An algorithm for fast elastic wave simulation using a vectorized finite difference operator

NASA Astrophysics Data System (ADS)

Malkoti, Ajay; Vedanti, Nimisha; Tiwari, Ram Krishna

2018-07-01

Modern geophysical imaging techniques exploit the full wavefield information which can be simulated numerically. These numerical simulations are computationally expensive due to several factors, such as a large number of time steps and nodes, big size of the derivative stencil and huge model size. Besides these constraints, it is also important to reformulate the numerical derivative operator for improved efficiency. In this paper, we have introduced a vectorized derivative operator over the staggered grid with shifted coordinate systems. The operator increases the efficiency of simulation by exploiting the fact that each variable can be represented in the form of a matrix. This operator allows updating all nodes of a variable defined on the staggered grid, in a manner similar to the collocated grid scheme and thereby reducing the computational run-time considerably. Here we demonstrate an application of this operator to simulate the seismic wave propagation in elastic media (Marmousi model), by discretizing the equations on a staggered grid. We have compared the performance of this operator on three programming languages, which reveals that it can increase the execution speed by a factor of at least 2-3 times for FORTRAN and MATLAB; and nearly 100 times for Python. We have further carried out various tests in MATLAB to analyze the effect of model size and the number of time steps on total simulation run-time. We find that there is an additional, though small, computational overhead for each step and it depends on total number of time steps used in the simulation. A MATLAB code package, 'FDwave', for the proposed simulation scheme is available upon request.

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

NASA Astrophysics Data System (ADS)

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

2017-10-01

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

Driven Langevin systems: fluctuation theorems and faithful dynamics

NASA Astrophysics Data System (ADS)

Sivak, David; Chodera, John; Crooks, Gavin

2014-03-01

Stochastic differential equations of motion (e.g., Langevin dynamics) provide a popular framework for simulating molecular systems. Any computational algorithm must discretize these equations, yet the resulting finite time step integration schemes suffer from several practical shortcomings. We show how any finite time step Langevin integrator can be thought of as a driven, nonequilibrium physical process. Amended by an appropriate work-like quantity (the shadow work), nonequilibrium fluctuation theorems can characterize or correct for the errors introduced by the use of finite time steps. We also quantify, for the first time, the magnitude of deviations between the sampled stationary distribution and the desired equilibrium distribution for equilibrium Langevin simulations of solvated systems of varying size. We further show that the incorporation of a novel time step rescaling in the deterministic updates of position and velocity can correct a number of dynamical defects in these integrators. Finally, we identify a particular splitting that has essentially universally appropriate properties for the simulation of Langevin dynamics for molecular systems in equilibrium, nonequilibrium, and path sampling contexts.

The Effects of Time Advance Mechanism on Simple Agent Behaviors in Combat Simulations

DTIC Science & Technology

2011-12-01

modeling packages that illustrate the differences between discrete-time simulation (DTS) and discrete-event simulation ( DES ) methodologies. Many combat... DES ) models , often referred to as “next-event” (Law and Kelton 2000) or discrete time simulation (DTS), commonly referred to as “time-step.” DTS...discrete-time simulation (DTS) and discrete-event simulation ( DES ) methodologies. Many combat models use DTS as their simulation time advance mechanism

A Computational Approach to Increase Time Scales in Brownian Dynamics–Based Reaction-Diffusion Modeling

PubMed Central

Frazier, Zachary

2012-01-01

Abstract Particle-based Brownian dynamics simulations offer the opportunity to not only simulate diffusion of particles but also the reactions between them. They therefore provide an opportunity to integrate varied biological data into spatially explicit models of biological processes, such as signal transduction or mitosis. However, particle based reaction-diffusion methods often are hampered by the relatively small time step needed for accurate description of the reaction-diffusion framework. Such small time steps often prevent simulation times that are relevant for biological processes. It is therefore of great importance to develop reaction-diffusion methods that tolerate larger time steps while maintaining relatively high accuracy. Here, we provide an algorithm, which detects potential particle collisions prior to a BD-based particle displacement and at the same time rigorously obeys the detailed balance rule of equilibrium reactions. We can show that for reaction-diffusion processes of particles mimicking proteins, the method can increase the typical BD time step by an order of magnitude while maintaining similar accuracy in the reaction diffusion modelling. PMID:22697237

Physical time scale in kinetic Monte Carlo simulations of continuous-time Markov chains.

PubMed

Serebrinsky, Santiago A

2011-03-01

We rigorously establish a physical time scale for a general class of kinetic Monte Carlo algorithms for the simulation of continuous-time Markov chains. This class of algorithms encompasses rejection-free (or BKL) and rejection (or "standard") algorithms. For rejection algorithms, it was formerly considered that the availability of a physical time scale (instead of Monte Carlo steps) was empirical, at best. Use of Monte Carlo steps as a time unit now becomes completely unnecessary.

GOTHIC: Gravitational oct-tree code accelerated by hierarchical time step controlling

NASA Astrophysics Data System (ADS)

Miki, Yohei; Umemura, Masayuki

2017-04-01

The tree method is a widely implemented algorithm for collisionless N-body simulations in astrophysics well suited for GPU(s). Adopting hierarchical time stepping can accelerate N-body simulations; however, it is infrequently implemented and its potential remains untested in GPU implementations. We have developed a Gravitational Oct-Tree code accelerated by HIerarchical time step Controlling named GOTHIC, which adopts both the tree method and the hierarchical time step. The code adopts some adaptive optimizations by monitoring the execution time of each function on-the-fly and minimizes the time-to-solution by balancing the measured time of multiple functions. Results of performance measurements with realistic particle distribution performed on NVIDIA Tesla M2090, K20X, and GeForce GTX TITAN X, which are representative GPUs of the Fermi, Kepler, and Maxwell generation of GPUs, show that the hierarchical time step achieves a speedup by a factor of around 3-5 times compared to the shared time step. The measured elapsed time per step of GOTHIC is 0.30 s or 0.44 s on GTX TITAN X when the particle distribution represents the Andromeda galaxy or the NFW sphere, respectively, with 224 = 16,777,216 particles. The averaged performance of the code corresponds to 10-30% of the theoretical single precision peak performance of the GPU.

Proceedings of the Annual US Army Operations Research Symposium (AORS) (28th) Held in Fort Lee, Virginia on 10-12 October 1989. Volume 1

DTIC Science & Technology

1989-12-07

Quantities in the Baseline vehicle fleet are shown as either active, reserve or rurOMue veicles . Production costs include vehicle rebuys. That is...advancing force encounters a minefield. The simulation is a hybrid time-step/event simulation: it uses a nominal thirty second time step through

Modeling laser-plasma acceleration in the laboratory frame

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

None

2011-01-01

A simulation of laser-plasma acceleration in the laboratory frame. Both the laser and the wakefield buckets must be resolved over the entire domain of the plasma, requiring many cells and many time steps. While researchers often use a simulation window that moves with the pulse, this reduces only the multitude of cells, not the multitude of time steps. For an artistic impression of how to solve the simulation by using the boosted-frame method, watch the video "Modeling laser-plasma acceleration in the wakefield frame".

A Physics-driven Neural Networks-based Simulation System (PhyNNeSS) for multimodal interactive virtual environments involving nonlinear deformable objects

PubMed Central

De, Suvranu; Deo, Dhannanjay; Sankaranarayanan, Ganesh; Arikatla, Venkata S.

2012-01-01

Background While an update rate of 30 Hz is considered adequate for real time graphics, a much higher update rate of about 1 kHz is necessary for haptics. Physics-based modeling of deformable objects, especially when large nonlinear deformations and complex nonlinear material properties are involved, at these very high rates is one of the most challenging tasks in the development of real time simulation systems. While some specialized solutions exist, there is no general solution for arbitrary nonlinearities. Methods In this work we present PhyNNeSS - a Physics-driven Neural Networks-based Simulation System - to address this long-standing technical challenge. The first step is an off-line pre-computation step in which a database is generated by applying carefully prescribed displacements to each node of the finite element models of the deformable objects. In the next step, the data is condensed into a set of coefficients describing neurons of a Radial Basis Function network (RBFN). During real-time computation, these neural networks are used to reconstruct the deformation fields as well as the interaction forces. Results We present realistic simulation examples from interactive surgical simulation with real time force feedback. As an example, we have developed a deformable human stomach model and a Penrose-drain model used in the Fundamentals of Laparoscopic Surgery (FLS) training tool box. Conclusions A unique computational modeling system has been developed that is capable of simulating the response of nonlinear deformable objects in real time. The method distinguishes itself from previous efforts in that a systematic physics-based pre-computational step allows training of neural networks which may be used in real time simulations. We show, through careful error analysis, that the scheme is scalable, with the accuracy being controlled by the number of neurons used in the simulation. PhyNNeSS has been integrated into SoFMIS (Software Framework for Multimodal Interactive Simulation) for general use. PMID:22629108

Interactive real time flow simulations

NASA Technical Reports Server (NTRS)

Sadrehaghighi, I.; Tiwari, S. N.

1990-01-01

An interactive real time flow simulation technique is developed for an unsteady channel flow. A finite-volume algorithm in conjunction with a Runge-Kutta time stepping scheme was developed for two-dimensional Euler equations. A global time step was used to accelerate convergence of steady-state calculations. A raster image generation routine was developed for high speed image transmission which allows the user to have direct interaction with the solution development. In addition to theory and results, the hardware and software requirements are discussed.

Development and Implementation of a Transport Method for the Transport and Reaction Simulation Engine (TaRSE) based on the Godunov-Mixed Finite Element Method

USGS Publications Warehouse

James, Andrew I.; Jawitz, James W.; Munoz-Carpena, Rafael

2009-01-01

A model to simulate transport of materials in surface water and ground water has been developed to numerically approximate solutions to the advection-dispersion equation. This model, known as the Transport and Reaction Simulation Engine (TaRSE), uses an algorithm that incorporates a time-splitting technique where the advective part of the equation is solved separately from the dispersive part. An explicit finite-volume Godunov method is used to approximate the advective part, while a mixed-finite element technique is used to approximate the dispersive part. The dispersive part uses an implicit discretization, which allows it to run stably with a larger time step than the explicit advective step. The potential exists to develop algorithms that run several advective steps, and then one dispersive step that encompasses the time interval of the advective steps. Because the dispersive step is computationally most expensive, schemes can be implemented that are more computationally efficient than non-time-split algorithms. This technique enables scientists to solve problems with high grid Peclet numbers, such as transport problems with sharp solute fronts, without spurious oscillations in the numerical approximation to the solution and with virtually no artificial diffusion.

Advanced in Visualization of 3D Time-Dependent CFD Solutions

NASA Technical Reports Server (NTRS)

Lane, David A.; Lasinski, T. A. (Technical Monitor)

1995-01-01

Numerical simulations of complex 3D time-dependent (unsteady) flows are becoming increasingly feasible because of the progress in computing systems. Unfortunately, many existing flow visualization systems were developed for time-independent (steady) solutions and do not adequately depict solutions from unsteady flow simulations. Furthermore, most systems only handle one time step of the solutions individually and do not consider the time-dependent nature of the solutions. For example, instantaneous streamlines are computed by tracking the particles using one time step of the solution. However, for streaklines and timelines, particles need to be tracked through all time steps. Streaklines can reveal quite different information about the flow than those revealed by instantaneous streamlines. Comparisons of instantaneous streamlines with dynamic streaklines are shown. For a complex 3D flow simulation, it is common to generate a grid system with several millions of grid points and to have tens of thousands of time steps. The disk requirement for storing the flow data can easily be tens of gigabytes. Visualizing solutions of this magnitude is a challenging problem with today's computer hardware technology. Even interactive visualization of one time step of the flow data can be a problem for some existing flow visualization systems because of the size of the grid. Current approaches for visualizing complex 3D time-dependent CFD solutions are described. The flow visualization system developed at NASA Ames Research Center to compute time-dependent particle traces from unsteady CFD solutions is described. The system computes particle traces (streaklines) by integrating through the time steps. This system has been used by several NASA scientists to visualize their CFD time-dependent solutions. The flow visualization capabilities of this system are described, and visualization results are shown.

Implicit time accurate simulation of unsteady flow

NASA Astrophysics Data System (ADS)

van Buuren, René; Kuerten, Hans; Geurts, Bernard J.

2001-03-01

Implicit time integration was studied in the context of unsteady shock-boundary layer interaction flow. With an explicit second-order Runge-Kutta scheme, a reference solution to compare with the implicit second-order Crank-Nicolson scheme was determined. The time step in the explicit scheme is restricted by both temporal accuracy as well as stability requirements, whereas in the A-stable implicit scheme, the time step has to obey temporal resolution requirements and numerical convergence conditions. The non-linear discrete equations for each time step are solved iteratively by adding a pseudo-time derivative. The quasi-Newton approach is adopted and the linear systems that arise are approximately solved with a symmetric block Gauss-Seidel solver. As a guiding principle for properly setting numerical time integration parameters that yield an efficient time accurate capturing of the solution, the global error caused by the temporal integration is compared with the error resulting from the spatial discretization. Focus is on the sensitivity of properties of the solution in relation to the time step. Numerical simulations show that the time step needed for acceptable accuracy can be considerably larger than the explicit stability time step; typical ratios range from 20 to 80. At large time steps, convergence problems that are closely related to a highly complex structure of the basins of attraction of the iterative method may occur. Copyright

Nonadiabatic Dynamics in Single-Electron Tunneling Devices with Time-Dependent Density-Functional Theory

NASA Astrophysics Data System (ADS)

Dittmann, Niklas; Splettstoesser, Janine; Helbig, Nicole

2018-04-01

We simulate the dynamics of a single-electron source, modeled as a quantum dot with on-site Coulomb interaction and tunnel coupling to an adjacent lead in time-dependent density-functional theory. Based on this system, we develop a time-nonlocal exchange-correlation potential by exploiting analogies with quantum-transport theory. The time nonlocality manifests itself in a dynamical potential step. We explicitly link the time evolution of the dynamical step to physical relaxation timescales of the electron dynamics. Finally, we discuss prospects for simulations of larger mesoscopic systems.

Nonadiabatic Dynamics in Single-Electron Tunneling Devices with Time-Dependent Density-Functional Theory.

PubMed

Dittmann, Niklas; Splettstoesser, Janine; Helbig, Nicole

2018-04-13

We simulate the dynamics of a single-electron source, modeled as a quantum dot with on-site Coulomb interaction and tunnel coupling to an adjacent lead in time-dependent density-functional theory. Based on this system, we develop a time-nonlocal exchange-correlation potential by exploiting analogies with quantum-transport theory. The time nonlocality manifests itself in a dynamical potential step. We explicitly link the time evolution of the dynamical step to physical relaxation timescales of the electron dynamics. Finally, we discuss prospects for simulations of larger mesoscopic systems.

SQERTSS: Dynamic rank based throttling of transition probabilities in kinetic Monte Carlo simulations

DOE PAGES

Danielson, Thomas; Sutton, Jonathan E.; Hin, Céline; ...

2017-06-09

Lattice based Kinetic Monte Carlo (KMC) simulations offer a powerful simulation technique for investigating large reaction networks while retaining spatial configuration information, unlike ordinary differential equations. However, large chemical reaction networks can contain reaction processes with rates spanning multiple orders of magnitude. This can lead to the problem of “KMC stiffness” (similar to stiffness in differential equations), where the computational expense has the potential to be overwhelmed by very short time-steps during KMC simulations, with the simulation spending an inordinate amount of KMC steps / cpu-time simulating fast frivolous processes (FFPs) without progressing the system (reaction network). In order tomore » achieve simulation times that are experimentally relevant or desired for predictions, a dynamic throttling algorithm involving separation of the processes into speed-ranks based on event frequencies has been designed and implemented with the intent of decreasing the probability of FFP events, and increasing the probability of slow process events -- allowing rate limiting events to become more likely to be observed in KMC simulations. This Staggered Quasi-Equilibrium Rank-based Throttling for Steady-state (SQERTSS) algorithm designed for use in achieving and simulating steady-state conditions in KMC simulations. Lastly, as shown in this work, the SQERTSS algorithm also works for transient conditions: the correct configuration space and final state will still be achieved if the required assumptions are not violated, with the caveat that the sizes of the time-steps may be distorted during the transient period.« less

SQERTSS: Dynamic rank based throttling of transition probabilities in kinetic Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Danielson, Thomas; Sutton, Jonathan E.; Hin, Céline; Savara, Aditya

2017-10-01

Lattice based Kinetic Monte Carlo (KMC) simulations offer a powerful simulation technique for investigating large reaction networks while retaining spatial configuration information, unlike ordinary differential equations. However, large chemical reaction networks can contain reaction processes with rates spanning multiple orders of magnitude. This can lead to the problem of "KMC stiffness" (similar to stiffness in differential equations), where the computational expense has the potential to be overwhelmed by very short time-steps during KMC simulations, with the simulation spending an inordinate amount of KMC steps/CPU time simulating fast frivolous processes (FFPs) without progressing the system (reaction network). In order to achieve simulation times that are experimentally relevant or desired for predictions, a dynamic throttling algorithm involving separation of the processes into speed-ranks based on event frequencies has been designed and implemented with the intent of decreasing the probability of FFP events, and increasing the probability of slow process events-allowing rate limiting events to become more likely to be observed in KMC simulations. This Staggered Quasi-Equilibrium Rank-based Throttling for Steady-state (SQERTSS) algorithm is designed for use in achieving and simulating steady-state conditions in KMC simulations. As shown in this work, the SQERTSS algorithm also works for transient conditions: the correct configuration space and final state will still be achieved if the required assumptions are not violated, with the caveat that the sizes of the time-steps may be distorted during the transient period.

Dynamics and Solubility of He and CO 2 in Brine

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

Ho, Tuan Anh; Tenney, Craig M.

2016-09-01

Molecular dynamics simulation was implemented using LAMMPS simulation package (1) to study the diffusivity of He 3 and CO 2 in NaCl aqueous solution. To simulate at infinite dilute gas concentration, we placed one He 3 or CO 2 molecule in an initial simulation box of 24x24x33Å 3 containing 512 water molecules and a certain number of NaCl molecules depending on the concentration. Initial configuration was set up by placing water, NaCl, and gas molecules into different regions in the simulation box. Calculating diffusion coefficient for one He or CO 2 molecule consistently yields poor results. To overcome this, formore » each simulation at specific conditions (i.e., temperature, pressure, and NaCl concentration), we conducted 50 simulations initiated from 50 different configurations. These configurations are obtained by performing the simulation starting from the initial configuration mentioned above in the NVE ensemble (i.e., constant number of particles, volume, and energy). for 100,000 time steps and collecting one configuration every 2,000 times step. The output temperature of this simulation is about 500K. The collected configurations were then equilibrated for 2ns in the NPT ensemble (i.e., constant number of particles, pressure, and temperature) followed by 9ns simulations in the NVT ensemble (i.e., constant number of particles, volume, and temperature). The time step is 1fs for all simulations.« less

An Integrated Modeling and Simulation Methodology for Intelligent Systems Design and Testing

DTIC Science & Technology

2002-08-01

simulation and actual execution. KEYWORDS: Model Continuity, Modeling, Simulation, Experimental Frame, Real Time Systems , Intelligent Systems...the methodology for a stand-alone real time system. Then it will scale up to distributed real time systems . For both systems, step-wise simulation...MODEL CONTINUITY Intelligent real time systems monitor, respond to, or control, an external environment. This environment is connected to the digital

Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics.

PubMed

Martínez, Enrique; Cawkwell, Marc J; Voter, Arthur F; Niklasson, Anders M N

2015-04-21

Extended Lagrangian Born-Oppenheimer molecular dynamics is developed and analyzed for applications in canonical (NVT) simulations. Three different approaches are considered: the Nosé and Andersen thermostats and Langevin dynamics. We have tested the temperature distribution under different conditions of self-consistent field (SCF) convergence and time step and compared the results to analytical predictions. We find that the simulations based on the extended Lagrangian Born-Oppenheimer framework provide accurate canonical distributions even under approximate SCF convergence, often requiring only a single diagonalization per time step, whereas regular Born-Oppenheimer formulations exhibit unphysical fluctuations unless a sufficiently high degree of convergence is reached at each time step. The thermostated extended Lagrangian framework thus offers an accurate approach to sample processes in the canonical ensemble at a fraction of the computational cost of regular Born-Oppenheimer molecular dynamics simulations.

Asynchronous adaptive time step in quantitative cellular automata modeling

PubMed Central

Zhu, Hao; Pang, Peter YH; Sun, Yan; Dhar, Pawan

2004-01-01

Background The behaviors of cells in metazoans are context dependent, thus large-scale multi-cellular modeling is often necessary, for which cellular automata are natural candidates. Two related issues are involved in cellular automata based multi-cellular modeling: how to introduce differential equation based quantitative computing to precisely describe cellular activity, and upon it, how to solve the heavy time consumption issue in simulation. Results Based on a modified, language based cellular automata system we extended that allows ordinary differential equations in models, we introduce a method implementing asynchronous adaptive time step in simulation that can considerably improve efficiency yet without a significant sacrifice of accuracy. An average speedup rate of 4–5 is achieved in the given example. Conclusions Strategies for reducing time consumption in simulation are indispensable for large-scale, quantitative multi-cellular models, because even a small 100 × 100 × 100 tissue slab contains one million cells. Distributed and adaptive time step is a practical solution in cellular automata environment. PMID:15222901

Time-Accurate Local Time Stepping and High-Order Time CESE Methods for Multi-Dimensional Flows Using Unstructured Meshes

NASA Technical Reports Server (NTRS)

Chang, Chau-Lyan; Venkatachari, Balaji Shankar; Cheng, Gary

2013-01-01

With the wide availability of affordable multiple-core parallel supercomputers, next generation numerical simulations of flow physics are being focused on unsteady computations for problems involving multiple time scales and multiple physics. These simulations require higher solution accuracy than most algorithms and computational fluid dynamics codes currently available. This paper focuses on the developmental effort for high-fidelity multi-dimensional, unstructured-mesh flow solvers using the space-time conservation element, solution element (CESE) framework. Two approaches have been investigated in this research in order to provide high-accuracy, cross-cutting numerical simulations for a variety of flow regimes: 1) time-accurate local time stepping and 2) highorder CESE method. The first approach utilizes consistent numerical formulations in the space-time flux integration to preserve temporal conservation across the cells with different marching time steps. Such approach relieves the stringent time step constraint associated with the smallest time step in the computational domain while preserving temporal accuracy for all the cells. For flows involving multiple scales, both numerical accuracy and efficiency can be significantly enhanced. The second approach extends the current CESE solver to higher-order accuracy. Unlike other existing explicit high-order methods for unstructured meshes, the CESE framework maintains a CFL condition of one for arbitrarily high-order formulations while retaining the same compact stencil as its second-order counterpart. For large-scale unsteady computations, this feature substantially enhances numerical efficiency. Numerical formulations and validations using benchmark problems are discussed in this paper along with realistic examples.

