and SID, from 1975 to 2015 were reviewed by two independent researchers. Original research publications were eligible for review when they described simulation program directed on nursing student and nurses; used a control group or a pretest post-test design; and gave information about the effects of simulation on critical thinking. Two reviewers independently assessed the studies for inclusion. Methodological quality of the included studies was also independently assessed by the reviewers, using a checklist developed by Greenhalgh et al. and the checklist of Cochrane Center. Data related to the original publications were extracted by one reviewer and checked by a second reviewer. No statistical pooling of outcomes was performed, due to the large heterogeneity of outcomes. After screening the titles and abstracts of 787 papers, 16 ones were included in the review according to the inclusion criteria. These used experimental or quasi-experimental designs. The studies used a variety of instruments and a wide range of simulation methods with differences in duration and numbers of exposures to simulation. Eight of the studies reported that simulation training positively affected the critical thinking skills. However, eight studies reported ineffectiveness of simulation on critical thinking. Studies are conflicting about the effect of simulation on nurses and nursing students' critical thinking. Also, a large heterogeneity exists between the studies in terms of the instruments and the methods used. Thus, more studies with careful designs are needed to produce more credible evidence on the effectiveness of simulation on critical thinking. Copyright © 2016 Elsevier Ltd. All rights reserved.

Simulation of Rutherford backscattering spectrometry from arbitrary atom structures.

PubMed

Zhang, S; Nordlund, K; Djurabekova, F; Zhang, Y; Velisa, G; Wang, T S

2016-10-01

Rutherford backscattering spectrometry in a channeling direction (RBS/C) is a powerful tool for analysis of the fraction of atoms displaced from their lattice positions. However, it is in many cases not straightforward to analyze what is the actual defect structure underlying the RBS/C signal. To reveal insights of RBS/C signals from arbitrarily complex defective atomic structures, we develop here a method for simulating the RBS/C spectrum from a set of arbitrary read-in atom coordinates (obtained, e.g., from molecular dynamics simulations). We apply the developed method to simulate the RBS/C signals from Ni crystal structures containing randomly displaced atoms, Frenkel point defects, and extended defects, respectively. The RBS/C simulations show that, even for the same number of atoms in defects, the RBS/C signal is much stronger for the extended defects. Comparison with experimental results shows that the disorder profile obtained from RBS/C signals in ion-irradiated Ni is due to a small fraction of extended defects rather than a large number of individual random atoms.

The study of sound wave propagation in rarefied gases using unified gas-kinetic scheme

NASA Astrophysics Data System (ADS)

Wang, Rui-Jie; Xu, Kun

2012-08-01

Sound wave propagation in rarefied monatomic gases is simulated using a newly developed unified gaskinetic scheme (UGKS). The numerical calculations are carried out for a wide range of wave oscillating frequencies. The corresponding rarefaction parameter is defined as the ratio of sound wave frequency to the intermolecular particle collision frequency. The simulation covers the flow regime from the continuum to free molecule one. The treatment of the oscillating wall boundary condition and the methods for evaluating the absorption coefficient and sound wave speed are presented in detail. The simulation results from the UGKS are compared to the Navier-Stokes solutions, the direct simulation Monte Carlo (DSMC) simulation, and experimental measurements. Good agreement with the experimental data has been obtained in the whole flow regimes for the corresponding Knudsen number from 0.08 to 32. The current study clearly demonstrates the capability of the UGKS method in capturing the sound wave propagation and its usefulness for the rarefied flow study.

Simulation of Rutherford backscattering spectrometry from arbitrary atom structures

NASA Astrophysics Data System (ADS)

Zhang, S.; Nordlund, K.; Djurabekova, F.; Zhang, Y.; Velisa, G.; Wang, T. S.

2016-10-01

Rutherford backscattering spectrometry in a channeling direction (RBS/C) is a powerful tool for analysis of the fraction of atoms displaced from their lattice positions. However, it is in many cases not straightforward to analyze what is the actual defect structure underlying the RBS/C signal. To reveal insights of RBS/C signals from arbitrarily complex defective atomic structures, we develop here a method for simulating the RBS/C spectrum from a set of arbitrary read-in atom coordinates (obtained, e.g., from molecular dynamics simulations). We apply the developed method to simulate the RBS/C signals from Ni crystal structures containing randomly displaced atoms, Frenkel point defects, and extended defects, respectively. The RBS/C simulations show that, even for the same number of atoms in defects, the RBS/C signal is much stronger for the extended defects. Comparison with experimental results shows that the disorder profile obtained from RBS/C signals in ion-irradiated Ni is due to a small fraction of extended defects rather than a large number of individual random atoms.