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

PubMed

Zheng, Mo; Li, Xiaoxia; Guo, Li

2013-04-01

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

Ensemble Sampling vs. Time Sampling in Molecular Dynamics Simulations of Thermal Conductivity

DOE PAGES

Gordiz, Kiarash; Singh, David J.; Henry, Asegun

2015-01-29

In this report we compare time sampling and ensemble averaging as two different methods available for phase space sampling. For the comparison, we calculate thermal conductivities of solid argon and silicon structures, using equilibrium molecular dynamics. We introduce two different schemes for the ensemble averaging approach, and show that both can reduce the total simulation time as compared to time averaging. It is also found that velocity rescaling is an efficient mechanism for phase space exploration. Although our methodology is tested using classical molecular dynamics, the ensemble generation approaches may find their greatest utility in computationally expensive simulations such asmore » first principles molecular dynamics. For such simulations, where each time step is costly, time sampling can require long simulation times because each time step must be evaluated sequentially and therefore phase space averaging is achieved through sequential operations. On the other hand, with ensemble averaging, phase space sampling can be achieved through parallel operations, since each ensemble is independent. For this reason, particularly when using massively parallel architectures, ensemble sampling can result in much shorter simulation times and exhibits similar overall computational effort.« less

Parallel Multi-Step/Multi-Rate Integration of Two-Time Scale Dynamic Systems

NASA Technical Reports Server (NTRS)

Chang, Johnny T.; Ploen, Scott R.; Sohl, Garett. A,; Martin, Bryan J.

2004-01-01

Increasing demands on the fidelity of simulations for real-time and high-fidelity simulations are stressing the capacity of modern processors. New integration techniques are required that provide maximum efficiency for systems that are parallelizable. However many current techniques make assumptions that are at odds with non-cascadable systems. A new serial multi-step/multi-rate integration algorithm for dual-timescale continuous state systems is presented which applies to these systems, and is extended to a parallel multi-step/multi-rate algorithm. The superior performance of both algorithms is demonstrated through a representative example.

Assessment of power step performances of variable speed pump-turbine unit by means of hydro-electrical system simulation

NASA Astrophysics Data System (ADS)

Béguin, A.; Nicolet, C.; Hell, J.; Moreira, C.

2017-04-01

The paper explores the improvement in ancillary services that variable speed technologies can provide for the case of an existing pumped storage power plant of 2x210 MVA which conversion from fixed speed to variable speed is investigated with a focus on the power step performances of the units. First two motor-generator variable speed technologies are introduced, namely the Doubly Fed Induction Machine (DFIM) and the Full Scale Frequency Converter (FSFC). Then a detailed numerical simulation model of the investigated power plant used to simulate power steps response and comprising the waterways, the pump-turbine unit, the motor-generator, the grid connection and the control systems is presented. Hydroelectric system time domain simulations are performed in order to determine the shortest response time achievable, taking into account the constraints from the maximum penstock pressure and from the rotational speed limits. It is shown that the maximum instantaneous power step response up and down depends on the hydro-mechanical characteristics of the pump-turbine unit and of the motor-generator speed limits. As a results, for the investigated test case, the FSFC solution offer the best power step response performances.

Faster and exact implementation of the continuous cellular automaton for anisotropic etching simulations

NASA Astrophysics Data System (ADS)

Ferrando, N.; Gosálvez, M. A.; Cerdá, J.; Gadea, R.; Sato, K.

2011-02-01

The current success of the continuous cellular automata for the simulation of anisotropic wet chemical etching of silicon in microengineering applications is based on a relatively fast, approximate, constant time stepping implementation (CTS), whose accuracy against the exact algorithm—a computationally slow, variable time stepping implementation (VTS)—has not been previously analyzed in detail. In this study we show that the CTS implementation can generate moderately wrong etch rates and overall etching fronts, thus justifying the presentation of a novel, exact reformulation of the VTS implementation based on a new state variable, referred to as the predicted removal time (PRT), and the use of a self-balanced binary search tree that enables storage and efficient access to the PRT values in each time step in order to quickly remove the corresponding surface atom/s. The proposed PRT method reduces the simulation cost of the exact implementation from {O}(N^{5/3}) to {O}(N^{3/2} log N) without introducing any model simplifications. This enables more precise simulations (only limited by numerical precision errors) with affordable computational times that are similar to the less precise CTS implementation and even faster for low reactivity systems.

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.

Computational plasticity algorithm for particle dynamics simulations

NASA Astrophysics Data System (ADS)

Krabbenhoft, K.; Lyamin, A. V.; Vignes, C.

2018-01-01

The problem of particle dynamics simulation is interpreted in the framework of computational plasticity leading to an algorithm which is mathematically indistinguishable from the common implicit scheme widely used in the finite element analysis of elastoplastic boundary value problems. This algorithm provides somewhat of a unification of two particle methods, the discrete element method and the contact dynamics method, which usually are thought of as being quite disparate. In particular, it is shown that the former appears as the special case where the time stepping is explicit while the use of implicit time stepping leads to the kind of schemes usually labelled contact dynamics methods. The framing of particle dynamics simulation within computational plasticity paves the way for new approaches similar (or identical) to those frequently employed in nonlinear finite element analysis. These include mixed implicit-explicit time stepping, dynamic relaxation and domain decomposition schemes.

Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics

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

Martínez, Enrique; Cawkwell, Marc J.; Voter, Arthur F.

Here, Extended Lagrangian Born-Oppenheimer molecular dynamics is developed and analyzed for applications in canonical (NVT) simulations. Three different approaches are considered: the Nosé and Andersen thermostats and Langevin dynamics. We have tested the temperature distribution under different conditions of self-consistent field (SCF) convergence and time step and compared the results to analytical predictions. We find that the simulations based on the extended Lagrangian Born-Oppenheimer framework provide accurate canonical distributions even under approximate SCF convergence, often requiring only a single diagonalization per time step, whereas regular Born-Oppenheimer formulations exhibit unphysical fluctuations unless a sufficiently high degree of convergence is reached atmore » each time step. Lastly, the thermostated extended Lagrangian framework thus offers an accurate approach to sample processes in the canonical ensemble at a fraction of the computational cost of regular Born-Oppenheimer molecular dynamics simulations.« less

Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics

DOE PAGES

Martínez, Enrique; Cawkwell, Marc J.; Voter, Arthur F.; ...

2015-04-21

Here, Extended Lagrangian Born-Oppenheimer molecular dynamics is developed and analyzed for applications in canonical (NVT) simulations. Three different approaches are considered: the Nosé and Andersen thermostats and Langevin dynamics. We have tested the temperature distribution under different conditions of self-consistent field (SCF) convergence and time step and compared the results to analytical predictions. We find that the simulations based on the extended Lagrangian Born-Oppenheimer framework provide accurate canonical distributions even under approximate SCF convergence, often requiring only a single diagonalization per time step, whereas regular Born-Oppenheimer formulations exhibit unphysical fluctuations unless a sufficiently high degree of convergence is reached atmore » each time step. Lastly, the thermostated extended Lagrangian framework thus offers an accurate approach to sample processes in the canonical ensemble at a fraction of the computational cost of regular Born-Oppenheimer molecular dynamics simulations.« less

Australia's marine virtual laboratory

NASA Astrophysics Data System (ADS)

Proctor, Roger; Gillibrand, Philip; Oke, Peter; Rosebrock, Uwe

2014-05-01

In all modelling studies of realistic scenarios, a researcher has to go through a number of steps to set up a model in order to produce a model simulation of value. The steps are generally the same, independent of the modelling system chosen. These steps include determining the time and space scales and processes of the required simulation; obtaining data for the initial set up and for input during the simulation time; obtaining observation data for validation or data assimilation; implementing scripts to run the simulation(s); and running utilities or custom-built software to extract results. These steps are time consuming and resource hungry, and have to be done every time irrespective of the simulation - the more complex the processes, the more effort is required to set up the simulation. The Australian Marine Virtual Laboratory (MARVL) is a new development in modelling frameworks for researchers in Australia. MARVL uses the TRIKE framework, a java-based control system developed by CSIRO that allows a non-specialist user configure and run a model, to automate many of the modelling preparation steps needed to bring the researcher faster to the stage of simulation and analysis. The tool is seen as enhancing the efficiency of researchers and marine managers, and is being considered as an educational aid in teaching. In MARVL we are developing a web-based open source application which provides a number of model choices and provides search and recovery of relevant observations, allowing researchers to: a) efficiently configure a range of different community ocean and wave models for any region, for any historical time period, with model specifications of their choice, through a user-friendly web application, b) access data sets to force a model and nest a model into, c) discover and assemble ocean observations from the Australian Ocean Data Network (AODN, http://portal.aodn.org.au/webportal/) in a format that is suitable for model evaluation or data assimilation, and d) run the assembled configuration in a cloud computing environment, or download the assembled configuration and packaged data to run on any other system of the user's choice. MARVL is now being applied in a number of case studies around Australia ranging in scale from locally confined estuaries to the Tasman Sea between Australia and New Zealand. In time we expect the range of models offered will include biogeochemical models.

Trajectory errors of different numerical integration schemes diagnosed with the MPTRAC advection module driven by ECMWF operational analyses

NASA Astrophysics Data System (ADS)

Rößler, Thomas; Stein, Olaf; Heng, Yi; Baumeister, Paul; Hoffmann, Lars

2018-02-01

The accuracy of trajectory calculations performed by Lagrangian particle dispersion models (LPDMs) depends on various factors. The optimization of numerical integration schemes used to solve the trajectory equation helps to maximize the computational efficiency of large-scale LPDM simulations. We analyzed global truncation errors of six explicit integration schemes of the Runge-Kutta family, which we implemented in the Massive-Parallel Trajectory Calculations (MPTRAC) advection module. The simulations were driven by wind fields from operational analysis and forecasts of the European Centre for Medium-Range Weather Forecasts (ECMWF) at T1279L137 spatial resolution and 3 h temporal sampling. We defined separate test cases for 15 distinct regions of the atmosphere, covering the polar regions, the midlatitudes, and the tropics in the free troposphere, in the upper troposphere and lower stratosphere (UT/LS) region, and in the middle stratosphere. In total, more than 5000 different transport simulations were performed, covering the months of January, April, July, and October for the years 2014 and 2015. We quantified the accuracy of the trajectories by calculating transport deviations with respect to reference simulations using a fourth-order Runge-Kutta integration scheme with a sufficiently fine time step. Transport deviations were assessed with respect to error limits based on turbulent diffusion. Independent of the numerical scheme, the global truncation errors vary significantly between the different regions. Horizontal transport deviations in the stratosphere are typically an order of magnitude smaller compared with the free troposphere. We found that the truncation errors of the six numerical schemes fall into three distinct groups, which mostly depend on the numerical order of the scheme. Schemes of the same order differ little in accuracy, but some methods need less computational time, which gives them an advantage in efficiency. The selection of the integration scheme and the appropriate time step should possibly take into account the typical altitude ranges as well as the total length of the simulations to achieve the most efficient simulations. However, trying to summarize, we recommend the third-order Runge-Kutta method with a time step of 170 s or the midpoint scheme with a time step of 100 s for efficient simulations of up to 10 days of simulation time for the specific ECMWF high-resolution data set considered in this study. Purely stratospheric simulations can use significantly larger time steps of 800 and 1100 s for the midpoint scheme and the third-order Runge-Kutta method, respectively.

Two-step relaxation mode analysis with multiple evolution times applied to all-atom molecular dynamics protein simulation.

PubMed

Karasawa, N; Mitsutake, A; Takano, H

2017-12-01

Proteins implement their functionalities when folded into specific three-dimensional structures, and their functions are related to the protein structures and dynamics. Previously, we applied a relaxation mode analysis (RMA) method to protein systems; this method approximately estimates the slow relaxation modes and times via simulation and enables investigation of the dynamic properties underlying the protein structural fluctuations. Recently, two-step RMA with multiple evolution times has been proposed and applied to a slightly complex homopolymer system, i.e., a single [n]polycatenane. This method can be applied to more complex heteropolymer systems, i.e., protein systems, to estimate the relaxation modes and times more accurately. In two-step RMA, we first perform RMA and obtain rough estimates of the relaxation modes and times. Then, we apply RMA with multiple evolution times to a small number of the slowest relaxation modes obtained in the previous calculation. Herein, we apply this method to the results of principal component analysis (PCA). First, PCA is applied to a 2-μs molecular dynamics simulation of hen egg-white lysozyme in aqueous solution. Then, the two-step RMA method with multiple evolution times is applied to the obtained principal components. The slow relaxation modes and corresponding relaxation times for the principal components are much improved by the second RMA.

Two-step relaxation mode analysis with multiple evolution times applied to all-atom molecular dynamics protein simulation

NASA Astrophysics Data System (ADS)

Karasawa, N.; Mitsutake, A.; Takano, H.

2017-12-01

Proteins implement their functionalities when folded into specific three-dimensional structures, and their functions are related to the protein structures and dynamics. Previously, we applied a relaxation mode analysis (RMA) method to protein systems; this method approximately estimates the slow relaxation modes and times via simulation and enables investigation of the dynamic properties underlying the protein structural fluctuations. Recently, two-step RMA with multiple evolution times has been proposed and applied to a slightly complex homopolymer system, i.e., a single [n ] polycatenane. This method can be applied to more complex heteropolymer systems, i.e., protein systems, to estimate the relaxation modes and times more accurately. In two-step RMA, we first perform RMA and obtain rough estimates of the relaxation modes and times. Then, we apply RMA with multiple evolution times to a small number of the slowest relaxation modes obtained in the previous calculation. Herein, we apply this method to the results of principal component analysis (PCA). First, PCA is applied to a 2-μ s molecular dynamics simulation of hen egg-white lysozyme in aqueous solution. Then, the two-step RMA method with multiple evolution times is applied to the obtained principal components. The slow relaxation modes and corresponding relaxation times for the principal components are much improved by the second RMA.

The Paper Airplane Challenge: A Market Economy Simulation. Lesson Plan.

ERIC Educational Resources Information Center

Owens, Kimberly

This lesson plan features a classroom simulation that helps students understand the characteristics of a market economic system. The lesson plan states a purpose; cites student objectives; suggests a time duration; lists materials needed; and details a step-by-step teaching procedure. The "Paper Airplane Challenge" handout is attached. (BT)

Consistency of internal fluxes in a hydrological model running at multiple time steps

NASA Astrophysics Data System (ADS)

Ficchi, Andrea; Perrin, Charles; Andréassian, Vazken

2016-04-01

Improving hydrological models remains a difficult task and many ways can be explored, among which one can find the improvement of spatial representation, the search for more robust parametrization, the better formulation of some processes or the modification of model structures by trial-and-error procedure. Several past works indicate that model parameters and structure can be dependent on the modelling time step, and there is thus some rationale in investigating how a model behaves across various modelling time steps, to find solutions for improvements. Here we analyse the impact of data time step on the consistency of the internal fluxes of a rainfall-runoff model run at various time steps, by using a large data set of 240 catchments. To this end, fine time step hydro-climatic information at sub-hourly resolution is used as input of a parsimonious rainfall-runoff model (GR) that is run at eight different model time steps (from 6 minutes to one day). The initial structure of the tested model (i.e. the baseline) corresponds to the daily model GR4J (Perrin et al., 2003), adapted to be run at variable sub-daily time steps. The modelled fluxes considered are interception, actual evapotranspiration and intercatchment groundwater flows. Observations of these fluxes are not available, but the comparison of modelled fluxes at multiple time steps gives additional information for model identification. The joint analysis of flow simulation performance and consistency of internal fluxes at different time steps provides guidance to the identification of the model components that should be improved. Our analysis indicates that the baseline model structure is to be modified at sub-daily time steps to warrant the consistency and realism of the modelled fluxes. For the baseline model improvement, particular attention is devoted to the interception model component, whose output flux showed the strongest sensitivity to modelling time step. The dependency of the optimal model complexity on time step is also analysed. References: Perrin, C., Michel, C., Andréassian, V., 2003. Improvement of a parsimonious model for streamflow simulation. Journal of Hydrology, 279(1-4): 275-289. DOI:10.1016/S0022-1694(03)00225-7

Asynchronous machine rotor speed estimation using a tabulated numerical approach

NASA Astrophysics Data System (ADS)

Nguyen, Huu Phuc; De Miras, Jérôme; Charara, Ali; Eltabach, Mario; Bonnet, Stéphane

2017-12-01

This paper proposes a new method to estimate the rotor speed of the asynchronous machine by looking at the estimation problem as a nonlinear optimal control problem. The behavior of the nonlinear plant model is approximated off-line as a prediction map using a numerical one-step time discretization obtained from simulations. At each time-step, the speed of the induction machine is selected satisfying the dynamic fitting problem between the plant output and the predicted output, leading the system to adopt its dynamical behavior. Thanks to the limitation of the prediction horizon to a single time-step, the execution time of the algorithm can be completely bounded. It can thus easily be implemented and embedded into a real-time system to observe the speed of the real induction motor. Simulation results show the performance and robustness of the proposed estimator.

Emergent surgical airway: comparison of the three-step method and conventional cricothyroidotomy utilizing high-fidelity simulation.

PubMed

Quick, Jacob A; MacIntyre, Allan D; Barnes, Stephen L

2014-02-01

Surgical airway creation has a high potential for disaster. Conventional methods can be cumbersome and require special instruments. A simple method utilizing three steps and readily available equipment exists, but has yet to be adequately tested. Our objective was to compare conventional cricothyroidotomy with the three-step method utilizing high-fidelity simulation. Utilizing a high-fidelity simulator, 12 experienced flight nurses and paramedics performed both methods after a didactic lecture, simulator briefing, and demonstration of each technique. Six participants performed the three-step method first, and the remaining 6 performed the conventional method first. Each participant was filmed and timed. We analyzed videos with respect to the number of hand repositions, number of airway instrumentations, and technical complications. Times to successful completion were measured from incision to balloon inflation. The three-step method was completed faster (52.1 s vs. 87.3 s; p = 0.007) as compared with conventional surgical cricothyroidotomy. The two methods did not differ statistically regarding number of hand movements (3.75 vs. 5.25; p = 0.12) or instrumentations of the airway (1.08 vs. 1.33; p = 0.07). The three-step method resulted in 100% successful airway placement on the first attempt, compared with 75% of the conventional method (p = 0.11). Technical complications occurred more with the conventional method (33% vs. 0%; p = 0.05). The three-step method, using an elastic bougie with an endotracheal tube, was shown to require fewer total hand movements, took less time to complete, resulted in more successful airway placement, and had fewer complications compared with traditional cricothyroidotomy. Published by Elsevier Inc.

Performance Comparison of the Digital Neuromorphic Hardware SpiNNaker and the Neural Network Simulation Software NEST for a Full-Scale Cortical Microcircuit Model

PubMed Central

van Albada, Sacha J.; Rowley, Andrew G.; Senk, Johanna; Hopkins, Michael; Schmidt, Maximilian; Stokes, Alan B.; Lester, David R.; Diesmann, Markus; Furber, Steve B.

2018-01-01

The digital neuromorphic hardware SpiNNaker has been developed with the aim of enabling large-scale neural network simulations in real time and with low power consumption. Real-time performance is achieved with 1 ms integration time steps, and thus applies to neural networks for which faster time scales of the dynamics can be neglected. By slowing down the simulation, shorter integration time steps and hence faster time scales, which are often biologically relevant, can be incorporated. We here describe the first full-scale simulations of a cortical microcircuit with biological time scales on SpiNNaker. Since about half the synapses onto the neurons arise within the microcircuit, larger cortical circuits have only moderately more synapses per neuron. Therefore, the full-scale microcircuit paves the way for simulating cortical circuits of arbitrary size. With approximately 80, 000 neurons and 0.3 billion synapses, this model is the largest simulated on SpiNNaker to date. The scale-up is enabled by recent developments in the SpiNNaker software stack that allow simulations to be spread across multiple boards. Comparison with simulations using the NEST software on a high-performance cluster shows that both simulators can reach a similar accuracy, despite the fixed-point arithmetic of SpiNNaker, demonstrating the usability of SpiNNaker for computational neuroscience applications with biological time scales and large network size. The runtime and power consumption are also assessed for both simulators on the example of the cortical microcircuit model. To obtain an accuracy similar to that of NEST with 0.1 ms time steps, SpiNNaker requires a slowdown factor of around 20 compared to real time. The runtime for NEST saturates around 3 times real time using hybrid parallelization with MPI and multi-threading. However, achieving this runtime comes at the cost of increased power and energy consumption. The lowest total energy consumption for NEST is reached at around 144 parallel threads and 4.6 times slowdown. At this setting, NEST and SpiNNaker have a comparable energy consumption per synaptic event. Our results widen the application domain of SpiNNaker and help guide its development, showing that further optimizations such as synapse-centric network representation are necessary to enable real-time simulation of large biological neural networks. PMID:29875620

Modelling of Sub-daily Hydrological Processes Using Daily Time-Step Models: A Distribution Function Approach to Temporal Scaling

NASA Astrophysics Data System (ADS)

Kandel, D. D.; Western, A. W.; Grayson, R. B.

2004-12-01

Mismatches in scale between the fundamental processes, the model and supporting data are a major limitation in hydrologic modelling. Surface runoff generation via infiltration excess and the process of soil erosion are fundamentally short time-scale phenomena and their average behaviour is mostly determined by the short time-scale peak intensities of rainfall. Ideally, these processes should be simulated using time-steps of the order of minutes to appropriately resolve the effect of rainfall intensity variations. However, sub-daily data support is often inadequate and the processes are usually simulated by calibrating daily (or even coarser) time-step models. Generally process descriptions are not modified but rather effective parameter values are used to account for the effect of temporal lumping, assuming that the effect of the scale mismatch can be counterbalanced by tuning the parameter values at the model time-step of interest. Often this results in parameter values that are difficult to interpret physically. A similar approach is often taken spatially. This is problematic as these processes generally operate or interact non-linearly. This indicates a need for better techniques to simulate sub-daily processes using daily time-step models while still using widely available daily information. A new method applicable to many rainfall-runoff-erosion models is presented. The method is based on temporal scaling using statistical distributions of rainfall intensity to represent sub-daily intensity variations in a daily time-step model. This allows the effect of short time-scale nonlinear processes to be captured while modelling at a daily time-step, which is often attractive due to the wide availability of daily forcing data. The approach relies on characterising the rainfall intensity variation within a day using a cumulative distribution function (cdf). This cdf is then modified by various linear and nonlinear processes typically represented in hydrological and erosion models. The statistical description of sub-daily variability is thus propagated through the model, allowing the effects of variability to be captured in the simulations. This results in cdfs of various fluxes, the integration of which over a day gives respective daily totals. Using 42-plot-years of surface runoff and soil erosion data from field studies in different environments from Australia and Nepal, simulation results from this cdf approach are compared with the sub-hourly (2-minute for Nepal and 6-minute for Australia) and daily models having similar process descriptions. Significant improvements in the simulation of surface runoff and erosion are achieved, compared with a daily model that uses average daily rainfall intensities. The cdf model compares well with a sub-hourly time-step model. This suggests that the approach captures the important effects of sub-daily variability while utilizing commonly available daily information. It is also found that the model parameters are more robustly defined using the cdf approach compared with the effective values obtained at the daily scale. This suggests that the cdf approach may offer improved model transferability spatially (to other areas) and temporally (to other periods).

Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations

NASA Astrophysics Data System (ADS)

Bylaska, Eric J.; Weare, Jonathan Q.; Weare, John H.

2013-08-01

Parallel in time simulation algorithms are presented and applied to conventional molecular dynamics (MD) and ab initio molecular dynamics (AIMD) models of realistic complexity. Assuming that a forward time integrator, f (e.g., Verlet algorithm), is available to propagate the system from time ti (trajectory positions and velocities xi = (ri, vi)) to time ti + 1 (xi + 1) by xi + 1 = fi(xi), the dynamics problem spanning an interval from t0…tM can be transformed into a root finding problem, F(X) = [xi - f(x(i - 1)]i = 1, M = 0, for the trajectory variables. The root finding problem is solved using a variety of root finding techniques, including quasi-Newton and preconditioned quasi-Newton schemes that are all unconditionally convergent. The algorithms are parallelized by assigning a processor to each time-step entry in the columns of F(X). The relation of this approach to other recently proposed parallel in time methods is discussed, and the effectiveness of various approaches to solving the root finding problem is tested. We demonstrate that more efficient dynamical models based on simplified interactions or coarsening time-steps provide preconditioners for the root finding problem. However, for MD and AIMD simulations, such preconditioners are not required to obtain reasonable convergence and their cost must be considered in the performance of the algorithm. The parallel in time algorithms developed are tested by applying them to MD and AIMD simulations of size and complexity similar to those encountered in present day applications. These include a 1000 Si atom MD simulation using Stillinger-Weber potentials, and a HCl + 4H2O AIMD simulation at the MP2 level. The maximum speedup (serial execution time/parallel execution time) obtained by parallelizing the Stillinger-Weber MD simulation was nearly 3.0. For the AIMD MP2 simulations, the algorithms achieved speedups of up to 14.3. The parallel in time algorithms can be implemented in a distributed computing environment using very slow transmission control protocol/Internet protocol networks. Scripts written in Python that make calls to a precompiled quantum chemistry package (NWChem) are demonstrated to provide an actual speedup of 8.2 for a 2.5 ps AIMD simulation of HCl + 4H2O at the MP2/6-31G* level. Implemented in this way these algorithms can be used for long time high-level AIMD simulations at a modest cost using machines connected by very slow networks such as WiFi, or in different time zones connected by the Internet. The algorithms can also be used with programs that are already parallel. Using these algorithms, we are able to reduce the cost of a MP2/6-311++G(2d,2p) simulation that had reached its maximum possible speedup in the parallelization of the electronic structure calculation from 32 s/time step to 6.9 s/time step.

Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations.

PubMed

Bylaska, Eric J; Weare, Jonathan Q; Weare, John H

2013-08-21

Parallel in time simulation algorithms are presented and applied to conventional molecular dynamics (MD) and ab initio molecular dynamics (AIMD) models of realistic complexity. Assuming that a forward time integrator, f (e.g., Verlet algorithm), is available to propagate the system from time ti (trajectory positions and velocities xi = (ri, vi)) to time ti + 1 (xi + 1) by xi + 1 = fi(xi), the dynamics problem spanning an interval from t0[ellipsis (horizontal)]tM can be transformed into a root finding problem, F(X) = [xi - f(x(i - 1)]i = 1, M = 0, for the trajectory variables. The root finding problem is solved using a variety of root finding techniques, including quasi-Newton and preconditioned quasi-Newton schemes that are all unconditionally convergent. The algorithms are parallelized by assigning a processor to each time-step entry in the columns of F(X). The relation of this approach to other recently proposed parallel in time methods is discussed, and the effectiveness of various approaches to solving the root finding problem is tested. We demonstrate that more efficient dynamical models based on simplified interactions or coarsening time-steps provide preconditioners for the root finding problem. However, for MD and AIMD simulations, such preconditioners are not required to obtain reasonable convergence and their cost must be considered in the performance of the algorithm. The parallel in time algorithms developed are tested by applying them to MD and AIMD simulations of size and complexity similar to those encountered in present day applications. These include a 1000 Si atom MD simulation using Stillinger-Weber potentials, and a HCl + 4H2O AIMD simulation at the MP2 level. The maximum speedup (serial execution/timeparallel execution time) obtained by parallelizing the Stillinger-Weber MD simulation was nearly 3.0. For the AIMD MP2 simulations, the algorithms achieved speedups of up to 14.3. The parallel in time algorithms can be implemented in a distributed computing environment using very slow transmission control protocol/Internet protocol networks. Scripts written in Python that make calls to a precompiled quantum chemistry package (NWChem) are demonstrated to provide an actual speedup of 8.2 for a 2.5 ps AIMD simulation of HCl + 4H2O at the MP2/6-31G* level. Implemented in this way these algorithms can be used for long time high-level AIMD simulations at a modest cost using machines connected by very slow networks such as WiFi, or in different time zones connected by the Internet. The algorithms can also be used with programs that are already parallel. Using these algorithms, we are able to reduce the cost of a MP2/6-311++G(2d,2p) simulation that had reached its maximum possible speedup in the parallelization of the electronic structure calculation from 32 s/time step to 6.9 s/time step.

Generalized Green's function molecular dynamics for canonical ensemble simulations

NASA Astrophysics Data System (ADS)

Coluci, V. R.; Dantas, S. O.; Tewary, V. K.

2018-05-01

The need of small integration time steps (˜1 fs) in conventional molecular dynamics simulations is an important issue that inhibits the study of physical, chemical, and biological systems in real timescales. Additionally, to simulate those systems in contact with a thermal bath, thermostating techniques are usually applied. In this work, we generalize the Green's function molecular dynamics technique to allow simulations within the canonical ensemble. By applying this technique to one-dimensional systems, we were able to correctly describe important thermodynamic properties such as the temperature fluctuations, the temperature distribution, and the velocity autocorrelation function. We show that the proposed technique also allows the use of time steps one order of magnitude larger than those typically used in conventional molecular dynamics simulations. We expect that this technique can be used in long-timescale molecular dynamics simulations.

Advanced time integration algorithms for dislocation dynamics simulations of work hardening

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

Sills, Ryan B.; Aghaei, Amin; Cai, Wei

Efficient time integration is a necessity for dislocation dynamics simulations of work hardening to achieve experimentally relevant strains. In this work, an efficient time integration scheme using a high order explicit method with time step subcycling and a newly-developed collision detection algorithm are evaluated. First, time integrator performance is examined for an annihilating Frank–Read source, showing the effects of dislocation line collision. The integrator with subcycling is found to significantly out-perform other integration schemes. The performance of the time integration and collision detection algorithms is then tested in a work hardening simulation. The new algorithms show a 100-fold speed-up relativemore » to traditional schemes. As a result, subcycling is shown to improve efficiency significantly while maintaining an accurate solution, and the new collision algorithm allows an arbitrarily large time step size without missing collisions.« less

Advanced time integration algorithms for dislocation dynamics simulations of work hardening

DOE PAGES

Sills, Ryan B.; Aghaei, Amin; Cai, Wei

2016-04-25

Efficient time integration is a necessity for dislocation dynamics simulations of work hardening to achieve experimentally relevant strains. In this work, an efficient time integration scheme using a high order explicit method with time step subcycling and a newly-developed collision detection algorithm are evaluated. First, time integrator performance is examined for an annihilating Frank–Read source, showing the effects of dislocation line collision. The integrator with subcycling is found to significantly out-perform other integration schemes. The performance of the time integration and collision detection algorithms is then tested in a work hardening simulation. The new algorithms show a 100-fold speed-up relativemore » to traditional schemes. As a result, subcycling is shown to improve efficiency significantly while maintaining an accurate solution, and the new collision algorithm allows an arbitrarily large time step size without missing collisions.« less

Real-time video communication improves provider performance in a simulated neonatal resuscitation.

PubMed

Fang, Jennifer L; Carey, William A; Lang, Tara R; Lohse, Christine M; Colby, Christopher E

2014-11-01

To determine if a real-time audiovisual link with a neonatologist, termed video-assisted resuscitation or VAR, improves provider performance during a simulated neonatal resuscitation scenario. Using high-fidelity simulation, 46 study participants were presented with a neonatal resuscitation scenario. The control group performed independently, while the intervention group utilized VAR. Time to effective ventilation was compared using Wilcoxon rank sum tests. Providers' use of the corrective steps for ineffective ventilation per the NRP algorithm was compared using Cochran-Armitage trend tests. The time needed to establish effective ventilation was significantly reduced in the intervention group when compared to the control group (mean time 2 min 42 s versus 4 min 11 s, p<0.001). In the setting of ineffective ventilation, only 35% of control subjects used three or more of the first five corrective steps and none of them used all five steps. Providers in the control group most frequently neglected to open the mouth and increase positive pressure. In contrast, all of those in the intervention group used all of the first five corrective steps, p<0.001. All participants in the control group decided to intubate the infant to establish effective ventilation, compared to none in the intervention group, p<0.001. Using VAR during a simulated neonatal resuscitation scenario significantly reduces the time to establish effective ventilation and improves provider adherence to NRP guidelines. This technology may be a means for regional centers to support local providers during a neonatal emergency to improve patient safety and improve neonatal outcomes. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations

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

Bylaska, Eric J.; Weare, Jonathan Q.; Weare, John H.

2013-08-21

Parallel in time simulation algorithms are presented and applied to conventional molecular dynamics (MD) and ab initio molecular dynamics (AIMD) models of realistic complexity. Assuming that a forward time integrator, f , (e.g. Verlet algorithm) is available to propagate the system from time ti (trajectory positions and velocities xi = (ri; vi)) to time ti+1 (xi+1) by xi+1 = fi(xi), the dynamics problem spanning an interval from t0 : : : tM can be transformed into a root finding problem, F(X) = [xi - f (x(i-1)]i=1;M = 0, for the trajectory variables. The root finding problem is solved using amore » variety of optimization techniques, including quasi-Newton and preconditioned quasi-Newton optimization schemes that are all unconditionally convergent. The algorithms are parallelized by assigning a processor to each time-step entry in the columns of F(X). The relation of this approach to other recently proposed parallel in time methods is discussed and the effectiveness of various approaches to solving the root finding problem are tested. We demonstrate that more efficient dynamical models based on simplified interactions or coarsening time-steps provide preconditioners for the root finding problem. However, for MD and AIMD simulations such preconditioners are not required to obtain reasonable convergence and their cost must be considered in the performance of the algorithm. The parallel in time algorithms developed are tested by applying them to MD and AIMD simulations of size and complexity similar to those encountered in present day applications. These include a 1000 Si atom MD simulation using Stillinger-Weber potentials, and a HCl+4H2O AIMD simulation at the MP2 level. The maximum speedup obtained by parallelizing the Stillinger-Weber MD simulation was nearly 3.0. For the AIMD MP2 simulations the algorithms achieved speedups of up to 14.3. The parallel in time algorithms can be implemented in a distributed computing environment using very slow TCP/IP networks. Scripts written in Python that make calls to a precompiled quantum chemistry package (NWChem) are demonstrated to provide an actual speedup of 8.2 for a 2.5 ps AIMD simulation of HCl+4H2O at the MP2/6-31G* level. Implemented in this way these algorithms can be used for long time high-level AIMD simulations at a modest cost using machines connected by very slow networks such as WiFi, or in different time zones connected by the Internet. The algorithms can also be used with programs that are already parallel. By using these algorithms we are able to reduce the cost of a MP2/6-311++G(2d,2p) simulation that had reached its maximum possible speedup in the parallelization of the electronic structure calculation from 32 seconds per time step to 6.9 seconds per time step.« less

Simulation methods with extended stability for stiff biochemical Kinetics.

PubMed

Rué, Pau; Villà-Freixa, Jordi; Burrage, Kevin

2010-08-11

With increasing computer power, simulating the dynamics of complex systems in chemistry and biology is becoming increasingly routine. The modelling of individual reactions in (bio)chemical systems involves a large number of random events that can be simulated by the stochastic simulation algorithm (SSA). The key quantity is the step size, or waiting time, tau, whose value inversely depends on the size of the propensities of the different channel reactions and which needs to be re-evaluated after every firing event. Such a discrete event simulation may be extremely expensive, in particular for stiff systems where tau can be very short due to the fast kinetics of some of the channel reactions. Several alternative methods have been put forward to increase the integration step size. The so-called tau-leap approach takes a larger step size by allowing all the reactions to fire, from a Poisson or Binomial distribution, within that step. Although the expected value for the different species in the reactive system is maintained with respect to more precise methods, the variance at steady state can suffer from large errors as tau grows. In this paper we extend Poisson tau-leap methods to a general class of Runge-Kutta (RK) tau-leap methods. We show that with the proper selection of the coefficients, the variance of the extended tau-leap can be well-behaved, leading to significantly larger step sizes. The benefit of adapting the extended method to the use of RK frameworks is clear in terms of speed of calculation, as the number of evaluations of the Poisson distribution is still one set per time step, as in the original tau-leap method. The approach paves the way to explore new multiscale methods to simulate (bio)chemical systems.

Reactive molecular dynamics simulation of solid nitromethane impact on (010) surfaces induced and nonimpact thermal decomposition.

PubMed

Guo, Feng; Cheng, Xin-lu; Zhang, Hong

2012-04-12

Which is the first step in the decomposition process of nitromethane is a controversial issue, proton dissociation or C-N bond scission. We applied reactive force field (ReaxFF) molecular dynamics to probe the initial decomposition mechanisms of nitromethane. By comparing the impact on (010) surfaces and without impact (only heating) for nitromethane simulations, we found that proton dissociation is the first step of the pyrolysis of nitromethane, and the C-N bond decomposes in the same time scale as in impact simulations, but in the nonimpact simulation, C-N bond dissociation takes place at a later time. At the end of these simulations, a large number of clusters are formed. By analyzing the trajectories, we discussed the role of the hydrogen bond in the initial process of nitromethane decompositions, the intermediates observed in the early time of the simulations, and the formation of clusters that consisted of C-N-C-N chain/ring structures.

An efficient and reliable predictive method for fluidized bed simulation

DOE PAGES

Lu, Liqiang; Benyahia, Sofiane; Li, Tingwen

2017-06-13

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

An efficient and reliable predictive method for fluidized bed simulation

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

Lu, Liqiang; Benyahia, Sofiane; Li, Tingwen

2017-06-29

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

Optimal subinterval selection approach for power system transient stability simulation

DOE PAGES

Kim, Soobae; Overbye, Thomas J.

2015-10-21

Power system transient stability analysis requires an appropriate integration time step to avoid numerical instability as well as to reduce computational demands. For fast system dynamics, which vary more rapidly than what the time step covers, a fraction of the time step, called a subinterval, is used. However, the optimal value of this subinterval is not easily determined because the analysis of the system dynamics might be required. This selection is usually made from engineering experiences, and perhaps trial and error. This paper proposes an optimal subinterval selection approach for power system transient stability analysis, which is based on modalmore » analysis using a single machine infinite bus (SMIB) system. Fast system dynamics are identified with the modal analysis and the SMIB system is used focusing on fast local modes. An appropriate subinterval time step from the proposed approach can reduce computational burden and achieve accurate simulation responses as well. As a result, the performance of the proposed method is demonstrated with the GSO 37-bus system.« less

Cosimulation of embedded system using RTOS software simulator

NASA Astrophysics Data System (ADS)

Wang, Shihao; Duan, Zhigang; Liu, Mingye

2003-09-01

Embedded system design often employs co-simulation to verify system's function; one efficient verification tool of software is Instruction Set Simulator (ISS). As a full functional model of target CPU, ISS interprets instruction of embedded software step by step, which usually is time-consuming since it simulates at low-level. Hence ISS often becomes the bottleneck of co-simulation in a complicated system. In this paper, a new software verification tools, the RTOS software simulator (RSS) was presented. The mechanism of its operation was described in a full details. In RSS method, RTOS API is extended and hardware simulator driver is adopted to deal with data-exchange and synchronism between the two simulators.

Efficient and accurate time-stepping schemes for integrate-and-fire neuronal networks.

PubMed

Shelley, M J; Tao, L

2001-01-01

To avoid the numerical errors associated with resetting the potential following a spike in simulations of integrate-and-fire neuronal networks, Hansel et al. and Shelley independently developed a modified time-stepping method. Their particular scheme consists of second-order Runge-Kutta time-stepping, a linear interpolant to find spike times, and a recalibration of postspike potential using the spike times. Here we show analytically that such a scheme is second order, discuss the conditions under which efficient, higher-order algorithms can be constructed to treat resets, and develop a modified fourth-order scheme. To support our analysis, we simulate a system of integrate-and-fire conductance-based point neurons with all-to-all coupling. For six-digit accuracy, our modified Runge-Kutta fourth-order scheme needs a time-step of Delta(t) = 0.5 x 10(-3) seconds, whereas to achieve comparable accuracy using a recalibrated second-order or a first-order algorithm requires time-steps of 10(-5) seconds or 10(-9) seconds, respectively. Furthermore, since the cortico-cortical conductances in standard integrate-and-fire neuronal networks do not depend on the value of the membrane potential, we can attain fourth-order accuracy with computational costs normally associated with second-order schemes.

Real-Time Visualization of an HPF-based CFD Simulation

NASA Technical Reports Server (NTRS)

Kremenetsky, Mark; Vaziri, Arsi; Haimes, Robert; Chancellor, Marisa K. (Technical Monitor)

1996-01-01

Current time-dependent CFD simulations produce very large multi-dimensional data sets at each time step. The visual analysis of computational results are traditionally performed by post processing the static data on graphics workstations. We present results from an alternate approach in which we analyze the simulation data in situ on each processing node at the time of simulation. The locally analyzed results, usually more economical and in a reduced form, are then combined and sent back for visualization on a graphics workstation.

Analysis of Time Filters in Multistep Methods

NASA Astrophysics Data System (ADS)

Hurl, Nicholas

Geophysical ow simulations have evolved sophisticated implicit-explicit time stepping methods (based on fast-slow wave splittings) followed by time filters to control any unstable models that result. Time filters are modular and parallel. Their effect on stability of the overall process has been tested in numerous simulations, but never analyzed. Stability is proven herein for the Crank-Nicolson Leapfrog (CNLF) method with the Robert-Asselin (RA) time filter and for the Crank-Nicolson Leapfrog method with the Robert-Asselin-Williams (RAW) time filter for systems by energy methods. We derive an equivalent multistep method for CNLF+RA and CNLF+RAW and stability regions are obtained. The time step restriction for energy stability of CNLF+RA is smaller than CNLF and CNLF+RAW time step restriction is even smaller. Numerical tests find that RA and RAW add numerical dissipation. This thesis also shows that all modes of the Crank-Nicolson Leap Frog (CNLF) method are asymptotically stable under the standard timestep condition.

Statistical Trajectory Estimation Program (STEP) implementation for BLDT post flight trajectory simulation

NASA Technical Reports Server (NTRS)

Shields, W. E.

1973-01-01

Tests were conducted to provide flight conditions for qualifying the Viking Decelerator System in a simulated Mars environment. A balloon launched decelerator test (BLDT) vehicle which has an external shape similar to the actual Mars Viking Lander Capsule was used so that the decelerator would be deployed in the wake of a blunt body. An effort was made to simulate the BLDT vehicle flights from the time they were dropped from the balloon, through decelerator deployment, until stable decelerator conditions were reached. The procedure used to simulate these flights using the Statistical Trajectory Estimation Program (STEP) is discussed. Using primarily ground-based position radar and vehicle onboard rate gyro and accelerometer data, the STEP produces a minimum variance solution of the vehicle trajectory and calculates vehicle attitude histories. Using film from cameras in the vehicle along with a computer program, attitude histories for portions of the flight before and after decelerator deployment were calculated independent of the STEP simulation. With the assumption that the vehicle motions derived from camera data are accurate, a comparison reveals that STEP was able to simulate vehicle motions for all flights both before and after decelerator deployment.

A Step-by-Step Framework on Discrete Events Simulation in Emergency Department; A Systematic Review.

PubMed

Dehghani, Mahsa; Moftian, Nazila; Rezaei-Hachesu, Peyman; Samad-Soltani, Taha

2017-04-01

To systematically review the current literature of simulation in healthcare including the structured steps in the emergency healthcare sector by proposing a framework for simulation in the emergency department. For the purpose of collecting the data, PubMed and ACM databases were used between the years 2003 and 2013. The inclusion criteria were to select English-written articles available in full text with the closest objectives from among a total of 54 articles retrieved from the databases. Subsequently, 11 articles were selected for further analysis. The studies focused on the reduction of waiting time and patient stay, optimization of resources allocation, creation of crisis and maximum demand scenarios, identification of overcrowding bottlenecks, investigation of the impact of other systems on the existing system, and improvement of the system operations and functions. Subsequently, 10 simulation steps were derived from the relevant studies after an expert's evaluation. The 10-steps approach proposed on the basis of the selected studies provides simulation and planning specialists with a structured method for both analyzing problems and choosing best-case scenarios. Moreover, following this framework systematically enables the development of design processes as well as software implementation of simulation problems.

Addressing Spatial Dependence Bias in Climate Model Simulations—An Independent Component Analysis Approach

NASA Astrophysics Data System (ADS)

Nahar, Jannatun; Johnson, Fiona; Sharma, Ashish

2018-02-01

Conventional bias correction is usually applied on a grid-by-grid basis, meaning that the resulting corrections cannot address biases in the spatial distribution of climate variables. To solve this problem, a two-step bias correction method is proposed here to correct time series at multiple locations conjointly. The first step transforms the data to a set of statistically independent univariate time series, using a technique known as independent component analysis (ICA). The mutually independent signals can then be bias corrected as univariate time series and back-transformed to improve the representation of spatial dependence in the data. The spatially corrected data are then bias corrected at the grid scale in the second step. The method has been applied to two CMIP5 General Circulation Model simulations for six different climate regions of Australia for two climate variables—temperature and precipitation. The results demonstrate that the ICA-based technique leads to considerable improvements in temperature simulations with more modest improvements in precipitation. Overall, the method results in current climate simulations that have greater equivalency in space and time with observational data.

Uncertainty analysis of gross primary production partitioned from net ecosystem exchange measurements

NASA Astrophysics Data System (ADS)

Raj, Rahul; Hamm, Nicholas Alexander Samuel; van der Tol, Christiaan; Stein, Alfred

2016-03-01

Gross primary production (GPP) can be separated from flux tower measurements of net ecosystem exchange (NEE) of CO2. This is used increasingly to validate process-based simulators and remote-sensing-derived estimates of simulated GPP at various time steps. Proper validation includes the uncertainty associated with this separation. In this study, uncertainty assessment was done in a Bayesian framework. It was applied to data from the Speulderbos forest site, The Netherlands. We estimated the uncertainty in GPP at half-hourly time steps, using a non-rectangular hyperbola (NRH) model for its separation from the flux tower measurements. The NRH model provides a robust empirical relationship between radiation and GPP. It includes the degree of curvature of the light response curve, radiation and temperature. Parameters of the NRH model were fitted to the measured NEE data for every 10-day period during the growing season (April to October) in 2009. We defined the prior distribution of each NRH parameter and used Markov chain Monte Carlo (MCMC) simulation to estimate the uncertainty in the separated GPP from the posterior distribution at half-hourly time steps. This time series also allowed us to estimate the uncertainty at daily time steps. We compared the informative with the non-informative prior distributions of the NRH parameters and found that both choices produced similar posterior distributions of GPP. This will provide relevant and important information for the validation of process-based simulators in the future. Furthermore, the obtained posterior distributions of NEE and the NRH parameters are of interest for a range of applications.

[Collaborative application of BEPS at different time steps.