Vectorization of a particle code used in the simulation of rarefied hypersonic flow

NASA Technical Reports Server (NTRS)

Baganoff, D.

1990-01-01

A limitation of the direct simulation Monte Carlo (DSMC) method is that it does not allow efficient use of vector architectures that predominate in current supercomputers. Consequently, the problems that can be handled are limited to those of one- and two-dimensional flows. This work focuses on a reformulation of the DSMC method with the objective of designing a procedure that is optimized to the vector architectures found on machines such as the Cray-2. In addition, it focuses on finding a better balance between algorithmic complexity and the total number of particles employed in a simulation so that the overall performance of a particle simulation scheme can be greatly improved. Simulations of the flow about a 3D blunt body are performed with 10 to the 7th particles and 4 x 10 to the 5th mesh cells. Good statistics are obtained with time averaging over 800 time steps using 4.5 h of Cray-2 single-processor CPU time.

Simulations for designing and interpreting intervention trials in infectious diseases.

PubMed

Halloran, M Elizabeth; Auranen, Kari; Baird, Sarah; Basta, Nicole E; Bellan, Steven E; Brookmeyer, Ron; Cooper, Ben S; DeGruttola, Victor; Hughes, James P; Lessler, Justin; Lofgren, Eric T; Longini, Ira M; Onnela, Jukka-Pekka; Özler, Berk; Seage, George R; Smith, Thomas A; Vespignani, Alessandro; Vynnycky, Emilia; Lipsitch, Marc

2017-12-29

Interventions in infectious diseases can have both direct effects on individuals who receive the intervention as well as indirect effects in the population. In addition, intervention combinations can have complex interactions at the population level, which are often difficult to adequately assess with standard study designs and analytical methods. Herein, we urge the adoption of a new paradigm for the design and interpretation of intervention trials in infectious diseases, particularly with regard to emerging infectious diseases, one that more accurately reflects the dynamics of the transmission process. In an increasingly complex world, simulations can explicitly represent transmission dynamics, which are critical for proper trial design and interpretation. Certain ethical aspects of a trial can also be quantified using simulations. Further, after a trial has been conducted, simulations can be used to explore the possible explanations for the observed effects. Much is to be gained through a multidisciplinary approach that builds collaborations among experts in infectious disease dynamics, epidemiology, statistical science, economics, simulation methods, and the conduct of clinical trials.

Numerical study of wind over breaking waves and generation of spume droplets

NASA Astrophysics Data System (ADS)

Yang, Zixuan; Tang, Shuai; Dong, Yu-Hong; Shen, Lian

2017-11-01

We present direct numerical simulation (DNS) results on wind over breaking waves. The air and water are simulated as a coherent system. The air-water interface is captured using a coupled level-set and volume-of-fluid method. The initial condition for the simulation is fully-developed wind turbulence over strongly-forced steep waves. Because wave breaking is an unsteady process, we use ensemble averaging of a large number of runs to obtain turbulence statistics. The generation and transport of spume droplets during wave breaking is also simulated. The trajectories of sea spray droplets are tracked using a Lagrangian particle tracking method. The generation of droplets is captured using a kinematic criterion based on the relative velocity of fluid particles of water with respect to the wave phase speed. From the simulation, we observe that the wave plunging generates a large vortex in air, which makes an important contribution to the suspension of sea spray droplets.