PubMed

Lu, Wei; Fan, Wen Yi; Tian, Tian

2016-09-01

BEPSHourly is committed to simulate the ecological and physiological process of vegetation at hourly time steps, and is often applied to analyze the diurnal change of gross primary productivity (GPP), net primary productivity (NPP) at site scale because of its more complex model structure and time-consuming solving process. However, daily photosynthetic rate calculation in BEPSDaily model is simpler and less time-consuming, not involving many iterative processes. It is suitable for simulating the regional primary productivity and analyzing the spatial distribution of regional carbon sources and sinks. According to the characteristics and applicability of BEPSDaily and BEPSHourly models, this paper proposed a method of collaborative application of BEPS at daily and hourly time steps. Firstly, BEPSHourly was used to optimize the main photosynthetic parameters: the maximum rate of carboxylation (V c max ) and the maximum rate of photosynthetic electron transport (J max ) at site scale, and then the two optimized parameters were introduced into BEPSDaily model to estimate regional NPP at regional scale. The results showed that optimization of the main photosynthesis parameters based on the flux data could improve the simulate ability of the model. The primary productivity of different forest types in descending order was deciduous broad-leaved forest, mixed forest, coniferous forest in 2011. The collaborative application of carbon cycle models at different steps proposed in this study could effectively optimize the main photosynthesis parameters V c max and J max , simulate the monthly averaged diurnal GPP, NPP, calculate the regional NPP, and analyze the spatial distribution of regional carbon sources and sinks.

Unstructured grid methods for the simulation of 3D transient flows

NASA Technical Reports Server (NTRS)

Morgan, K.; Peraire, J.; Peiro, J.

1994-01-01

A description of the research work undertaken under NASA Research Grant NAGW-2962 has been given. Basic algorithmic development work, undertaken for the simulation of steady three dimensional inviscid flow, has been used as the basis for the construction of a procedure for the simulation of truly transient flows in three dimensions. To produce a viable procedure for implementation on the current generation of computers, moving boundary components are simulated by fixed boundaries plus a suitably modified boundary condition. Computational efficiency is increased by the use of an implicit time stepping scheme in which the equation system is solved by explicit multistage time stepping with multigrid acceleration. The viability of the proposed approach has been demonstrated by considering the application of the procedure to simulation of a transonic flow over an oscillating ONERA M6 wing.

Uncertainty analysis of gross primary production partitioned from net ecosystem exchange measurements

NASA Astrophysics Data System (ADS)

Raj, R.; Hamm, N. A. S.; van der Tol, C.; Stein, A.

2015-08-01

Gross primary production (GPP), separated from flux tower measurements of net ecosystem exchange (NEE) of CO2, is used increasingly to validate process-based simulators and remote sensing-derived estimates of simulated GPP at various time steps. Proper validation should include the uncertainty associated with this separation at different time steps. This can be achieved by using a Bayesian framework. In this study, we estimated the uncertainty in GPP at half hourly time steps. We used a non-rectangular hyperbola (NRH) model to separate GPP from flux tower measurements of NEE at the Speulderbos forest site, The Netherlands. The NRH model included the variables that influence GPP, in particular radiation, and temperature. In addition, the NRH model provided a robust empirical relationship between radiation and GPP by including the degree of curvature of the light response curve. Parameters of the NRH model were fitted to the measured NEE data for every 10-day period during the growing season (April to October) in 2009. Adopting a Bayesian approach, we defined the prior distribution of each NRH parameter. Markov chain Monte Carlo (MCMC) simulation was used to update the prior distribution of each NRH parameter. This allowed us to estimate the uncertainty in the separated GPP at half-hourly time steps. This yielded the posterior distribution of GPP at each half hour and allowed the quantification of uncertainty. The time series of posterior distributions thus obtained allowed us to estimate the uncertainty at daily time steps. We compared the informative with non-informative prior distributions of the NRH parameters. The results showed that both choices of prior produced similar posterior distributions GPP. This will provide relevant and important information for the validation of process-based simulators in the future. Furthermore, the obtained posterior distributions of NEE and the NRH parameters are of interest for a range of applications.

Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations

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

Bylaska, Eric J., E-mail: Eric.Bylaska@pnnl.gov; Weare, Jonathan Q., E-mail: weare@uchicago.edu; Weare, John H., E-mail: jweare@ucsd.edu

2013-08-21

Parallel in time simulation algorithms are presented and applied to conventional molecular dynamics (MD) and ab initio molecular dynamics (AIMD) models of realistic complexity. Assuming that a forward time integrator, f (e.g., Verlet algorithm), is available to propagate the system from time t{sub i} (trajectory positions and velocities x{sub i} = (r{sub i}, v{sub i})) to time t{sub i+1} (x{sub i+1}) by x{sub i+1} = f{sub i}(x{sub i}), the dynamics problem spanning an interval from t{sub 0}…t{sub M} can be transformed into a root finding problem, F(X) = [x{sub i} − f(x{sub (i−1})]{sub i} {sub =1,M} = 0, for themore » trajectory variables. The root finding problem is solved using a variety of root finding techniques, including quasi-Newton and preconditioned quasi-Newton schemes that are all unconditionally convergent. The algorithms are parallelized by assigning a processor to each time-step entry in the columns of F(X). The relation of this approach to other recently proposed parallel in time methods is discussed, and the effectiveness of various approaches to solving the root finding problem is tested. We demonstrate that more efficient dynamical models based on simplified interactions or coarsening time-steps provide preconditioners for the root finding problem. However, for MD and AIMD simulations, such preconditioners are not required to obtain reasonable convergence and their cost must be considered in the performance of the algorithm. The parallel in time algorithms developed are tested by applying them to MD and AIMD simulations of size and complexity similar to those encountered in present day applications. These include a 1000 Si atom MD simulation using Stillinger-Weber potentials, and a HCl + 4H{sub 2}O AIMD simulation at the MP2 level. The maximum speedup ((serial execution time)/(parallel execution time) ) obtained by parallelizing the Stillinger-Weber MD simulation was nearly 3.0. For the AIMD MP2 simulations, the algorithms achieved speedups of up to 14.3. The parallel in time algorithms can be implemented in a distributed computing environment using very slow transmission control protocol/Internet protocol networks. Scripts written in Python that make calls to a precompiled quantum chemistry package (NWChem) are demonstrated to provide an actual speedup of 8.2 for a 2.5 ps AIMD simulation of HCl + 4H{sub 2}O at the MP2/6-31G* level. Implemented in this way these algorithms can be used for long time high-level AIMD simulations at a modest cost using machines connected by very slow networks such as WiFi, or in different time zones connected by the Internet. The algorithms can also be used with programs that are already parallel. Using these algorithms, we are able to reduce the cost of a MP2/6-311++G(2d,2p) simulation that had reached its maximum possible speedup in the parallelization of the electronic structure calculation from 32 s/time step to 6.9 s/time step.« less

Adaptive temporal refinement in injection molding

NASA Astrophysics Data System (ADS)

Karyofylli, Violeta; Schmitz, Mauritius; Hopmann, Christian; Behr, Marek

2018-05-01

Mold filling is an injection molding stage of great significance, because many defects of the plastic components (e.g. weld lines, burrs or insufficient filling) can occur during this process step. Therefore, it plays an important role in determining the quality of the produced parts. Our goal is the temporal refinement in the vicinity of the evolving melt front, in the context of 4D simplex-type space-time grids [1, 2]. This novel discretization method has an inherent flexibility to employ completely unstructured meshes with varying levels of resolution both in spatial dimensions and in the time dimension, thus allowing the use of local time-stepping during the simulations. This can lead to a higher simulation precision, while preserving calculation efficiency. A 3D benchmark case, which concerns the filling of a plate-shaped geometry, is used for verifying our numerical approach [3]. The simulation results obtained with the fully unstructured space-time discretization are compared to those obtained with the standard space-time method and to Moldflow simulation results. This example also serves for providing reliable timing measurements and the efficiency aspects of the filling simulation of complex 3D molds while applying adaptive temporal refinement.

A permeation theory for single-file ion channels: one- and two-step models.

PubMed

Nelson, Peter Hugo

2011-04-28

How many steps are required to model permeation through ion channels? This question is investigated by comparing one- and two-step models of permeation with experiment and MD simulation for the first time. In recent MD simulations, the observed permeation mechanism was identified as resembling a Hodgkin and Keynes knock-on mechanism with one voltage-dependent rate-determining step [Jensen et al., PNAS 107, 5833 (2010)]. These previously published simulation data are fitted to a one-step knock-on model that successfully explains the highly non-Ohmic current-voltage curve observed in the simulation. However, these predictions (and the simulations upon which they are based) are not representative of real channel behavior, which is typically Ohmic at low voltages. A two-step association/dissociation (A/D) model is then compared with experiment for the first time. This two-parameter model is shown to be remarkably consistent with previously published permeation experiments through the MaxiK potassium channel over a wide range of concentrations and positive voltages. The A/D model also provides a first-order explanation of permeation through the Shaker potassium channel, but it does not explain the asymmetry observed experimentally. To address this, a new asymmetric variant of the A/D model is developed using the present theoretical framework. It includes a third parameter that represents the value of the "permeation coordinate" (fractional electric potential energy) corresponding to the triply occupied state n of the channel. This asymmetric A/D model is fitted to published permeation data through the Shaker potassium channel at physiological concentrations, and it successfully predicts qualitative changes in the negative current-voltage data (including a transition to super-Ohmic behavior) based solely on a fit to positive-voltage data (that appear linear). The A/D model appears to be qualitatively consistent with a large group of published MD simulations, but no quantitative comparison has yet been made. The A/D model makes a network of predictions for how the elementary steps and the channel occupancy vary with both concentration and voltage. In addition, the proposed theoretical framework suggests a new way of plotting the energetics of the simulated system using a one-dimensional permeation coordinate that uses electric potential energy as a metric for the net fractional progress through the permeation mechanism. This approach has the potential to provide a quantitative connection between atomistic simulations and permeation experiments for the first time.

Study of Ion Beam Forming Process in Electric Thruster Using 3D FEM Simulation

NASA Astrophysics Data System (ADS)

Huang, Tao; Jin, Xiaolin; Hu, Quan; Li, Bin; Yang, Zhonghai

2015-11-01

There are two algorithms to simulate the process of ion beam forming in electric thruster. The one is electrostatic steady state algorithm. Firstly, an assumptive surface, which is enough far from the accelerator grids, launches the ion beam. Then the current density is calculated by theory formula. Secondly these particles are advanced one by one according to the equations of the motions of ions until they are out of the computational region. Thirdly, the electrostatic potential is recalculated and updated by solving Poisson Equation. At the end, the convergence is tested to determine whether the calculation should continue. The entire process will be repeated until the convergence is reached. Another one is time-depended PIC algorithm. In a global time step, we assumed that some new particles would be produced in the simulation domain and its distribution of position and velocity were certain. All of the particles that are still in the system will be advanced every local time steps. Typically, we set the local time step low enough so that the particle needs to be advanced about five times to move the distance of the edge of the element in which the particle is located.

Kinetic energy definition in velocity Verlet integration for accurate pressure evaluation

NASA Astrophysics Data System (ADS)

Jung, Jaewoon; Kobayashi, Chigusa; Sugita, Yuji

2018-04-01

In molecular dynamics (MD) simulations, a proper definition of kinetic energy is essential for controlling pressure as well as temperature in the isothermal-isobaric condition. The virial theorem provides an equation that connects the average kinetic energy with the product of particle coordinate and force. In this paper, we show that the theorem is satisfied in MD simulations with a larger time step and holonomic constraints of bonds, only when a proper definition of kinetic energy is used. We provide a novel definition of kinetic energy, which is calculated from velocities at the half-time steps (t - Δt/2 and t + Δt/2) in the velocity Verlet integration method. MD simulations of a 1,2-dispalmitoyl-sn-phosphatidylcholine (DPPC) lipid bilayer and a water box using the kinetic energy definition could reproduce the physical properties in the isothermal-isobaric condition properly. We also develop a multiple time step (MTS) integration scheme with the kinetic energy definition. MD simulations with the MTS integration for the DPPC and water box systems provided the same quantities as the velocity Verlet integration method, even when the thermostat and barostat are updated less frequently.

Kinetic energy definition in velocity Verlet integration for accurate pressure evaluation.

PubMed

Jung, Jaewoon; Kobayashi, Chigusa; Sugita, Yuji

2018-04-28

In molecular dynamics (MD) simulations, a proper definition of kinetic energy is essential for controlling pressure as well as temperature in the isothermal-isobaric condition. The virial theorem provides an equation that connects the average kinetic energy with the product of particle coordinate and force. In this paper, we show that the theorem is satisfied in MD simulations with a larger time step and holonomic constraints of bonds, only when a proper definition of kinetic energy is used. We provide a novel definition of kinetic energy, which is calculated from velocities at the half-time steps (t - Δt/2 and t + Δt/2) in the velocity Verlet integration method. MD simulations of a 1,2-dispalmitoyl-sn-phosphatidylcholine (DPPC) lipid bilayer and a water box using the kinetic energy definition could reproduce the physical properties in the isothermal-isobaric condition properly. We also develop a multiple time step (MTS) integration scheme with the kinetic energy definition. MD simulations with the MTS integration for the DPPC and water box systems provided the same quantities as the velocity Verlet integration method, even when the thermostat and barostat are updated less frequently.

The constant displacement scheme for tracking particles in heterogeneous aquifers

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

Wen, X.H.; Gomez-Hernandez, J.J.

1996-01-01

Simulation of mass transport by particle tracking or random walk in highly heterogeneous media may be inefficient from a computational point of view if the traditional constant time step scheme is used. A new scheme which adjusts automatically the time step for each particle according to the local pore velocity, so that each particle always travels a constant distance, is shown to be computationally faster for the same degree of accuracy than the constant time step method. Using the constant displacement scheme, transport calculations in a 2-D aquifer model, with nature log-transmissivity variance of 4, can be 8.6 times fastermore » than using the constant time step scheme.« less

A new unconditionally stable and consistent quasi-analytical in-stream water quality solution scheme for CSTR-based water quality simulators

NASA Astrophysics Data System (ADS)

Woldegiorgis, Befekadu Taddesse; van Griensven, Ann; Pereira, Fernando; Bauwens, Willy

2017-06-01

Most common numerical solutions used in CSTR-based in-stream water quality simulators are susceptible to instabilities and/or solution inconsistencies. Usually, they cope with instability problems by adopting computationally expensive small time steps. However, some simulators use fixed computation time steps and hence do not have the flexibility to do so. This paper presents a novel quasi-analytical solution for CSTR-based water quality simulators of an unsteady system. The robustness of the new method is compared with the commonly used fourth-order Runge-Kutta methods, the Euler method and three versions of the SWAT model (SWAT2012, SWAT-TCEQ, and ESWAT). The performance of each method is tested for different hypothetical experiments. Besides the hypothetical data, a real case study is used for comparison. The growth factors we derived as stability measures for the different methods and the R-factor—considered as a consistency measure—turned out to be very useful for determining the most robust method. The new method outperformed all the numerical methods used in the hypothetical comparisons. The application for the Zenne River (Belgium) shows that the new method provides stable and consistent BOD simulations whereas the SWAT2012 model is shown to be unstable for the standard daily computation time step. The new method unconditionally simulates robust solutions. Therefore, it is a reliable scheme for CSTR-based water quality simulators that use first-order reaction formulations.

Short‐term time step convergence in a climate model

PubMed Central

Rasch, Philip J.; Taylor, Mark A.; Jablonowski, Christiane

2015-01-01

Abstract This paper evaluates the numerical convergence of very short (1 h) simulations carried out with a spectral‐element (SE) configuration of the Community Atmosphere Model version 5 (CAM5). While the horizontal grid spacing is fixed at approximately 110 km, the process‐coupling time step is varied between 1800 and 1 s to reveal the convergence rate with respect to the temporal resolution. Special attention is paid to the behavior of the parameterized subgrid‐scale physics. First, a dynamical core test with reduced dynamics time steps is presented. The results demonstrate that the experimental setup is able to correctly assess the convergence rate of the discrete solutions to the adiabatic equations of atmospheric motion. Second, results from full‐physics CAM5 simulations with reduced physics and dynamics time steps are discussed. It is shown that the convergence rate is 0.4—considerably slower than the expected rate of 1.0. Sensitivity experiments indicate that, among the various subgrid‐scale physical parameterizations, the stratiform cloud schemes are associated with the largest time‐stepping errors, and are the primary cause of slow time step convergence. While the details of our findings are model specific, the general test procedure is applicable to any atmospheric general circulation model. The need for more accurate numerical treatments of physical parameterizations, especially the representation of stratiform clouds, is likely common in many models. The suggested test technique can help quantify the time‐stepping errors and identify the related model sensitivities. PMID:27660669

A parallel algorithm for step- and chain-growth polymerization in molecular dynamics.

PubMed

de Buyl, Pierre; Nies, Erik

2015-04-07

Classical Molecular Dynamics (MD) simulations provide insight into the properties of many soft-matter systems. In some situations, it is interesting to model the creation of chemical bonds, a process that is not part of the MD framework. In this context, we propose a parallel algorithm for step- and chain-growth polymerization that is based on a generic reaction scheme, works at a given intrinsic rate and produces continuous trajectories. We present an implementation in the ESPResSo++ simulation software and compare it with the corresponding feature in LAMMPS. For chain growth, our results are compared to the existing simulation literature. For step growth, a rate equation is proposed for the evolution of the crosslinker population that compares well to the simulations for low crosslinker functionality or for short times.

A parallel algorithm for step- and chain-growth polymerization in molecular dynamics

NASA Astrophysics Data System (ADS)

de Buyl, Pierre; Nies, Erik

2015-04-01

Classical Molecular Dynamics (MD) simulations provide insight into the properties of many soft-matter systems. In some situations, it is interesting to model the creation of chemical bonds, a process that is not part of the MD framework. In this context, we propose a parallel algorithm for step- and chain-growth polymerization that is based on a generic reaction scheme, works at a given intrinsic rate and produces continuous trajectories. We present an implementation in the ESPResSo++ simulation software and compare it with the corresponding feature in LAMMPS. For chain growth, our results are compared to the existing simulation literature. For step growth, a rate equation is proposed for the evolution of the crosslinker population that compares well to the simulations for low crosslinker functionality or for short times.

Simulation of a mycological KOH preparation--e-learning as a practical dermatologic exercise in an undergraduate medical curriculum.

PubMed

Bernhardt, Johannes; Hye, Florian; Thallinger, Sigrid; Bauer, Pamela; Ginter, Gabriele; Smolle, Josef

2009-07-01

Mycological KOH preparation is one of the most popular practical laboratory skills in dermatology. The study addresses the question whether an interactive simulation program enhances knowledge of students about this procedure. 166 students, 107 female and 59 male, participated. We separated our study in three phases: pretest, completing the simulation three times and post-test. In the pre- and post-test we recorded the number of correct steps of the mycological KOH preparation listed by the students. The full text feedback was explored by content analysis. In the pre-test the students listed an average of 3.1 +/- 2.2 correct steps, compared to 8.8 +/- 1.2 correct steps after completing the simulation (p < 0.001). Furthermore, the improvement was significant for each individual step. There were no significant differences between male and female students. In content analysis of the feedback, positive statements prevailed with 78.3%, compared to only 1.8% critical items. Our study shows that an interactive computer simulation program of mycological KOH preparation results in a significant learning effectiveness as far as recall of the correct procedural steps is concerned. Furthermore, subjective acceptance by students is high.

Time-reversed, flow-reversed ballistics simulations

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

Zernow, L.; Chapyak, E. J.; Scheffler, D. R.

2001-01-01

Two-dimensional simulations of planar sheet jet formation are studied to examine the hydrodynamic issues involved when simulations are carried out in the inverse direction, that is, with reversed time and flow. Both a realistic copper equation of state and a shockless equation of state were used. These studies are an initial step in evaluating this technique as a ballistics design tool.

Integrating viscoelastic mass spring dampers into position-based dynamics to simulate soft tissue deformation in real time

PubMed Central

Lu, Yuhua; Liu, Qian

2018-01-01

We propose a novel method to simulate soft tissue deformation for virtual surgery applications. The method considers the mechanical properties of soft tissue, such as its viscoelasticity, nonlinearity and incompressibility; its speed, stability and accuracy also meet the requirements for a surgery simulator. Modifying the traditional equation for mass spring dampers (MSD) introduces nonlinearity and viscoelasticity into the calculation of elastic force. Then, the elastic force is used in the constraint projection step for naturally reducing constraint potential. The node position is enforced by the combined spring force and constraint conservative force through Newton's second law. We conduct a comparison study of conventional MSD and position-based dynamics for our new integrating method. Our approach enables stable, fast and large step simulation by freely controlling visual effects based on nonlinearity, viscoelasticity and incompressibility. We implement a laparoscopic cholecystectomy simulator to demonstrate the practicality of our method, in which liver and gallbladder deformation can be simulated in real time. Our method is an appropriate choice for the development of real-time virtual surgery applications. PMID:29515870

Integrating viscoelastic mass spring dampers into position-based dynamics to simulate soft tissue deformation in real time.

PubMed

Xu, Lang; Lu, Yuhua; Liu, Qian

2018-02-01

We propose a novel method to simulate soft tissue deformation for virtual surgery applications. The method considers the mechanical properties of soft tissue, such as its viscoelasticity, nonlinearity and incompressibility; its speed, stability and accuracy also meet the requirements for a surgery simulator. Modifying the traditional equation for mass spring dampers (MSD) introduces nonlinearity and viscoelasticity into the calculation of elastic force. Then, the elastic force is used in the constraint projection step for naturally reducing constraint potential. The node position is enforced by the combined spring force and constraint conservative force through Newton's second law. We conduct a comparison study of conventional MSD and position-based dynamics for our new integrating method. Our approach enables stable, fast and large step simulation by freely controlling visual effects based on nonlinearity, viscoelasticity and incompressibility. We implement a laparoscopic cholecystectomy simulator to demonstrate the practicality of our method, in which liver and gallbladder deformation can be simulated in real time. Our method is an appropriate choice for the development of real-time virtual surgery applications.

A spectral radius scaling semi-implicit iterative time stepping method for reactive flow simulations with detailed chemistry

NASA Astrophysics Data System (ADS)

Xie, Qing; Xiao, Zhixiang; Ren, Zhuyin

2018-09-01

A spectral radius scaling semi-implicit time stepping scheme has been developed for simulating unsteady compressible reactive flows with detailed chemistry, in which the spectral radius in the LUSGS scheme has been augmented to account for viscous/diffusive and reactive terms and a scalar matrix is proposed to approximate the chemical Jacobian using the minimum species destruction timescale. The performance of the semi-implicit scheme, together with a third-order explicit Runge-Kutta scheme and a Strang splitting scheme, have been investigated in auto-ignition and laminar premixed and nonpremixed flames of three representative fuels, e.g., hydrogen, methane, and n-heptane. Results show that the minimum species destruction time scale can well represent the smallest chemical time scale in reactive flows and the proposed scheme can significantly increase the allowable time steps in simulations. The scheme is stable when the time step is as large as 10 μs, which is about three to five orders of magnitude larger than the smallest time scales in various tests considered. For the test flames considered, the semi-implicit scheme achieves second order of accuracy in time. Moreover, the errors in quantities of interest are smaller than those from the Strang splitting scheme indicating the accuracy gain when the reaction and transport terms are solved coupled. Results also show that the relative efficiency of different schemes depends on fuel mechanisms and test flames. When the minimum time scale in reactive flows is governed by transport processes instead of chemical reactions, the proposed semi-implicit scheme is more efficient than the splitting scheme. Otherwise, the relative efficiency depends on the cost in sub-iterations for convergence within each time step and in the integration for chemistry substep. Then, the capability of the compressible reacting flow solver and the proposed semi-implicit scheme is demonstrated for capturing the hydrogen detonation waves. Finally, the performance of the proposed method is demonstrated in a two-dimensional hydrogen/air diffusion flame.

A Step-by-Step Framework on Discrete Events Simulation in Emergency Department; A Systematic Review

PubMed Central

Dehghani, Mahsa; Moftian, Nazila; Rezaei-Hachesu, Peyman; Samad-Soltani, Taha

2017-01-01

Objective: To systematically review the current literature of simulation in healthcare including the structured steps in the emergency healthcare sector by proposing a framework for simulation in the emergency department. Methods: For the purpose of collecting the data, PubMed and ACM databases were used between the years 2003 and 2013. The inclusion criteria were to select English-written articles available in full text with the closest objectives from among a total of 54 articles retrieved from the databases. Subsequently, 11 articles were selected for further analysis. Results: The studies focused on the reduction of waiting time and patient stay, optimization of resources allocation, creation of crisis and maximum demand scenarios, identification of overcrowding bottlenecks, investigation of the impact of other systems on the existing system, and improvement of the system operations and functions. Subsequently, 10 simulation steps were derived from the relevant studies after an expert’s evaluation. Conclusion: The 10-steps approach proposed on the basis of the selected studies provides simulation and planning specialists with a structured method for both analyzing problems and choosing best-case scenarios. Moreover, following this framework systematically enables the development of design processes as well as software implementation of simulation problems. PMID:28507994

A particle-in-cell method for the simulation of plasmas based on an unconditionally stable field solver

DOE PAGES

Wolf, Eric M.; Causley, Matthew; Christlieb, Andrew; ...

2016-08-09

Here, we propose a new particle-in-cell (PIC) method for the simulation of plasmas based on a recently developed, unconditionally stable solver for the wave equation. This method is not subject to a CFL restriction, limiting the ratio of the time step size to the spatial step size, typical of explicit methods, while maintaining computational cost and code complexity comparable to such explicit schemes. We describe the implementation in one and two dimensions for both electrostatic and electromagnetic cases, and present the results of several standard test problems, showing good agreement with theory with time step sizes much larger than allowedmore » by typical CFL restrictions.« less

Application of a nonrandomized stepped wedge design to evaluate an evidence-based quality improvement intervention: a proof of concept using simulated data on patient-centered medical homes.

PubMed

Huynh, Alexis K; Lee, Martin L; Farmer, Melissa M; Rubenstein, Lisa V

2016-10-21

Stepped wedge designs have gained recognition as a method for rigorously assessing implementation of evidence-based quality improvement interventions (QIIs) across multiple healthcare sites. In theory, this design uses random assignment of sites to successive QII implementation start dates based on a timeline determined by evaluators. However, in practice, QII timing is often controlled more by site readiness. We propose an alternate version of the stepped wedge design that does not assume the randomized timing of implementation while retaining the method's analytic advantages and applying to a broader set of evaluations. To test the feasibility of a nonrandomized stepped wedge design, we developed simulated data on patient care experiences and on QII implementation that had the structures and features of the expected data from a planned QII. We then applied the design in anticipation of performing an actual QII evaluation. We used simulated data on 108,000 patients to model nonrandomized stepped wedge results from QII implementation across nine primary care sites over 12 quarters. The outcome we simulated was change in a single self-administered question on access to care used by Veterans Health Administration (VA), based in the United States, as part of its quarterly patient ratings of quality of care. Our main predictors were QII exposure and time. Based on study hypotheses, we assigned values of 4 to 11 % for improvement in access when sites were first exposed to implementation and 1 to 3 % improvement in each ensuing time period thereafter when sites continued with implementation. We included site-level (practice size) and respondent-level (gender, race/ethnicity) characteristics that might account for nonrandomized timing in site implementation of the QII. We analyzed the resulting data as a repeated cross-sectional model using HLM 7 with a three-level hierarchical data structure and an ordinal outcome. Levels in the data structure included patient ratings, timing of adoption of the QII, and primary care site. We were able to demonstrate a statistically significant improvement in adoption of the QII, as postulated in our simulation. The linear time trend while sites were in the control state was not significant, also as expected in the real life scenario of the example QII. We concluded that the nonrandomized stepped wedge design was feasible within the parameters of our planned QII with its data structure and content. Our statistical approach may be applicable to similar evaluations.

[Effects of high +Gx during simulated spaceship emergency return on learning and memory in rats].

PubMed

Xu, Zhi-peng; Sun, Xi-qing; Liu, Ting-song; Wu, Bin; Zhang, Shu; Wu, Ping

2005-02-01

To observe the effects of high +Gx during simulated spaceship emergency return on learning and memory in rats. Thirty two male SD rats were randomly divided into control group, 7 d simulated weightlessness group, +15 Gx/180 s group and +15 Gx/180 s exposure after 7 d simulated weightlessness group, with 8 rats in each group. The changes of learning and memory in rats were measured after stresses by means of Y-maze test and step-through test. In Y-maze test, as compared with control group, percentage of correct reactions decreased significantly (P<0.01) and reaction time increased significantly (P<0.01) in hypergravity after simulated weightlessness group at all time after stress; as compared with +15 Gx group or simulated weightlessness group, percentage of correct reactions decreased significantly (P< 0.05) and reaction time increased significantly (P< 0.05) immediately after stress. In step-through test, as compared with control group, total time increased significantly (P<0.01) in hypergravity after simulated weightlessness group at 1 d after stress; latent time decreased significantly (P<0.01) and number of errors increased significantly (P< 0.01) at all the time after stress. As compared with +15 Gx group, total time increased significantly (P<0.05) immediately, 1 d after stress. As compared with simulated weightlessness group, total time and number of errors increased significantly (P<0.05) immediately after stress. It is suggested that +15 Gx/180 s and simulated weightlessness may affect the ability of learning and memory of rats. Simulated weightlessness for 7 d can aggravate the effect of +Gx on learning and memory ability in rats.

A Semi-implicit Method for Time Accurate Simulation of Compressible Flow

NASA Astrophysics Data System (ADS)

Wall, Clifton; Pierce, Charles D.; Moin, Parviz

2001-11-01

A semi-implicit method for time accurate simulation of compressible flow is presented. The method avoids the acoustic CFL limitation, allowing a time step restricted only by the convective velocity. Centered discretization in both time and space allows the method to achieve zero artificial attenuation of acoustic waves. The method is an extension of the standard low Mach number pressure correction method to the compressible Navier-Stokes equations, and the main feature of the method is the solution of a Helmholtz type pressure correction equation similar to that of Demirdžić et al. (Int. J. Num. Meth. Fluids, Vol. 16, pp. 1029-1050, 1993). The method is attractive for simulation of acoustic combustion instabilities in practical combustors. In these flows, the Mach number is low; therefore the time step allowed by the convective CFL limitation is significantly larger than that allowed by the acoustic CFL limitation, resulting in significant efficiency gains. Also, the method's property of zero artificial attenuation of acoustic waves is important for accurate simulation of the interaction between acoustic waves and the combustion process. The method has been implemented in a large eddy simulation code, and results from several test cases will be presented.

Computational Issues Associated with Temporally Deforming Geometries Such as Thrust Vectoring Nozzles

NASA Technical Reports Server (NTRS)

Boyalakuntla, Kishore; Soni, Bharat K.; Thornburg, Hugh J.; Yu, Robert

1996-01-01

During the past decade, computational simulation of fluid flow around complex configurations has progressed significantly and many notable successes have been reported, however, unsteady time-dependent solutions are not easily obtainable. The present effort involves unsteady time dependent simulation of temporally deforming geometries. Grid generation for a complex configuration can be a time consuming process and temporally varying geometries necessitate the regeneration of such grids for every time step. Traditional grid generation techniques have been tried and demonstrated to be inadequate to such simulations. Non-Uniform Rational B-splines (NURBS) based techniques provide a compact and accurate representation of the geometry. This definition can be coupled with a distribution mesh for a user defined spacing. The present method greatly reduces cpu requirements for time dependent remeshing, facilitating the simulation of more complex unsteady problems. A thrust vectoring nozzle has been chosen to demonstrate the capability as it is of current interest in the aerospace industry for better maneuverability of fighter aircraft in close combat and in post stall regimes. This current effort is the first step towards multidisciplinary design optimization which involves coupling the aerodynamic heat transfer and structural analysis techniques. Applications include simulation of temporally deforming bodies and aeroelastic problems.

Look and Feel: Haptic Interaction for Biomedicine

DTIC Science & Technology

1995-10-01

algorithm that is evaluated within the topology of the model. During each time step, forces are summed for each mobile atom based on external forces...volumetric properties; (b) conserving computation power by rendering media local to the interaction point; and (c) evaluating the simulation within...alteration of the model topology. Simulation of the DSM state is accomplished by a multi-step algorithm that is evaluated within the topology of the

A time step criterion for the stable numerical simulation of hydraulic fracturing

NASA Astrophysics Data System (ADS)

Juan-Lien Ramirez, Alina; Löhnert, Stefan; Neuweiler, Insa

2017-04-01

The process of propagating or widening cracks in rock formations by means of fluid flow, known as hydraulic fracturing, has been gaining attention in the last couple of decades. There is growing interest in its numerical simulation to make predictions. Due to the complexity of the processes taking place, e.g. solid deformation, fluid flow in an open channel, fluid flow in a porous medium and crack propagation, this is a challenging task. Hydraulic fracturing has been numerically simulated for some years now [1] and new methods to take more of its processes into account (increasing accuracy) while modeling in an efficient way (lower computational effort) have been developed in recent years. An example is the use of the Extended Finite Element Method (XFEM), whose application originated within the framework of solid mechanics, but is now seen as an effective method for the simulation of discontinuities with no need for re-meshing [2]. While more focus has been put to the correct coupling of the processes mentioned above, less attention has been paid to the stability of the model. When using a quasi-static approach for the simulation of hydraulic fracturing, choosing an adequate time step is not trivial. This is in particular true if the equations are solved in a staggered way. The difficulty lies within the inconsistency between the static behavior of the solid and the dynamic behavior of the fluid. It has been shown that too small time steps may lead to instabilities early into the simulation time [3]. While the solid reaches a stationary state instantly, the fluid is not able to achieve equilibrium with its new surrounding immediately. This is why a time step criterion has been developed to quantify the instability of the model concerning the time step. The presented results were created with a 2D poroelastic model, using the XFEM for both the solid and the fluid phases. An embedded crack propagates following the energy release rate criteria when the fluid pressure within the crack rises. The fluid flow within the crack and in the porous medium are simulated using the mass balance for water and Darcy's law for flow. The equations for flow and deformation in the rock and that for flow in the fracture are solved in a staggered manner. The two sets of equations are coupled via Lagrange multipliers. We present a time step criterion for the stability of the scheme and illustrate this criterion with test examples of crack propagation. [1] T. Boone and A. Ingraffea. A numerical procedure for simulation of hydraulically-driven fracture propagation in poroelastic media. Int. J. Numer. Anal. Met. 14, 27-47, (1990) [2] T. Mohammadnejad and A. Khoei. An extended finite element method for hydraulic fracture propagation in deformable porous media with the cohesive crack model. Finite Elements in Analysis and Design. 73, 77-95, (2013) [3] E.W. Remij, J.J.C. Remmers, J.M. Huyghe, D.M.J. Smeulders. The enhanced local pressure model for the accurate analysis of fluid pressure driven fracture in porous materials. Comput. Methods Appl. Mech. Engrg. 286, 293-312, (2015)

Parallel processing of real-time dynamic systems simulation on OSCAR (Optimally SCheduled Advanced multiprocessoR)

NASA Technical Reports Server (NTRS)

Kasahara, Hironori; Honda, Hiroki; Narita, Seinosuke

1989-01-01

Parallel processing of real-time dynamic systems simulation on a multiprocessor system named OSCAR is presented. In the simulation of dynamic systems, generally, the same calculation are repeated every time step. However, we cannot apply to Do-all or the Do-across techniques for parallel processing of the simulation since there exist data dependencies from the end of an iteration to the beginning of the next iteration and furthermore data-input and data-output are required every sampling time period. Therefore, parallelism inside the calculation required for a single time step, or a large basic block which consists of arithmetic assignment statements, must be used. In the proposed method, near fine grain tasks, each of which consists of one or more floating point operations, are generated to extract the parallelism from the calculation and assigned to processors by using optimal static scheduling at compile time in order to reduce large run time overhead caused by the use of near fine grain tasks. The practicality of the scheme is demonstrated on OSCAR (Optimally SCheduled Advanced multiprocessoR) which has been developed to extract advantageous features of static scheduling algorithms to the maximum extent.

Effects of Imperfect Dynamic Clamp: Computational and Experimental Results

PubMed Central

Bettencourt, Jonathan C.; Lillis, Kyle P.; White, John A.

2008-01-01

In the dynamic clamp technique, a typically nonlinear feedback system delivers electrical current to an excitable cell that represents the actions of “virtual” ion channels (e.g., channels that are gated by local membrane potential or by electrical activity in neighboring biological or virtual neurons). Since the conception of this technique, there have been a number of different implementations of dynamic clamp systems, each with differing levels of flexibility and performance. Embedded hardware-based systems typically offer feedback that is very fast and precisely timed, but these systems are often expensive and sometimes inflexible. PC-based systems, on the other hand, allow the user to write software that defines an arbitrarily complex feedback system, but real-time performance in PC-based systems can be deteriorated by imperfect real-time performance. Here we systematically evaluate the performance requirements for artificial dynamic clamp knock-in of transient sodium and delayed rectifier potassium conductances. Specifically we examine the effects of controller time step duration, differential equation integration method, jitter (variability in time step), and latency (the time lag from reading inputs to updating outputs). Each of these control system flaws is artificially introduced in both simulated and real dynamic clamp experiments. We demonstrate that each of these errors affect dynamic clamp accuracy in a way that depends on the time constants and stiffness of the differential equations being solved. In simulations, time steps above 0.2 ms lead to catastrophic alteration of spike shape, but the frequency-vs.-current relationship is much more robust. Latency (the part of the time step that occurs between measuring membrane potential and injecting re-calculated membrane current) is a crucial factor as well. Experimental data are substantially more sensitive to inaccuracies than simulated data. PMID:18076999

Modeling of Hall Thruster Lifetime and Erosion Mechanisms (Preprint)

DTIC Science & Technology

2007-09-01

Hall thruster plasma discharge has been upgraded to simulate the erosion of the thruster acceleration channel, the degradation of which is the main life-limiting factor of the propulsion system. Evolution of the thruster geometry as a result of material removal due to sputtering is modeled by calculating wall erosion rates, stepping the grid boundary by a chosen time step and altering the computational mesh between simulation runs. The code is first tuned to predict the nose cone erosion of a 200 W Busek Hall thruster , the BHT-200. Simulated erosion

One-Dimensional Fast Transient Simulator for Modeling Cadmium Sulfide/Cadmium Telluride Solar Cells

NASA Astrophysics Data System (ADS)

Guo, Da

Solar energy, including solar heating, solar architecture, solar thermal electricity and solar photovoltaics, is one of the primary alternative energy sources to fossil fuel. Being one of the most important techniques, significant research has been conducted in solar cell efficiency improvement. Simulation of various structures and materials of solar cells provides a deeper understanding of device operation and ways to improve their efficiency. Over the last two decades, polycrystalline thin-film Cadmium-Sulfide and Cadmium-Telluride (CdS/CdTe) solar cells fabricated on glass substrates have been considered as one of the most promising candidate in the photovoltaic technologies, for their similar efficiency and low costs when compared to traditional silicon-based solar cells. In this work a fast one dimensional time-dependent/steady-state drift-diffusion simulator, accelerated by adaptive non-uniform mesh and automatic time-step control, for modeling solar cells has been developed and has been used to simulate a CdS/CdTe solar cell. These models are used to reproduce transients of carrier transport in response to step-function signals of different bias and varied light intensity. The time-step control models are also used to help convergence in steady-state simulations where constrained material constants, such as carrier lifetimes in the order of nanosecond and carrier mobility in the order of 100 cm2/Vs, must be applied.

An atomistic simulation scheme for modeling crystal formation from solution.

PubMed

Kawska, Agnieszka; Brickmann, Jürgen; Kniep, Rüdiger; Hochrein, Oliver; Zahn, Dirk

2006-01-14

We present an atomistic simulation scheme for investigating crystal growth from solution. Molecular-dynamics simulation studies of such processes typically suffer from considerable limitations concerning both system size and simulation times. In our method this time-length scale problem is circumvented by an iterative scheme which combines a Monte Carlo-type approach for the identification of ion adsorption sites and, after each growth step, structural optimization of the ion cluster and the solvent by means of molecular-dynamics simulation runs. An important approximation of our method is based on assuming full structural relaxation of the aggregates between each of the growth steps. This concept only holds for compounds of low solubility. To illustrate our method we studied CaF2 aggregate growth from aqueous solution, which may be taken as prototypes for compounds of very low solubility. The limitations of our simulation scheme are illustrated by the example of NaCl aggregation from aqueous solution, which corresponds to a solute/solvent combination of very high salt solubility.

Representation of Nucleation Mode Microphysics in a Global Aerosol Model with Sectional Microphysics

NASA Technical Reports Server (NTRS)

Lee, Y. H.; Pierce, J. R.; Adams, P. J.

2013-01-01

In models, nucleation mode (1 nm

Fast time- and frequency-domain finite-element methods for electromagnetic analysis

NASA Astrophysics Data System (ADS)

Lee, Woochan

Fast electromagnetic analysis in time and frequency domain is of critical importance to the design of integrated circuits (IC) and other advanced engineering products and systems. Many IC structures constitute a very large scale problem in modeling and simulation, the size of which also continuously grows with the advancement of the processing technology. This results in numerical problems beyond the reach of existing most powerful computational resources. Different from many other engineering problems, the structure of most ICs is special in the sense that its geometry is of Manhattan type and its dielectrics are layered. Hence, it is important to develop structure-aware algorithms that take advantage of the structure specialties to speed up the computation. In addition, among existing time-domain methods, explicit methods can avoid solving a matrix equation. However, their time step is traditionally restricted by the space step for ensuring the stability of a time-domain simulation. Therefore, making explicit time-domain methods unconditionally stable is important to accelerate the computation. In addition to time-domain methods, frequency-domain methods have suffered from an indefinite system that makes an iterative solution difficult to converge fast. The first contribution of this work is a fast time-domain finite-element algorithm for the analysis and design of very large-scale on-chip circuits. The structure specialty of on-chip circuits such as Manhattan geometry and layered permittivity is preserved in the proposed algorithm. As a result, the large-scale matrix solution encountered in the 3-D circuit analysis is turned into a simple scaling of the solution of a small 1-D matrix, which can be obtained in linear (optimal) complexity with negligible cost. Furthermore, the time step size is not sacrificed, and the total number of time steps to be simulated is also significantly reduced, thus achieving a total cost reduction in CPU time. The second contribution is a new method for making an explicit time-domain finite-element method (TDFEM) unconditionally stable for general electromagnetic analysis. In this method, for a given time step, we find the unstable modes that are the root cause of instability, and deduct them directly from the system matrix resulting from a TDFEM based analysis. As a result, an explicit TDFEM simulation is made stable for an arbitrarily large time step irrespective of the space step. The third contribution is a new method for full-wave applications from low to very high frequencies in a TDFEM based on matrix exponential. In this method, we directly deduct the eigenmodes having large eigenvalues from the system matrix, thus achieving a significantly increased time step in the matrix exponential based TDFEM. The fourth contribution is a new method for transforming the indefinite system matrix of a frequency-domain FEM to a symmetric positive definite one. We deduct non-positive definite component directly from the system matrix resulting from a frequency-domain FEM-based analysis. The resulting new representation of the finite-element operator ensures an iterative solution to converge in a small number of iterations. We then add back the non-positive definite component to synthesize the original solution with negligible cost.

Reversible simulation of irreversible computation

NASA Astrophysics Data System (ADS)

Li, Ming; Tromp, John; Vitányi, Paul

1998-09-01

Computer computations are generally irreversible while the laws of physics are reversible. This mismatch is penalized by among other things generating excess thermic entropy in the computation. Computing performance has improved to the extent that efficiency degrades unless all algorithms are executed reversibly, for example by a universal reversible simulation of irreversible computations. All known reversible simulations are either space hungry or time hungry. The leanest method was proposed by Bennett and can be analyzed using a simple ‘reversible’ pebble game. The reachable reversible simulation instantaneous descriptions (pebble configurations) of such pebble games are characterized completely. As a corollary we obtain the reversible simulation by Bennett and, moreover, show that it is a space-optimal pebble game. We also introduce irreversible steps and give a theorem on the tradeoff between the number of allowed irreversible steps and the memory gain in the pebble game. In this resource-bounded setting the limited erasing needs to be performed at precise instants during the simulation. The reversible simulation can be modified so that it is applicable also when the simulated computation time is unknown.

Modifications to WRF's dynamical core to improve the treatment of moisture for large-eddy simulations: WRF DY-CORE MOISTURE TREATMENT

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

Xiao, Heng; Endo, Satoshi; Wong, May

Yamaguchi and Feingold (2012) note that the cloud fields in their Weather Research and Forecasting (WRF) large-eddy simulations (LESs) of marine stratocumulus exhibit a strong sensitivity to time stepping choices. In this study, we reproduce and analyze this sensitivity issue using two stratocumulus cases, one marine and one continental. Results show that (1) the sensitivity is associated with spurious motions near the moisture jump between the boundary layer and the free atmosphere, and (2) these spurious motions appear to arise from neglecting small variations in water vapor mixing ratio (qv) in the pressure gradient calculation in the acoustic sub­stepping portionmore » of the integration procedure. We show that this issue is remedied in the WRF dynamical core by replacing the prognostic equation for the potential temperature θ with one for the moist potential temperature θm=θ(1+1.61qv), which allows consistent treatment of moisture in the calculation of pressure during the acoustic sub­steps. With this modification, the spurious motions and the sensitivity to the time stepping settings (i.e., the dynamic time step length and number of acoustic sub­steps) are eliminated in both of the example stratocumulus cases. This modification improves the applicability of WRF for LES applications, and possibly other models using similar dynamical core formulations, and also permits the use of longer time steps than in the original code.« less

Modifications to WRFs dynamical core to improve the treatment of moisture for large-eddy simulations

DOE PAGES

Xiao, Heng; Endo, Satoshi; Wong, May; ...

2015-10-29

Yamaguchi and Feingold (2012) note that the cloud fields in their large-eddy simulations (LESs) of marine stratocumulus using the Weather Research and Forecasting (WRF) model exhibit a strong sensitivity to time stepping choices. In this study, we reproduce and analyze this sensitivity issue using two stratocumulus cases, one marine and one continental. Results show that (1) the sensitivity is associated with spurious motions near the moisture jump between the boundary layer and the free atmosphere, and (2) these spurious motions appear to arise from neglecting small variations in water vapor mixing ratio (qv) in the pressure gradient calculation in themore » acoustic sub-stepping portion of the integration procedure. We show that this issue is remedied in the WRF dynamical core by replacing the prognostic equation for the potential temperature θ with one for the moist potential temperature θm=θ(1+1.61qv), which allows consistent treatment of moisture in the calculation of pressure during the acoustic sub-steps. With this modification, the spurious motions and the sensitivity to the time stepping settings (i.e., the dynamic time step length and number of acoustic sub-steps) are eliminated in both of the example stratocumulus cases. In conclusion, this modification improves the applicability of WRF for LES applications, and possibly other models using similar dynamical core formulations, and also permits the use of longer time steps than in the original code.« less

A MODFLOW Infiltration Device Package for Simulating Storm Water Infiltration.