Prediction of Frequency for Simulation of Asphalt Mix Fatigue Tests Using MARS and ANN

PubMed Central

Fakhri, Mansour

2014-01-01

Fatigue life of asphalt mixes in laboratory tests is commonly determined by applying a sinusoidal or haversine waveform with specific frequency. The pavement structure and loading conditions affect the shape and the frequency of tensile response pulses at the bottom of asphalt layer. This paper introduces two methods for predicting the loading frequency in laboratory asphalt fatigue tests for better simulation of field conditions. Five thousand (5000) four-layered pavement sections were analyzed and stress and strain response pulses in both longitudinal and transverse directions was determined. After fitting the haversine function to the response pulses by the concept of equal-energy pulse, the effective length of the response pulses were determined. Two methods including Multivariate Adaptive Regression Splines (MARS) and Artificial Neural Network (ANN) methods were then employed to predict the effective length (i.e., frequency) of tensile stress and strain pulses in longitudinal and transverse directions based on haversine waveform. It is indicated that, under controlled stress and strain modes, both methods (MARS and ANN) are capable of predicting the frequency of loading in HMA fatigue tests with very good accuracy. The accuracy of ANN method is, however, more than MARS method. It is furthermore shown that the results of the present study can be generalized to sinusoidal waveform by a simple equation. PMID:24688400

Prediction of frequency for simulation of asphalt mix fatigue tests using MARS and ANN.

PubMed

Ghanizadeh, Ali Reza; Fakhri, Mansour

2014-01-01

Fatigue life of asphalt mixes in laboratory tests is commonly determined by applying a sinusoidal or haversine waveform with specific frequency. The pavement structure and loading conditions affect the shape and the frequency of tensile response pulses at the bottom of asphalt layer. This paper introduces two methods for predicting the loading frequency in laboratory asphalt fatigue tests for better simulation of field conditions. Five thousand (5000) four-layered pavement sections were analyzed and stress and strain response pulses in both longitudinal and transverse directions was determined. After fitting the haversine function to the response pulses by the concept of equal-energy pulse, the effective length of the response pulses were determined. Two methods including Multivariate Adaptive Regression Splines (MARS) and Artificial Neural Network (ANN) methods were then employed to predict the effective length (i.e., frequency) of tensile stress and strain pulses in longitudinal and transverse directions based on haversine waveform. It is indicated that, under controlled stress and strain modes, both methods (MARS and ANN) are capable of predicting the frequency of loading in HMA fatigue tests with very good accuracy. The accuracy of ANN method is, however, more than MARS method. It is furthermore shown that the results of the present study can be generalized to sinusoidal waveform by a simple equation.

Transient Macroscopic Chemistry in the DSMC Method

NASA Astrophysics Data System (ADS)

Goldsworthy, M. J.; Macrossan, M. N.; Abdel-Jawad, M.

2008-12-01

In the Direct Simulation Monte Carlo method, a combination of statistical and deterministic procedures applied to a finite number of `simulator' particles are used to model rarefied gas-kinetic processes. Traditionally, chemical reactions are modelled using information from specific colliding particle pairs. In the Macroscopic Chemistry Method (MCM), the reactions are decoupled from the specific particle pairs selected for collisions. Information from all of the particles within a cell is used to determine a reaction rate coefficient for that cell. MCM has previously been applied to 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 and during the unsteady development of 2-D flow through a cavity. For the shock tube simulation, close agreement is demonstrated between the two methods for instantaneous, ensemble-averaged profiles of temperature and species mole fractions. For the cavity flow, a high degree of thermal non-equilibrium is present and non-equilibrium reaction rate correction factors are employed in MCM. Very close agreement is demonstrated for ensemble averaged mole fraction contours predicted by the particle and macroscopic methods at three different flow-times. A comparison of the accumulated number of net reactions per cell shows that both methods compute identical numbers of reaction events. For the 2-D flow, MCM required similar CPU and memory resources to the particle chemistry method. The Macroscopic Chemistry Method is applicable to any general DSMC code using any viscosity or non-reacting collision models and any non-reacting energy exchange models. MCM can be used to implement any reaction rate formulations, whether these be from experimental or theoretical studies.

Research and Analysis of Image Processing Technologies Based on DotNet Framework

NASA Astrophysics Data System (ADS)

Ya-Lin, Song; Chen-Xi, Bai

Microsoft.Net is a kind of most popular program development tool. This paper gave a detailed analysis concluded about some image processing technologies of the advantages and disadvantages by .Net processed image while the same algorithm is used in Programming experiments. The result shows that the two best efficient methods are unsafe pointer and Direct 3D, and Direct 3D used to 3D simulation development, and the others are useful in some fields while these technologies are poor efficiency and not suited to real-time processing. The experiment results in paper will help some projects about image processing and simulation based DotNet and it has strong practicability.