PubMed

Jeppesen, Jan; Christensen, Steen

2015-01-01

This article describes a MODFLOW Infiltration Device (INFD) Package that can simulate infiltration devices and their two-way interaction with groundwater. The INFD Package relies on a water balance including inflow of storm water, leakage-like seepage through the device faces, overflow, and change in storage. The water balance for the device can be simulated in multiple INFD time steps within a single MODFLOW time step, and infiltration from the device can be routed through the unsaturated zone to the groundwater table. A benchmark test shows that the INFD Package's analytical solution for stage computes exact results for transient behavior. To achieve similar accuracy by the numerical solution of the MODFLOW Surface-Water Routing (SWR1) Process requires many small time steps. Furthermore, the INFD Package includes an improved representation of flow through the INFD sides that results in lower infiltration rates than simulated by SWR1. The INFD Package is also demonstrated in a transient simulation of a hypothetical catchment where two devices interact differently with groundwater. This simulation demonstrates that device and groundwater interaction depends on the thickness of the unsaturated zone because a shallow groundwater table (a likely result from storm water infiltration itself) may occupy retention volume, whereas a thick unsaturated zone may cause a phase shift and a change of amplitude in groundwater table response to a change of infiltration. We thus find that the INFD Package accommodates the simulation of infiltration devices and groundwater in an integrated manner on small as well as large spatial and temporal scales. © 2014, National Ground Water Association.

Accelerated simulations of aromatic polymers: application to polyether ether ketone (PEEK)

NASA Astrophysics Data System (ADS)

Broadbent, Richard J.; Spencer, James S.; Mostofi, Arash A.; Sutton, Adrian P.

2014-10-01

For aromatic polymers, the out-of-plane oscillations of aromatic groups limit the maximum accessible time step in a molecular dynamics simulation. We present a systematic approach to removing such high-frequency oscillations from planar groups along aromatic polymer backbones, while preserving the dynamical properties of the system. We consider, as an example, the industrially important polymer, polyether ether ketone (PEEK), and show that this coarse graining technique maintains excellent agreement with the fully flexible all-atom and all-atom rigid bond models whilst allowing the time step to increase fivefold to 5 fs.

Real time implementation and control validation of the wind energy conversion system

NASA Astrophysics Data System (ADS)

Sattar, Adnan

The purpose of the thesis is to analyze dynamic and transient characteristics of wind energy conversion systems including the stability issues in real time environment using the Real Time Digital Simulator (RTDS). There are different power system simulation tools available in the market. Real time digital simulator (RTDS) is one of the powerful tools among those. RTDS simulator has a Graphical User Interface called RSCAD which contains detail component model library for both power system and control relevant analysis. The hardware is based upon the digital signal processors mounted in the racks. RTDS simulator has the advantage of interfacing the real world signals from the external devices, hence used to test the protection and control system equipments. Dynamic and transient characteristics of the fixed and variable speed wind turbine generating systems (WTGSs) are analyzed, in this thesis. Static Synchronous Compensator (STATCOM) as a flexible ac transmission system (FACTS) device is used to enhance the fault ride through (FRT) capability of the fixed speed wind farm. Two level voltage source converter based STATCOM is modeled in both VSC small time-step and VSC large time-step of RTDS. The simulation results of the RTDS model system are compared with the off-line EMTP software i.e. PSCAD/EMTDC. A new operational scheme for a MW class grid-connected variable speed wind turbine driven permanent magnet synchronous generator (VSWT-PMSG) is developed. VSWT-PMSG uses fully controlled frequency converters for the grid interfacing and thus have the ability to control the real and reactive powers simultaneously. Frequency converters are modeled in the VSC small time-step of the RTDS and three phase realistic grid is adopted with RSCAD simulation through the use of optical analogue digital converter (OADC) card of the RTDS. Steady state and LVRT characteristics are carried out to validate the proposed operational scheme. Simulation results show good agreement with real time simulation software and thus can be used to validate the controllers for the real time operation. Integration of the Battery Energy Storage System (BESS) with wind farm can smoothen its intermittent power fluctuations. The work also focuses on the real time implementation of the Sodium Sulfur (NaS) type BESS. BESS is integrated with the STATCOM. The main advantage of this system is that it can also provide the reactive power support to the system along with the real power exchange from BESS unit. BESS integrated with STATCOM is modeled in the VSC small time-step of the RTDS. The cascaded vector control scheme is used for the control of the STATCOM and suitable control is developed to control the charging/discharging of the NaS type BESS. Results are compared with Laboratory standard power system software PSCAD/EMTDC and the advantages of using RTDS in dynamic and transient characteristics analyses of wind farm are also demonstrated clearly.

PHISICS/RELAP5-3D Adaptive Time-Step Method Demonstrated for the HTTR LOFC#1 Simulation

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

Baker, Robin Ivey; Balestra, Paolo; Strydom, Gerhard

A collaborative effort between Japan Atomic Energy Agency (JAEA) and Idaho National Laboratory (INL) as part of the Civil Nuclear Energy Working Group is underway to model the high temperature engineering test reactor (HTTR) loss of forced cooling (LOFC) transient that was performed in December 2010. The coupled version of RELAP5-3D, a thermal fluids code, and PHISICS, a neutronics code, were used to model the transient. The focus of this report is to summarize the changes made to the PHISICS-RELAP5-3D code for implementing an adaptive time step methodology into the code for the first time, and to test it usingmore » the full HTTR PHISICS/RELAP5-3D model developed by JAEA and INL and the LOFC simulation. Various adaptive schemes are available based on flux or power convergence criteria that allow significantly larger time steps to be taken by the neutronics module. The report includes a description of the HTTR and the associated PHISICS/RELAP5-3D model test results as well as the University of Rome sub-contractor report documenting the adaptive time step theory and methodology implemented in PHISICS/RELAP5-3D. Two versions of the HTTR model were tested using 8 and 26 energy groups. It was found that most of the new adaptive methods lead to significant improvements in the LOFC simulation time required without significant accuracy penalties in the prediction of the fission power and the fuel temperature. In the best performing 8 group model scenarios, a LOFC simulation of 20 hours could be completed in real-time, or even less than real-time, compared with the previous version of the code that completed the same transient 3-8 times slower than real-time. A few of the user choice combinations between the methodologies available and the tolerance settings did however result in unacceptably high errors or insignificant gains in simulation time. The study is concluded with recommendations on which methods to use for this HTTR model. An important caveat is that these findings are very model-specific and cannot be generalized to other PHISICS/RELAP5-3D models.« less

Structured Overlapping Grid Simulations of Contra-rotating Open Rotor Noise

NASA Technical Reports Server (NTRS)

Housman, Jeffrey A.; Kiris, Cetin C.

2015-01-01

Computational simulations using structured overlapping grids with the Launch Ascent and Vehicle Aerodynamics (LAVA) solver framework are presented for predicting tonal noise generated by a contra-rotating open rotor (CROR) propulsion system. A coupled Computational Fluid Dynamics (CFD) and Computational AeroAcoustics (CAA) numerical approach is applied. Three-dimensional time-accurate hybrid Reynolds Averaged Navier-Stokes/Large Eddy Simulation (RANS/LES) CFD simulations are performed in the inertial frame, including dynamic moving grids, using a higher-order accurate finite difference discretization on structured overlapping grids. A higher-order accurate free-stream preserving metric discretization with discrete enforcement of the Geometric Conservation Law (GCL) on moving curvilinear grids is used to create an accurate, efficient, and stable numerical scheme. The aeroacoustic analysis is based on a permeable surface Ffowcs Williams-Hawkings (FW-H) approach, evaluated in the frequency domain. A time-step sensitivity study was performed using only the forward row of blades to determine an adequate time-step. The numerical approach is validated against existing wind tunnel measurements.

Adaptive multi-time-domain subcycling for crystal plasticity FE modeling of discrete twin evolution

NASA Astrophysics Data System (ADS)

Ghosh, Somnath; Cheng, Jiahao

2018-02-01

Crystal plasticity finite element (CPFE) models that accounts for discrete micro-twin nucleation-propagation have been recently developed for studying complex deformation behavior of hexagonal close-packed (HCP) materials (Cheng and Ghosh in Int J Plast 67:148-170, 2015, J Mech Phys Solids 99:512-538, 2016). A major difficulty with conducting high fidelity, image-based CPFE simulations of polycrystalline microstructures with explicit twin formation is the prohibitively high demands on computing time. High strain localization within fast propagating twin bands requires very fine simulation time steps and leads to enormous computational cost. To mitigate this shortcoming and improve the simulation efficiency, this paper proposes a multi-time-domain subcycling algorithm. It is based on adaptive partitioning of the evolving computational domain into twinned and untwinned domains. Based on the local deformation-rate, the algorithm accelerates simulations by adopting different time steps for each sub-domain. The sub-domains are coupled back after coarse time increments using a predictor-corrector algorithm at the interface. The subcycling-augmented CPFEM is validated with a comprehensive set of numerical tests. Significant speed-up is observed with this novel algorithm without any loss of accuracy that is advantageous for predicting twinning in polycrystalline microstructures.

Considerations for the independent reaction times and step-by-step methods for radiation chemistry simulations

NASA Astrophysics Data System (ADS)

Plante, Ianik; Devroye, Luc

2017-10-01

Ionizing radiation interacts with the water molecules of the tissues mostly by ionizations and excitations, which result in the formation of the radiation track structure and the creation of radiolytic species such as H.,.OH, H2, H2O2, and e-aq. After their creation, these species diffuse and may chemically react with the neighboring species and with the molecules of the medium. Therefore radiation chemistry is of great importance in radiation biology. As the chemical species are not distributed homogeneously, the use of conventional models of homogeneous reactions cannot completely describe the reaction kinetics of the particles. Actually, many simulations of radiation chemistry are done using the Independent Reaction Time (IRT) method, which is a very fast technique to calculate radiochemical yields but which do not calculate the positions of the radiolytic species as a function of time. Step-by-step (SBS) methods, which are able to provide such information, have been used only sparsely because these are time-consuming in terms of calculation. Recent improvements in computer performance now allow the regular use of the SBS method in radiation chemistry. The SBS and IRT methods are both based on the Green's functions of the diffusion equation (GFDE). In this paper, several sampling algorithms of the GFDE and for the IRT method are presented. We show that the IRT and SBS methods are exactly equivalent for 2-particles systems for diffusion and partially diffusion-controlled reactions between non-interacting particles. We also show that the results obtained with the SBS simulation method with periodic boundary conditions are in agreement with the predictions by classical reaction kinetics theory, which is an important step towards using this method for modelling of biochemical networks and metabolic pathways involved in oxidative stress. Finally, the first simulation results obtained with the code RITRACKS (Relativistic Ion Tracks) are presented.

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

Remec, Igor; Ronningen, Reginald Martin

The research studied one-step and two-step Isotope Separation on Line (ISOL) targets for future radioactive beam facilities with high driver-beam power through advanced computer simulations. As a target material uranium carbide in the form of foils was used because of increasing demand for actinide targets in rare-isotope beam facilities and because such material was under development in ISAC at TRIUMF when this project started. Simulations of effusion were performed for one-step and two step targets and the effects of target dimensions and foil matrix were studied. Diffusion simulations were limited by availability of diffusion parameters for UC x material atmore » reduced density; however, the viability of the combined diffusion?effusion simulation methodology was demonstrated and could be used to extract physical parameters such as diffusion coefficients and effusion delay times from experimental isotope release curves. Dissipation of the heat from the isotope-producing targets is the limiting factor for high-power beam operation both for the direct and two-step targets. Detailed target models were used to simulate proton beam interactions with the targets to obtain the fission rates and power deposition distributions, which were then applied in the heat transfer calculations to study the performance of the targets. Results indicate that a direct target, with specification matching ISAC TRIUMF target, could operate in 500-MeV proton beam at beam powers up to ~40 kW, producing ~8 10 13 fission/s with maximum temperature in UCx below 2200 C. Targets with larger radius allow higher beam powers and fission rates. For the target radius in the range 9-mm to 30-mm the achievable fission rate increases almost linearly with target radius, however, the effusion delay time also increases linearly with target radius.« less

Electrohydraulic linear actuator with two stepping motors controlled by overshoot-free algorithm

NASA Astrophysics Data System (ADS)

Milecki, Andrzej; Ortmann, Jarosław

2017-11-01

The paper describes electrohydraulic spool valves with stepping motors used as electromechanical transducers. A new concept of a proportional valve in which two stepping motors are working differentially is introduced. Such valve changes the fluid flow proportionally to the sum or difference of the motors' steps numbers. The valve design and principle of its operation is described. Theoretical equations and simulation models are proposed for all elements of the drive, i.e., the stepping motor units, hydraulic valve and cylinder. The main features of the valve and drive operation are described; some specific problem areas covering the nature of stepping motors and their differential work in the valve are also considered. The whole servo drive non-linear model is proposed and used further for simulation investigations. The initial simulation investigations of the drive with a new valve have shown that there is a significant overshoot in the drive step response, which is not allowed in positioning process. Therefore additional effort is spent to reduce the overshoot and in consequence reduce the settling time. A special predictive algorithm is proposed to this end. Then the proposed control method is tested and further improved in simulations. Further on, the model is implemented in reality and the whole servo drive system is tested. The investigation results presented in this paper, are showing an overshoot-free positioning process which enables high positioning accuracy.

Mission Assignment Model and Simulation Tool for Different Types of Unmanned Aerial Vehicles

DTIC Science & Technology

2008-09-01

TABLE OF ABBREVIATIONS AND ACRONYMS AAA Anti Aircraft Artillery ATO Air Tasking Order BDA Battle Damage Assessment DES Discrete Event Simulation...clock is advanced in small, fixed time steps. Since the value of simulated time is important in DES , an internal variable, called as simulation clock...VEHICLES Yücel Alver Captain, Turkish Air Force B.S., Turkish Air Force Academy, 2000 Murat Özdoğan 1st Lieutenant, Turkish Air Force B.S., Turkish

An easy-to-use calculating machine to simulate steady state and non-steady-state preparative separations by multiple dual mode counter-current chromatography with semi-continuous loading of feed mixtures.

PubMed

Kostanyan, Artak E; Shishilov, Oleg N

2018-06-01

Multiple dual mode counter-current chromatography (MDM CCC) separation processes with semi-continuous large sample loading consist of a succession of two counter-current steps: with "x" phase (first step) and "y" phase (second step) flow periods. A feed mixture dissolved in the "x" phase is continuously loaded into a CCC machine at the beginning of the first step of each cycle over a constant time with the volumetric rate equal to the flow rate of the pure "x" phase. An easy-to-use calculating machine is developed to simulate the chromatograms and the amounts of solutes eluted with the phases at each cycle for steady-state (the duration of the flow periods of the phases is kept constant for all the cycles) and non-steady-state (with variable duration of alternating phase elution steps) separations. Using the calculating machine, the separation of mixtures containing up to five components can be simulated and designed. Examples of the application of the calculating machine for the simulation of MDM CCC processes are discussed. Copyright © 2018 Elsevier B.V. All rights reserved.

Towards a comprehensive framework for cosimulation of dynamic models with an emphasis on time stepping

NASA Astrophysics Data System (ADS)

Hoepfer, Matthias

Over the last two decades, computer modeling and simulation have evolved as the tools of choice for the design and engineering of dynamic systems. With increased system complexities, modeling and simulation become essential enablers for the design of new systems. Some of the advantages that modeling and simulation-based system design allows for are the replacement of physical tests to ensure product performance, reliability and quality, the shortening of design cycles due to the reduced need for physical prototyping, the design for mission scenarios, the invoking of currently nonexisting technologies, and the reduction of technological and financial risks. Traditionally, dynamic systems are modeled in a monolithic way. Such monolithic models include all the data, relations and equations necessary to represent the underlying system. With increased complexity of these models, the monolithic model approach reaches certain limits regarding for example, model handling and maintenance. Furthermore, while the available computer power has been steadily increasing according to Moore's Law (a doubling in computational power every 10 years), the ever-increasing complexities of new models have negated the increased resources available. Lastly, modern systems and design processes are interdisciplinary, enforcing the necessity to make models more flexible to be able to incorporate different modeling and design approaches. The solution to bypassing the shortcomings of monolithic models is cosimulation. In a very general sense, co-simulation addresses the issue of linking together different dynamic sub-models to a model which represents the overall, integrated dynamic system. It is therefore an important enabler for the design of interdisciplinary, interconnected, highly complex dynamic systems. While a basic co-simulation setup can be very easy, complications can arise when sub-models display behaviors such as algebraic loops, singularities, or constraints. This work frames the co-simulation approach to modeling and simulation. It lays out the general approach to dynamic system co-simulation, and gives a comprehensive overview of what co-simulation is and what it is not. It creates a taxonomy of the requirements and limits of co-simulation, and the issues arising with co-simulating sub-models. Possible solutions towards resolving the stated problems are investigated to a certain depth. A particular focus is given to the issue of time stepping. It will be shown that for dynamic models, the selection of the simulation time step is a crucial issue with respect to computational expense, simulation accuracy, and error control. The reasons for this are discussed in depth, and a time stepping algorithm for co-simulation with unknown dynamic sub-models is proposed. Motivations and suggestions for the further treatment of selected issues are presented.

The Time Dependent Propensity Function for Acceleration of Spatial Stochastic Simulation of Reaction-Diffusion Systems

PubMed Central

Wu, Sheng; Li, Hong; Petzold, Linda R.

2015-01-01

The inhomogeneous stochastic simulation algorithm (ISSA) is a fundamental method for spatial stochastic simulation. However, when diffusion events occur more frequently than reaction events, simulating the diffusion events by ISSA is quite costly. To reduce this cost, we propose to use the time dependent propensity function in each step. In this way we can avoid simulating individual diffusion events, and use the time interval between two adjacent reaction events as the simulation stepsize. We demonstrate that the new algorithm can achieve orders of magnitude efficiency gains over widely-used exact algorithms, scales well with increasing grid resolution, and maintains a high level of accuracy. PMID:26609185

A new and inexpensive non-bit-for-bit solution reproducibility test based on time step convergence (TSC1.0)

NASA Astrophysics Data System (ADS)

Wan, Hui; Zhang, Kai; Rasch, Philip J.; Singh, Balwinder; Chen, Xingyuan; Edwards, Jim

2017-02-01

A test procedure is proposed for identifying numerically significant solution changes in evolution equations used in atmospheric models. The test issues a fail signal when any code modifications or computing environment changes lead to solution differences that exceed the known time step sensitivity of the reference model. Initial evidence is provided using the Community Atmosphere Model (CAM) version 5.3 that the proposed procedure can be used to distinguish rounding-level solution changes from impacts of compiler optimization or parameter perturbation, which are known to cause substantial differences in the simulated climate. The test is not exhaustive since it does not detect issues associated with diagnostic calculations that do not feedback to the model state variables. Nevertheless, it provides a practical and objective way to assess the significance of solution changes. The short simulation length implies low computational cost. The independence between ensemble members allows for parallel execution of all simulations, thus facilitating fast turnaround. The new method is simple to implement since it does not require any code modifications. We expect that the same methodology can be used for any geophysical model to which the concept of time step convergence is applicable.

BioNSi: A Discrete Biological Network Simulator Tool.

PubMed

Rubinstein, Amir; Bracha, Noga; Rudner, Liat; Zucker, Noga; Sloin, Hadas E; Chor, Benny

2016-08-05

Modeling and simulation of biological networks is an effective and widely used research methodology. The Biological Network Simulator (BioNSi) is a tool for modeling biological networks and simulating their discrete-time dynamics, implemented as a Cytoscape App. BioNSi includes a visual representation of the network that enables researchers to construct, set the parameters, and observe network behavior under various conditions. To construct a network instance in BioNSi, only partial, qualitative biological data suffices. The tool is aimed for use by experimental biologists and requires no prior computational or mathematical expertise. BioNSi is freely available at http://bionsi.wix.com/bionsi , where a complete user guide and a step-by-step manual can also be found.

Reduced Order Models for Reactions of Energetic Materials

NASA Astrophysics Data System (ADS)

Kober, Edward

The formulation of reduced order models for the reaction chemistry of energetic materials under high pressures is needed for the development of mesoscale models in the areas of initiation, deflagration and detonation. Phenomenologically, 4-8 step models have been formulated from the analysis of cook-off data by analyzing the temperature rise of heated samples. Reactive molecular dynamics simulations have been used to simulate many of these processes, but reducing the results of those simulations to simple models has not been achieved. Typically, these efforts have focused on identifying molecular species and detailing specific chemical reactions. An alternative approach is presented here that is based on identifying the coordination geometries of each atom in the simulation and tracking classes of reactions by correlated changes in these geometries. Here, every atom and type of reaction is documented for every time step; no information is lost from unsuccessful molecular identification. Principal Component Analysis methods can then be used to map out the effective chemical reaction steps. For HMX and TATB decompositions simulated with ReaxFF, 90% of the data can be explained by 4-6 steps, generating models similar to those from the cook-off analysis. By performing these simulations at a variety of temperatures and pressures, both the activation and reaction energies and volumes can then be extracted.

Cost minimization analysis of different growth hormone pen devices based on time-and-motion simulations

PubMed Central

2010-01-01

Background Numerous pen devices are available to administer recombinant Human Growth Hormone (rhGH), and both patients and health plans have varying issues to consider when selecting a particular product and device for daily use. Therefore, the present study utilized multi-dimensional product analysis to assess potential time involvement, required weekly administration steps, and utilization costs relative to daily rhGH administration. Methods Study objectives were to conduct 1) Time-and-Motion (TM) simulations in a randomized block design that allowed time and steps comparisons related to rhGH preparation, administration and storage, and 2) a Cost Minimization Analysis (CMA) relative to opportunity and supply costs. Nurses naïve to rhGH administration and devices were recruited to evaluate four rhGH pen devices (2 in liquid form, 2 requiring reconstitution) via TM simulations. Five videotaped and timed trials for each product were evaluated based on: 1) Learning (initial use instructions), 2) Preparation (arrange device for use), 3) Administration (actual simulation manikin injection), and 4) Storage (maintain product viability between doses), in addition to assessment of steps required for weekly use. The CMA applied micro-costing techniques related to opportunity costs for caregivers (categorized as wages), non-drug medical supplies, and drug product costs. Results Norditropin® NordiFlex and Norditropin® NordiPen (NNF and NNP, Novo Nordisk, Inc., Bagsværd, Denmark) took less weekly Total Time (p < 0.05) to use than either of the comparator products, Genotropin® Pen (GTP, Pfizer, Inc, New York, New York) or HumatroPen® (HTP, Eli Lilly and Company, Indianapolis, Indiana). Time savings were directly related to differences in new package Preparation times (NNF (1.35 minutes), NNP (2.48 minutes) GTP (4.11 minutes), HTP (8.64 minutes), p < 0.05)). Administration and Storage times were not statistically different. NNF (15.8 minutes) and NNP (16.2 minutes) also took less time to Learn than HTP (24.0 minutes) and GTP (26.0 minutes), p < 0.05). The number of weekly required administration steps was also least with NNF and NNP. Opportunity cost savings were greater in devices that were easier to prepare for use; GTP represented an 11.8% drug product savings over NNF, NNP and HTP at time of study. Overall supply costs represented <1% of drug costs for all devices. Conclusions Time-and-motion simulation data used to support a micro-cost analysis demonstrated that the pen device with the greater time demand has highest net costs. PMID:20377905

Cost minimization analysis of different growth hormone pen devices based on time-and-motion simulations.

PubMed

Nickman, Nancy A; Haak, Sandra W; Kim, Jaewhan

2010-04-08

Numerous pen devices are available to administer recombinant Human Growth Hormone (rhGH), and both patients and health plans have varying issues to consider when selecting a particular product and device for daily use. Therefore, the present study utilized multi-dimensional product analysis to assess potential time involvement, required weekly administration steps, and utilization costs relative to daily rhGH administration. Study objectives were to conduct 1) Time-and-Motion (TM) simulations in a randomized block design that allowed time and steps comparisons related to rhGH preparation, administration and storage, and 2) a Cost Minimization Analysis (CMA) relative to opportunity and supply costs. Nurses naïve to rhGH administration and devices were recruited to evaluate four rhGH pen devices (2 in liquid form, 2 requiring reconstitution) via TM simulations. Five videotaped and timed trials for each product were evaluated based on: 1) Learning (initial use instructions), 2) Preparation (arrange device for use), 3) Administration (actual simulation manikin injection), and 4) Storage (maintain product viability between doses), in addition to assessment of steps required for weekly use. The CMA applied micro-costing techniques related to opportunity costs for caregivers (categorized as wages), non-drug medical supplies, and drug product costs. Norditropin(R) NordiFlex and Norditropin(R) NordiPen (NNF and NNP, Novo Nordisk, Inc., Bagsvaerd, Denmark) took less weekly Total Time (p < 0.05) to use than either of the comparator products, Genotropin(R) Pen (GTP, Pfizer, Inc, New York, New York) or HumatroPen(R) (HTP, Eli Lilly and Company, Indianapolis, Indiana). Time savings were directly related to differences in new package Preparation times (NNF (1.35 minutes), NNP (2.48 minutes) GTP (4.11 minutes), HTP (8.64 minutes), p < 0.05)). Administration and Storage times were not statistically different. NNF (15.8 minutes) and NNP (16.2 minutes) also took less time to Learn than HTP (24.0 minutes) and GTP (26.0 minutes), p < 0.05). The number of weekly required administration steps was also least with NNF and NNP. Opportunity cost savings were greater in devices that were easier to prepare for use; GTP represented an 11.8% drug product savings over NNF, NNP and HTP at time of study. Overall supply costs represented <1% of drug costs for all devices. Time-and-motion simulation data used to support a micro-cost analysis demonstrated that the pen device with the greater time demand has highest net costs.

A split-step method to include electron–electron collisions via Monte Carlo in multiple rate equation simulations

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

Huthmacher, Klaus; Molberg, Andreas K.; Rethfeld, Bärbel

2016-10-01

A split-step numerical method for calculating ultrafast free-electron dynamics in dielectrics is introduced. The two split steps, independently programmed in C++11 and FORTRAN 2003, are interfaced via the presented open source wrapper. The first step solves a deterministic extended multi-rate equation for the ionization, electron–phonon collisions, and single photon absorption by free-carriers. The second step is stochastic and models electron–electron collisions using Monte-Carlo techniques. This combination of deterministic and stochastic approaches is a unique and efficient method of calculating the nonlinear dynamics of 3D materials exposed to high intensity ultrashort pulses. Results from simulations solving the proposed model demonstrate howmore » electron–electron scattering relaxes the non-equilibrium electron distribution on the femtosecond time scale.« less

Efficient Machine Learning Approach for Optimizing Scientific Computing Applications on Emerging HPC Architectures

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

Arumugam, Kamesh

Efficient parallel implementations of scientific applications on multi-core CPUs with accelerators such as GPUs and Xeon Phis is challenging. This requires - exploiting the data parallel architecture of the accelerator along with the vector pipelines of modern x86 CPU architectures, load balancing, and efficient memory transfer between different devices. It is relatively easy to meet these requirements for highly structured scientific applications. In contrast, a number of scientific and engineering applications are unstructured. Getting performance on accelerators for these applications is extremely challenging because many of these applications employ irregular algorithms which exhibit data-dependent control-ow and irregular memory accesses. Furthermore,more » these applications are often iterative with dependency between steps, and thus making it hard to parallelize across steps. As a result, parallelism in these applications is often limited to a single step. Numerical simulation of charged particles beam dynamics is one such application where the distribution of work and memory access pattern at each time step is irregular. Applications with these properties tend to present significant branch and memory divergence, load imbalance between different processor cores, and poor compute and memory utilization. Prior research on parallelizing such irregular applications have been focused around optimizing the irregular, data-dependent memory accesses and control-ow during a single step of the application independent of the other steps, with the assumption that these patterns are completely unpredictable. We observed that the structure of computation leading to control-ow divergence and irregular memory accesses in one step is similar to that in the next step. It is possible to predict this structure in the current step by observing the computation structure of previous steps. In this dissertation, we present novel machine learning based optimization techniques to address the parallel implementation challenges of such irregular applications on different HPC architectures. In particular, we use supervised learning to predict the computation structure and use it to address the control-ow and memory access irregularities in the parallel implementation of such applications on GPUs, Xeon Phis, and heterogeneous architectures composed of multi-core CPUs with GPUs or Xeon Phis. We use numerical simulation of charged particles beam dynamics simulation as a motivating example throughout the dissertation to present our new approach, though they should be equally applicable to a wide range of irregular applications. The machine learning approach presented here use predictive analytics and forecasting techniques to adaptively model and track the irregular memory access pattern at each time step of the simulation to anticipate the future memory access pattern. Access pattern forecasts can then be used to formulate optimization decisions during application execution which improves the performance of the application at a future time step based on the observations from earlier time steps. In heterogeneous architectures, forecasts can also be used to improve the memory performance and resource utilization of all the processing units to deliver a good aggregate performance. We used these optimization techniques and anticipation strategy to design a cache-aware, memory efficient parallel algorithm to address the irregularities in the parallel implementation of charged particles beam dynamics simulation on different HPC architectures. Experimental result using a diverse mix of HPC architectures shows that our approach in using anticipation strategy is effective in maximizing data reuse, ensuring workload balance, minimizing branch and memory divergence, and in improving resource utilization.« less

First Steps towards an Interactive Real-Time Hazard Management Simulation

ERIC Educational Resources Information Center

Gemmell, Alastair M. D.; Finlayson, Ian G.; Marston, Philip G.

2010-01-01

This paper reports on the construction and initial testing of a computer-based interactive flood hazard management simulation, designed for undergraduates taking an applied geomorphology course. Details of the authoring interface utilized to create the simulation are presented. Students act as the managers of civil defence utilities in a fictional…

Simulation of load traffic and steeped speed control of conveyor

NASA Astrophysics Data System (ADS)

Reutov, A. A.

2017-10-01

The article examines the possibilities of the step control simulation of conveyor speed within Mathcad, Simulink, Stateflow software. To check the efficiency of the control algorithms and to more accurately determine the characteristics of the control system, it is necessary to simulate the process of speed control with real values of traffic for a work shift or for a day. For evaluating the belt workload and absence of spillage it is necessary to use empirical values of load flow in a shorter period of time. The analytical formulas for optimal speed step values were received using empirical values of load. The simulation checks acceptability of an algorithm, determines optimal parameters of regulation corresponding to load flow characteristics. The average speed and the number of speed switching during simulation are admitted as criteria of regulation efficiency. The simulation example within Mathcad software is implemented. The average conveyor speed decreases essentially by two-step and three-step control. A further increase in the number of regulatory steps decreases average speed insignificantly but considerably increases the intensity of the speed switching. Incremental algorithm of speed regulation uses different number of stages for growing and reducing load traffic. This algorithm allows smooth control of the conveyor speed changes with monotonic variation of the load flow. The load flow oscillation leads to an unjustified increase or decrease of speed. Work results can be applied at the design of belt conveyors with adjustable drives.

Impact of temporal resolution of inputs on hydrological model performance: An analysis based on 2400 flood events

NASA Astrophysics Data System (ADS)

Ficchì, Andrea; Perrin, Charles; Andréassian, Vazken

2016-07-01

Hydro-climatic data at short time steps are considered essential to model the rainfall-runoff relationship, especially for short-duration hydrological events, typically flash floods. Also, using fine time step information may be beneficial when using or analysing model outputs at larger aggregated time scales. However, the actual gain in prediction efficiency using short time-step data is not well understood or quantified. In this paper, we investigate the extent to which the performance of hydrological modelling is improved by short time-step data, using a large set of 240 French catchments, for which 2400 flood events were selected. Six-minute rain gauge data were available and the GR4 rainfall-runoff model was run with precipitation inputs at eight different time steps ranging from 6 min to 1 day. Then model outputs were aggregated at seven different reference time scales ranging from sub-hourly to daily for a comparative evaluation of simulations at different target time steps. Three classes of model performance behaviour were found for the 240 test catchments: (i) significant improvement of performance with shorter time steps; (ii) performance insensitivity to the modelling time step; (iii) performance degradation as the time step becomes shorter. The differences between these groups were analysed based on a number of catchment and event characteristics. A statistical test highlighted the most influential explanatory variables for model performance evolution at different time steps, including flow auto-correlation, flood and storm duration, flood hydrograph peakedness, rainfall-runoff lag time and precipitation temporal variability.

Evaluation of traffic signal timing optimization methods using a stochastic and microscopic simulation program.

DOT National Transportation Integrated Search

2003-01-01

This study evaluated existing traffic signal optimization programs including Synchro,TRANSYT-7F, and genetic algorithm optimization using real-world data collected in Virginia. As a first step, a microscopic simulation model, VISSIM, was extensively ...

Brownian dynamics simulations with stiff finitely extensible nonlinear elastic-Fraenkel springs as approximations to rods in bead-rod models.

PubMed

Hsieh, Chih-Chen; Jain, Semant; Larson, Ronald G

2006-01-28

A very stiff finitely extensible nonlinear elastic (FENE)-Fraenkel spring is proposed to replace the rigid rod in the bead-rod model. This allows the adoption of a fast predictor-corrector method so that large time steps can be taken in Brownian dynamics (BD) simulations without over- or understretching the stiff springs. In contrast to the simple bead-rod model, BD simulations with beads and FENE-Fraenkel (FF) springs yield a random-walk configuration at equilibrium. We compare the simulation results of the free-draining bead-FF-spring model with those for the bead-rod model in relaxation, start-up of uniaxial extensional, and simple shear flows, and find that both methods generate nearly identical results. The computational cost per time step for a free-draining BD simulation with the proposed bead-FF-spring model is about twice as high as the traditional bead-rod model with the midpoint algorithm of Liu [J. Chem. Phys. 90, 5826 (1989)]. Nevertheless, computations with the bead-FF-spring model are as efficient as those with the bead-rod model in extensional flow because the former allows larger time steps. Moreover, the Brownian contribution to the stress for the bead-FF-spring model is isotropic and therefore simplifies the calculation of the polymer stresses. In addition, hydrodynamic interaction can more easily be incorporated into the bead-FF-spring model than into the bead-rod model since the metric force arising from the non-Cartesian coordinates used in bead-rod simulations is absent from bead-spring simulations. Finally, with our newly developed bead-FF-spring model, existing computer codes for the bead-spring models can trivially be converted to ones for effective bead-rod simulations merely by replacing the usual FENE or Cohen spring law with a FENE-Fraenkel law, and this convertibility provides a very convenient way to perform multiscale BD simulations.

Brownian dynamics simulations with stiff finitely extensible nonlinear elastic-Fraenkel springs as approximations to rods in bead-rod models

NASA Astrophysics Data System (ADS)

Hsieh, Chih-Chen; Jain, Semant; Larson, Ronald G.

2006-01-01

A very stiff finitely extensible nonlinear elastic (FENE)-Fraenkel spring is proposed to replace the rigid rod in the bead-rod model. This allows the adoption of a fast predictor-corrector method so that large time steps can be taken in Brownian dynamics (BD) simulations without over- or understretching the stiff springs. In contrast to the simple bead-rod model, BD simulations with beads and FENE-Fraenkel (FF) springs yield a random-walk configuration at equilibrium. We compare the simulation results of the free-draining bead-FF-spring model with those for the bead-rod model in relaxation, start-up of uniaxial extensional, and simple shear flows, and find that both methods generate nearly identical results. The computational cost per time step for a free-draining BD simulation with the proposed bead-FF-spring model is about twice as high as the traditional bead-rod model with the midpoint algorithm of Liu [J. Chem. Phys. 90, 5826 (1989)]. Nevertheless, computations with the bead-FF-spring model are as efficient as those with the bead-rod model in extensional flow because the former allows larger time steps. Moreover, the Brownian contribution to the stress for the bead-FF-spring model is isotropic and therefore simplifies the calculation of the polymer stresses. In addition, hydrodynamic interaction can more easily be incorporated into the bead-FF-spring model than into the bead-rod model since the metric force arising from the non-Cartesian coordinates used in bead-rod simulations is absent from bead-spring simulations. Finally, with our newly developed bead-FF-spring model, existing computer codes for the bead-spring models can trivially be converted to ones for effective bead-rod simulations merely by replacing the usual FENE or Cohen spring law with a FENE-Fraenkel law, and this convertibility provides a very convenient way to perform multiscale BD simulations.

A GPU-based framework for modeling real-time 3D lung tumor conformal dosimetry with subject-specific lung tumor motion.

PubMed

Min, Yugang; Santhanam, Anand; Neelakkantan, Harini; Ruddy, Bari H; Meeks, Sanford L; Kupelian, Patrick A

2010-09-07

In this paper, we present a graphics processing unit (GPU)-based simulation framework to calculate the delivered dose to a 3D moving lung tumor and its surrounding normal tissues, which are undergoing subject-specific lung deformations. The GPU-based simulation framework models the motion of the 3D volumetric lung tumor and its surrounding tissues, simulates the dose delivery using the dose extracted from a treatment plan using Pinnacle Treatment Planning System, Phillips, for one of the 3DCTs of the 4DCT and predicts the amount and location of radiation doses deposited inside the lung. The 4DCT lung datasets were registered with each other using a modified optical flow algorithm. The motion of the tumor and the motion of the surrounding tissues were simulated by measuring the changes in lung volume during the radiotherapy treatment using spirometry. The real-time dose delivered to the tumor for each beam is generated by summing the dose delivered to the target volume at each increase in lung volume during the beam delivery time period. The simulation results showed the real-time capability of the framework at 20 discrete tumor motion steps per breath, which is higher than the number of 4DCT steps (approximately 12) reconstructed during multiple breathing cycles.

Early stages of the recovery stroke in myosin II studied by molecular dynamics simulations

PubMed Central

Baumketner, Andrij; Nesmelov, Yuri

2011-01-01

The recovery stroke is a key step in the functional cycle of muscle motor protein myosin, during which pre-recovery conformation of the protein is changed into the active post-recovery conformation, ready to exersice force. We study the microscopic details of this transition using molecular dynamics simulations of atomistic models in implicit and explicit solvent. In more than 2 μs of aggregate simulation time, we uncover evidence that the recovery stroke is a two-step process consisting of two stages separated by a time delay. In our simulations, we directly observe the first stage at which switch II loop closes in the presence of adenosine triphosphate at the nucleotide binding site. The resulting configuration of the nucleotide binding site is identical to that detected experimentally. Distribution of inter-residue distances measured in the force generating region of myosin is in good agreement with the experimental data. The second stage of the recovery stroke structural transition, rotation of the converter domain, was not observed in our simulations. Apparently it occurs on a longer time scale. We suggest that the two parts of the recovery stroke need to be studied using separate computational models. PMID:21922589

Random walks of colloidal probes in viscoelastic materials

NASA Astrophysics Data System (ADS)

Khan, Manas; Mason, Thomas G.

2014-04-01

To overcome limitations of using a single fixed time step in random walk simulations, such as those that rely on the classic Wiener approach, we have developed an algorithm for exploring random walks based on random temporal steps that are uniformly distributed in logarithmic time. This improvement enables us to generate random-walk trajectories of probe particles that span a highly extended dynamic range in time, thereby facilitating the exploration of probe motion in soft viscoelastic materials. By combining this faster approach with a Maxwell-Voigt model (MVM) of linear viscoelasticity, based on a slowly diffusing harmonically bound Brownian particle, we rapidly create trajectories of spherical probes in soft viscoelastic materials over more than 12 orders of magnitude in time. Appropriate windowing of these trajectories over different time intervals demonstrates that random walk for the MVM is neither self-similar nor self-affine, even if the viscoelastic material is isotropic. We extend this approach to spatially anisotropic viscoelastic materials, using binning to calculate the anisotropic mean square displacements and creep compliances along different orthogonal directions. The elimination of a fixed time step in simulations of random processes, including random walks, opens up interesting possibilities for modeling dynamics and response over a highly extended temporal dynamic range.

Computational issues in the simulation of two-dimensional discrete dislocation mechanics

NASA Astrophysics Data System (ADS)

Segurado, J.; LLorca, J.; Romero, I.

2007-06-01

The effect of the integration time step and the introduction of a cut-off velocity for the dislocation motion was analysed in discrete dislocation dynamics (DD) simulations of a single crystal microbeam. Two loading modes, bending and uniaxial tension, were examined. It was found that a longer integration time step led to a progressive increment of the oscillations in the numerical solution, which would eventually diverge. This problem could be corrected in the simulations carried out in bending by introducing a cut-off velocity for the dislocation motion. This strategy (long integration times and a cut-off velocity for the dislocation motion) did not recover, however, the solution computed with very short time steps in uniaxial tension: the dislocation density was overestimated and the dislocation patterns modified. The different response to the same numerical algorithm was explained in terms of the nature of the dislocations generated in each case: geometrically necessary in bending and statistically stored in tension. The evolution of the dislocation density in the former was controlled by the plastic curvature of the beam and was independent of the details of the simulations. On the contrary, the steady-state dislocation density in tension was determined by the balance between nucleation of dislocations and those which are annihilated or which exit the beam. Changes in the DD imposed by the cut-off velocity altered this equilibrium and the solution. These results point to the need for detailed analyses of the accuracy and stability of the dislocation dynamic simulations to ensure that the results obtained are not fundamentally affected by the numerical strategies used to solve this complex problem.

Accelerated Monte Carlo Simulation on the Chemical Stage in Water Radiolysis using GPU

PubMed Central

Tian, Zhen; Jiang, Steve B.; Jia, Xun

2018-01-01

The accurate simulation of water radiolysis is an important step to understand the mechanisms of radiobiology and quantitatively test some hypotheses regarding radiobiological effects. However, the simulation of water radiolysis is highly time consuming, taking hours or even days to be completed by a conventional CPU processor. This time limitation hinders cell-level simulations for a number of research studies. We recently initiated efforts to develop gMicroMC, a GPU-based fast microscopic MC simulation package for water radiolysis. The first step of this project focused on accelerating the simulation of the chemical stage, the most time consuming stage in the entire water radiolysis process. A GPU-friendly parallelization strategy was designed to address the highly correlated many-body simulation problem caused by the mutual competitive chemical reactions between the radiolytic molecules. Two cases were tested, using a 750 keV electron and a 5 MeV proton incident in pure water, respectively. The time-dependent yields of all the radiolytic species during the chemical stage were used to evaluate the accuracy of the simulation. The relative differences between our simulation and the Geant4-DNA simulation were on average 5.3% and 4.4% for the two cases. Our package, executed on an Nvidia Titan black GPU card, successfully completed the chemical stage simulation of the two cases within 599.2 s and 489.0 s. As compared with Geant4-DNA that was executed on an Intel i7-5500U CPU processor and needed 28.6 h and 26.8 h for the two cases using a single CPU core, our package achieved a speed-up factor of 171.1-197.2. PMID:28323637

Accelerated Monte Carlo simulation on the chemical stage in water radiolysis using GPU

NASA Astrophysics Data System (ADS)

Tian, Zhen; Jiang, Steve B.; Jia, Xun

2017-04-01

The accurate simulation of water radiolysis is an important step to understand the mechanisms of radiobiology and quantitatively test some hypotheses regarding radiobiological effects. However, the simulation of water radiolysis is highly time consuming, taking hours or even days to be completed by a conventional CPU processor. This time limitation hinders cell-level simulations for a number of research studies. We recently initiated efforts to develop gMicroMC, a GPU-based fast microscopic MC simulation package for water radiolysis. The first step of this project focused on accelerating the simulation of the chemical stage, the most time consuming stage in the entire water radiolysis process. A GPU-friendly parallelization strategy was designed to address the highly correlated many-body simulation problem caused by the mutual competitive chemical reactions between the radiolytic molecules. Two cases were tested, using a 750 keV electron and a 5 MeV proton incident in pure water, respectively. The time-dependent yields of all the radiolytic species during the chemical stage were used to evaluate the accuracy of the simulation. The relative differences between our simulation and the Geant4-DNA simulation were on average 5.3% and 4.4% for the two cases. Our package, executed on an Nvidia Titan black GPU card, successfully completed the chemical stage simulation of the two cases within 599.2 s and 489.0 s. As compared with Geant4-DNA that was executed on an Intel i7-5500U CPU processor and needed 28.6 h and 26.8 h for the two cases using a single CPU core, our package achieved a speed-up factor of 171.1-197.2.

Accelerated Monte Carlo simulation on the chemical stage in water radiolysis using GPU.

PubMed

Tian, Zhen; Jiang, Steve B; Jia, Xun

2017-04-21

The accurate simulation of water radiolysis is an important step to understand the mechanisms of radiobiology and quantitatively test some hypotheses regarding radiobiological effects. However, the simulation of water radiolysis is highly time consuming, taking hours or even days to be completed by a conventional CPU processor. This time limitation hinders cell-level simulations for a number of research studies. We recently initiated efforts to develop gMicroMC, a GPU-based fast microscopic MC simulation package for water radiolysis. The first step of this project focused on accelerating the simulation of the chemical stage, the most time consuming stage in the entire water radiolysis process. A GPU-friendly parallelization strategy was designed to address the highly correlated many-body simulation problem caused by the mutual competitive chemical reactions between the radiolytic molecules. Two cases were tested, using a 750 keV electron and a 5 MeV proton incident in pure water, respectively. The time-dependent yields of all the radiolytic species during the chemical stage were used to evaluate the accuracy of the simulation. The relative differences between our simulation and the Geant4-DNA simulation were on average 5.3% and 4.4% for the two cases. Our package, executed on an Nvidia Titan black GPU card, successfully completed the chemical stage simulation of the two cases within 599.2 s and 489.0 s. As compared with Geant4-DNA that was executed on an Intel i7-5500U CPU processor and needed 28.6 h and 26.8 h for the two cases using a single CPU core, our package achieved a speed-up factor of 171.1-197.2.

Real-time micro-modelling of city evacuations

NASA Astrophysics Data System (ADS)

Löhner, Rainald; Haug, Eberhard; Zinggerling, Claudio; Oñate, Eugenio

2018-01-01

A methodology to integrate geographical information system (GIS) data with large-scale pedestrian simulations has been developed. Advances in automatic data acquisition and archiving from GIS databases, automatic input for pedestrian simulations, as well as scalable pedestrian simulation tools have made it possible to simulate pedestrians at the individual level for complete cities in real time. An example that simulates the evacuation of the city of Barcelona demonstrates that this is now possible. This is the first step towards a fully integrated crowd prediction and management tool that takes into account not only data gathered in real time from cameras, cell phones or other sensors, but also merges these with advanced simulation tools to predict the future state of the crowd.

Campus Energy Model for Control and Performance Validation

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

2014-09-19

The core of the modeling platform is an extensible block library for the MATLAB/Simulink software suite. The platform enables true co-simulation (interaction at each simulation time step) with NREL's state-of-the-art modeling tools and other energy modeling software.

Development of annualized diameter and height growth equations for red alder: preliminary results.

Treesearch

Aaron Weiskittel; Sean M. Garber; Greg Johnson; Doug Maguire; Robert A. Monserud

2006-01-01

Most individual-tree based growth and yield models use a 5- to 10-year time step, which can make projections for a fast-growing species like red alder quite difficult. Further, it is rather cumbersome to simulate the effects of intensive silvicultural treatments such as thinning or pruning on a time step longer than one year given the highly dynamic nature of growth...

Molecular Simulations in Astrobiology

NASA Technical Reports Server (NTRS)

Pohorille, Andrew; Wilson, Michael A.; Schweighofer, Karl; Chipot, Christophe; New, Michael H.

2000-01-01

One of the main goals of astrobiology is to understand the origin of cellular life. The most direct approach to this problem is to construct laboratory models of protocells. Such efforts, currently underway in the NASA Astrobiology Program, are accompanied by computational studies aimed at explaining self-organization of simple molecules into ordered structures that are capable of performing protocellular functions. Many of these functions, such as importing nutrients, capturing energy and responding to changes in the environment, are carried out by proteins bound to membranes. We use computer simulations to address the following questions about these proteins: (1) How do small proteins self-organize into ordered structures at water-membrane interfaces and insert into membranes? (2) How do peptides form membrane-spanning structures (e.g. channels)? (3) By what mechanisms do such structures perform their functions? The simulations are performed using the molecular dynamics method. In this method, Newton's equations of motion for each atom in the system are solved iteratively. At each time step, the forces exerted on each atom by the remaining atoms are evaluated by dividing them into two parts. Short-range forces are calculated in real space while long-range forces are evaluated in reciprocal space, using a particle-mesh algorithm which is of order O(NInN). With a time step of 2 femtoseconds, problems occurring on multi-nanosecond time scales (10(exp 6)-10(exp 8) time steps) are accessible. To address a broader range of problems, simulations need to be extended by three orders of magnitude, which requires algorithmic improvements and codes scalable to a large number of processors. Work in this direction is in progress. Two series of simulations are discussed. In one series, it is shown that nonpolar peptides, disordered in water, translocate to the nonpolar interior of the membrane and fold into helical structures (see Figure). Once in the membrane, the peptides exhibit orientational flexibility with changing conditions, which may have provided a mechanism of transmitting signals between the protocell and its environment. In another series of simulations, the mechanism by which a simple protein channel efficiently mediates proton transport across membranes was investigated. This process is a key step in cellular bioenergetics. In the channel under study, proton transport is gated by four histidines that occlude the channel pore. The simulations identify the mechanisms by which protons move through the gate.

Short-term Time Step Convergence in a Climate Model

DOE PAGES

Wan, Hui; Rasch, Philip J.; Taylor, Mark; ...

2015-02-11

A testing procedure is designed to assess the convergence property of a global climate model with respect to time step size, based on evaluation of the root-mean-square temperature difference at the end of very short (1 h) simulations with time step sizes ranging from 1 s to 1800 s. A set of validation tests conducted without sub-grid scale parameterizations confirmed that the method was able to correctly assess the convergence rate of the dynamical core under various configurations. The testing procedure was then applied to the full model, and revealed a slow convergence of order 0.4 in contrast to themore » expected first-order convergence. Sensitivity experiments showed without ambiguity that the time stepping errors in the model were dominated by those from the stratiform cloud parameterizations, in particular the cloud microphysics. This provides a clear guidance for future work on the design of more accurate numerical methods for time stepping and process coupling in the model.« less

Molecular dynamics based enhanced sampling of collective variables with very large time steps.

PubMed

Chen, Pei-Yang; Tuckerman, Mark E

2018-01-14

Enhanced sampling techniques that target a set of collective variables and that use molecular dynamics as the driving engine have seen widespread application in the computational molecular sciences as a means to explore the free-energy landscapes of complex systems. The use of molecular dynamics as the fundamental driver of the sampling requires the introduction of a time step whose magnitude is limited by the fastest motions in a system. While standard multiple time-stepping methods allow larger time steps to be employed for the slower and computationally more expensive forces, the maximum achievable increase in time step is limited by resonance phenomena, which inextricably couple fast and slow motions. Recently, we introduced deterministic and stochastic resonance-free multiple time step algorithms for molecular dynamics that solve this resonance problem and allow ten- to twenty-fold gains in the large time step compared to standard multiple time step algorithms [P. Minary et al., Phys. Rev. Lett. 93, 150201 (2004); B. Leimkuhler et al., Mol. Phys. 111, 3579-3594 (2013)]. These methods are based on the imposition of isokinetic constraints that couple the physical system to Nosé-Hoover chains or Nosé-Hoover Langevin schemes. In this paper, we show how to adapt these methods for collective variable-based enhanced sampling techniques, specifically adiabatic free-energy dynamics/temperature-accelerated molecular dynamics, unified free-energy dynamics, and by extension, metadynamics, thus allowing simulations employing these methods to employ similarly very large time steps. The combination of resonance-free multiple time step integrators with free-energy-based enhanced sampling significantly improves the efficiency of conformational exploration.

Molecular dynamics based enhanced sampling of collective variables with very large time steps

NASA Astrophysics Data System (ADS)

Chen, Pei-Yang; Tuckerman, Mark E.

2018-01-01

Enhanced sampling techniques that target a set of collective variables and that use molecular dynamics as the driving engine have seen widespread application in the computational molecular sciences as a means to explore the free-energy landscapes of complex systems. The use of molecular dynamics as the fundamental driver of the sampling requires the introduction of a time step whose magnitude is limited by the fastest motions in a system. While standard multiple time-stepping methods allow larger time steps to be employed for the slower and computationally more expensive forces, the maximum achievable increase in time step is limited by resonance phenomena, which inextricably couple fast and slow motions. Recently, we introduced deterministic and stochastic resonance-free multiple time step algorithms for molecular dynamics that solve this resonance problem and allow ten- to twenty-fold gains in the large time step compared to standard multiple time step algorithms [P. Minary et al., Phys. Rev. Lett. 93, 150201 (2004); B. Leimkuhler et al., Mol. Phys. 111, 3579-3594 (2013)]. These methods are based on the imposition of isokinetic constraints that couple the physical system to Nosé-Hoover chains or Nosé-Hoover Langevin schemes. In this paper, we show how to adapt these methods for collective variable-based enhanced sampling techniques, specifically adiabatic free-energy dynamics/temperature-accelerated molecular dynamics, unified free-energy dynamics, and by extension, metadynamics, thus allowing simulations employing these methods to employ similarly very large time steps. The combination of resonance-free multiple time step integrators with free-energy-based enhanced sampling significantly improves the efficiency of conformational exploration.

Simulation trainer for practicing emergent open thoracotomy procedures.

PubMed

Hamilton, Allan J; Prescher, Hannes; Biffar, David E; Poston, Robert S

2015-07-01

An emergent open thoracotomy (OT) is a high-risk, low-frequency procedure uniquely suited for simulation training. We developed a cost-effective Cardiothoracic (CT) Surgery trainer and assessed its potential for improving technical and interprofessional skills during an emergent simulated OT. We modified a commercially available mannequin torso with artificial tissue models to create a custom CT Surgery trainer. The trainer's feasibility for simulating emergent OT was tested using a multidisciplinary CT team in three consecutive in situ simulations. Five discretely observable milestones were identified as requisite steps in carrying out an emergent OT; namely (1) diagnosis and declaration of a code situation, (2) arrival of the code cart, (3) arrival of the thoracotomy tray, (4) initiation of the thoracotomy incision, and (5) defibrillation of a simulated heart. The time required for a team to achieve each discrete step was measured by an independent observer over the course of each OT simulation trial and compared. Over the course of the three OT simulation trials conducted in the coronary care unit, there was an average reduction of 29.5% (P < 0.05) in the times required to achieve the five critical milestones. The time required to complete the whole OT procedure improved by 7 min and 31 s from the initial to the final trial-an overall improvement of 40%. In our preliminary evaluation, the CT Surgery trainer appears to be useful for improving team performance during a simulated emergent bedside OT in the coronary care unit. Copyright © 2015 Elsevier Inc. All rights reserved.

Capillary fluctuations of surface steps: An atomistic simulation study for the model Cu(111) system

NASA Astrophysics Data System (ADS)

Freitas, Rodrigo; Frolov, Timofey; Asta, Mark

2017-10-01

Molecular dynamics (MD) simulations are employed to investigate the capillary fluctuations of steps on the surface of a model metal system. The fluctuation spectrum, characterized by the wave number (k ) dependence of the mean squared capillary-wave amplitudes and associated relaxation times, is calculated for 〈110 〉 and 〈112 〉 steps on the {111 } surface of elemental copper near the melting temperature of the classical potential model considered. Step stiffnesses are derived from the MD results, yielding values from the largest system sizes of (37 ±1 ) meV/A ˚ for the different line orientations, implying that the stiffness is isotropic within the statistical precision of the calculations. The fluctuation lifetimes are found to vary by approximately four orders of magnitude over the range of wave numbers investigated, displaying a k dependence consistent with kinetics governed by step-edge mediated diffusion. The values for step stiffness derived from these simulations are compared to step free energies for the same system and temperature obtained in a recent MD-based thermodynamic-integration (TI) study [Freitas, Frolov, and Asta, Phys. Rev. B 95, 155444 (2017), 10.1103/PhysRevB.95.155444]. Results from the capillary-fluctuation analysis and TI calculations yield statistically significant differences that are discussed within the framework of statistical-mechanical theories for configurational contributions to step free energies.

A local time stepping algorithm for GPU-accelerated 2D shallow water models

NASA Astrophysics Data System (ADS)

Dazzi, Susanna; Vacondio, Renato; Dal Palù, Alessandro; Mignosa, Paolo

2018-01-01

In the simulation of flooding events, mesh refinement is often required to capture local bathymetric features and/or to detail areas of interest; however, if an explicit finite volume scheme is adopted, the presence of small cells in the domain can restrict the allowable time step due to the stability condition, thus reducing the computational efficiency. With the aim of overcoming this problem, the paper proposes the application of a Local Time Stepping (LTS) strategy to a GPU-accelerated 2D shallow water numerical model able to handle non-uniform structured meshes. The algorithm is specifically designed to exploit the computational capability of GPUs, minimizing the overheads associated with the LTS implementation. The results of theoretical and field-scale test cases show that the LTS model guarantees appreciable reductions in the execution time compared to the traditional Global Time Stepping strategy, without compromising the solution accuracy.

Reconstructing Genetic Regulatory Networks Using Two-Step Algorithms with the Differential Equation Models of Neural Networks.

PubMed

Chen, Chi-Kan

2017-07-26

The identification of genetic regulatory networks (GRNs) provides insights into complex cellular processes. A class of recurrent neural networks (RNNs) captures the dynamics of GRN. Algorithms combining the RNN and machine learning schemes were proposed to reconstruct small-scale GRNs using gene expression time series. We present new GRN reconstruction methods with neural networks. The RNN is extended to a class of recurrent multilayer perceptrons (RMLPs) with latent nodes. Our methods contain two steps: the edge rank assignment step and the network construction step. The former assigns ranks to all possible edges by a recursive procedure based on the estimated weights of wires of RNN/RMLP (RE RNN /RE RMLP ), and the latter constructs a network consisting of top-ranked edges under which the optimized RNN simulates the gene expression time series. The particle swarm optimization (PSO) is applied to optimize the parameters of RNNs and RMLPs in a two-step algorithm. The proposed RE RNN -RNN and RE RMLP -RNN algorithms are tested on synthetic and experimental gene expression time series of small GRNs of about 10 genes. The experimental time series are from the studies of yeast cell cycle regulated genes and E. coli DNA repair genes. The unstable estimation of RNN using experimental time series having limited data points can lead to fairly arbitrary predicted GRNs. Our methods incorporate RNN and RMLP into a two-step structure learning procedure. Results show that the RE RMLP using the RMLP with a suitable number of latent nodes to reduce the parameter dimension often result in more accurate edge ranks than the RE RNN using the regularized RNN on short simulated time series. Combining by a weighted majority voting rule the networks derived by the RE RMLP -RNN using different numbers of latent nodes in step one to infer the GRN, the method performs consistently and outperforms published algorithms for GRN reconstruction on most benchmark time series. The framework of two-step algorithms can potentially incorporate with different nonlinear differential equation models to reconstruct the GRN.

EXPONENTIAL TIME DIFFERENCING FOR HODGKIN–HUXLEY-LIKE ODES

PubMed Central

Börgers, Christoph; Nectow, Alexander R.

2013-01-01

Several authors have proposed the use of exponential time differencing (ETD) for Hodgkin–Huxley-like partial and ordinary differential equations (PDEs and ODEs). For Hodgkin–Huxley-like PDEs, ETD is attractive because it can deal effectively with the stiffness issues that diffusion gives rise to. However, large neuronal networks are often simulated assuming “space-clamped” neurons, i.e., using the Hodgkin–Huxley ODEs, in which there are no diffusion terms. Our goal is to clarify whether ETD is a good idea even in that case. We present a numerical comparison of first- and second-order ETD with standard explicit time-stepping schemes (Euler’s method, the midpoint method, and the classical fourth-order Runge–Kutta method). We find that in the standard schemes, the stable computation of the very rapid rising phase of the action potential often forces time steps of a small fraction of a millisecond. This can result in an expensive calculation yielding greater overall accuracy than needed. Although it is tempting at first to try to address this issue with adaptive or fully implicit time-stepping, we argue that neither is effective here. The main advantage of ETD for Hodgkin–Huxley-like systems of ODEs is that it allows underresolution of the rising phase of the action potential without causing instability, using time steps on the order of one millisecond. When high quantitative accuracy is not necessary and perhaps, because of modeling inaccuracies, not even useful, ETD allows much faster simulations than standard explicit time-stepping schemes. The second-order ETD scheme is found to be substantially more accurate than the first-order one even for large values of Δt. PMID:24058276

Simplified energy-balance model for pragmatic multi-dimensional device simulation

NASA Astrophysics Data System (ADS)

Chang, Duckhyun; Fossum, Jerry G.

1997-11-01

To pragmatically account for non-local carrier heating and hot-carrier effects such as velocity overshoot and impact ionization in multi-dimensional numerical device simulation, a new simplified energy-balance (SEB) model is developed and implemented in FLOODS[16] as a pragmatic option. In the SEB model, the energy-relaxation length is estimated from a pre-process drift-diffusion simulation using the carrier-velocity distribution predicted throughout the device domain, and is used without change in a subsequent simpler hydrodynamic (SHD) simulation. The new SEB model was verified by comparison of two-dimensional SHD and full HD DC simulations of a submicron MOSFET. The SHD simulations yield detailed distributions of carrier temperature, carrier velocity, and impact-ionization rate, which agree well with the full HD simulation results obtained with FLOODS. The most noteworthy feature of the new SEB/SHD model is its computational efficiency, which results from reduced Newton iteration counts caused by the enhanced linearity. Relative to full HD, SHD simulation times can be shorter by as much as an order of magnitude since larger voltage steps for DC sweeps and larger time steps for transient simulations can be used. The improved computational efficiency can enable pragmatic three-dimensional SHD device simulation as well, for which the SEB implementation would be straightforward as it is in FLOODS or any robust HD simulator.

A scale-free network with limiting on vertices

NASA Astrophysics Data System (ADS)

Tang, Lian; Wang, Bin

2010-05-01

We propose and analyze a random graph model which explains a phenomena in the economic company network in which company may not expand its business at some time due to the limiting of money and capacity. The random graph process is defined as follows: at any time-step t, (i) with probability α(k) and independently of other time-step, each vertex vi (i≤t-1) is inactive which means it cannot be connected by more edges, where k is the degree of vi at the time-step t; (ii) a new vertex vt is added along with m edges incident with vt at one time and its neighbors are chosen in the manner of preferential attachment. We prove that the degree distribution P(k) of this random graph process satisfies P(k)∝C1k if α(ṡ) is a constant α0; and P(k)∝C2k-3 if α(ℓ)↓0 as ℓ↑∞, where C1,C2 are two positive constants. The analytical result is found to be in good agreement with that obtained by numerical simulations. Furthermore, we get the degree distributions in this model with m-varying functions by simulation.

Extending the FairRoot framework to allow for simulation and reconstruction of free streaming data

NASA Astrophysics Data System (ADS)

Al-Turany, M.; Klein, D.; Manafov, A.; Rybalchenko, A.; Uhlig, F.

2014-06-01

The FairRoot framework is the standard framework for simulation, reconstruction and data analysis for the FAIR experiments. The framework is designed to optimise the accessibility for beginners and developers, to be flexible and to cope with future developments. FairRoot enhances the synergy between the different physics experiments. As a first step toward simulation of free streaming data, the time based simulation was introduced to the framework. The next step is the event source simulation. This is achieved via a client server system. After digitization the so called "samplers" can be started, where sampler can read the data of the corresponding detector from the simulation files and make it available for the reconstruction clients. The system makes it possible to develop and validate the online reconstruction algorithms. In this work, the design and implementation of the new architecture and the communication layer will be described.

A new and inexpensive non-bit-for-bit solution reproducibility test based on time step convergence (TSC1.0)

DOE PAGES

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

2017-02-03

A test procedure is proposed for identifying numerically significant solution changes in evolution equations used in atmospheric models. The test issues a fail signal when any code modifications or computing environment changes lead to solution differences that exceed the known time step sensitivity of the reference model. Initial evidence is provided using the Community Atmosphere Model (CAM) version 5.3 that the proposed procedure can be used to distinguish rounding-level solution changes from impacts of compiler optimization or parameter perturbation, which are known to cause substantial differences in the simulated climate. The test is not exhaustive since it does not detect issues associatedmore » with diagnostic calculations that do not feedback to the model state variables. Nevertheless, it provides a practical and objective way to assess the significance of solution changes. The short simulation length implies low computational cost. The independence between ensemble members allows for parallel execution of all simulations, thus facilitating fast turnaround. The new method is simple to implement since it does not require any code modifications. We expect that the same methodology can be used for any geophysical model to which the concept of time step  convergence is applicable.« less

Performance of the NASA Airborne Radar with the Windshear Database for Forward-Looking Systems

NASA Technical Reports Server (NTRS)

Switzer, George F.; Britt, Charles L.

1996-01-01

This document describes the simulation approach used to test the performance of the NASA airborne windshear radar. An explanation of the actual radar hardware and processing algorithms provides an understanding of the parameters used in the simulation program. This report also contains a brief overview of the NASA airborne windshear radar experimental flight test results. A description of the radar simulation program shows the capabilities of the program and the techniques used for certification evaluation. Simulation of the NASA radar is comprised of three steps. First, the choice of the ground clutter data must be made. The ground clutter is the return from objects in or nearby an airport facility. The choice of the ground clutter also dictates the aircraft flight path since ground clutter is gathered while in flight. The second step is the choice of the radar parameters and the running of the simulation program which properly combines the ground clutter data with simulated windshear weather data. The simulated windshear weather data is comprised of a number of Terminal Area Simulation System (TASS) model results. The final step is the comparison of the radar simulation results to the known windshear data base. The final evaluation of the radar simulation is based on the ability to detect hazardous windshear with the aircraft at a safe distance while at the same time not displaying false alerts.

Implementation and evaluation of a dilation and evacuation simulation training curriculum.

PubMed

York, Sloane L; McGaghie, William C; Kiley, Jessica; Hammond, Cassing

2016-06-01

To evaluate obstetrics and gynecology resident physicians' performance following a simulation curriculum on dilation and evacuation (D&E) procedures. This study included two phases: simulation curriculum development and resident physician performance evaluation following training on a D&E simulator. Trainees participated in two evaluations. Simulation training evaluated participants performing six cases on a D&E simulator, measuring procedural time and a 26-step checklist of D&E steps. The operative training portion evaluated residents' performance after training on the simulator using mastery learning techniques. Intra-operative evaluation was based on a 21-step checklist score, Objective Structured Assessment of Technical Skills (OSATS), and percentage of cases completed. Twenty-two residents participated in simulation training, demonstrating improved performance from cases one and two to cases five and six, as measured by checklist score and procedural time (p<.001 and p=.001, respectively). Of 10 participants in the operative training, all performed at least three D&Es, while seven performed at least six cases. While checklist scores did not change significantly from the first to sixth case (mean for first case: 18.3; for sixth case: 19.6; p=.593), OSATS ratings improved from case one (19.7) to case three (23.5; p=.001) and to case six (26.8; p=.005). Trainees completed approximately 71.6% of their first case (range: 21.4-100%). By case six, the six participants performed 81.2% of the case (range: 14.3-100%). D&E simulation using a newly-developed uterine model and simulation curriculum improves resident technical skills. Simulation training with mastery learning techniques transferred to high level of performance in OR using checklist. The OSATS measured skills and showed improvement in performance with subsequent cases. Implementation of a D&E simulation curriculum offers potential for improved surgical training and abortion provision. Copyright © 2016 Elsevier Inc. All rights reserved.

Development of an advanced system identification technique for comparing ADAMS analytical results with modal test data for a MICON 65/13 wind turbine

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

Bialasiewicz, J.T.

1995-07-01

This work uses the theory developed in NREL/TP--442-7110 to analyze simulated data from an ADAMS (Automated Dynamic Analysis of Mechanical Systems) model of the MICON 65/13 wind turbine. The Observer/Kalman Filter identification approach is expanded to use input-output time histories from ADAMS simulations or structural test data. A step by step outline is offered on how the tools developed in this research, can be used for validation of the ADAMS model.

Step-by-step design of a single phase 3.3 kV/200 a resistive type superconducting fault current limiter (R-SFCL) and cryostat

NASA Astrophysics Data System (ADS)

Kar, Soumen; Rao, V. V.

2018-07-01

In our first attempt to design a single phase R-SFCL in India, we have chosen the typical rating of a medium voltage level (3.3 kVrms, 200 Arms, 1Φ) R-SFCL. The step-by-step design procedure for the R-SFCL involves conductor selection, time dependent electro-thermal simulations and recovery time optimization after fault removal. In the numerical analysis, effective fault limitation for a fault current of 5 kA for the medium voltage level R-SFCL are simulated. Maximum normal state resistance and maximum temperature rise in the SFCL coil during current limitation are estimated using one-dimensional energy balance equation. Further, a cryogenic system is conceptually designed for aforesaid MV level R-SFCL by considering inner and outer vessel materials, wall-thickness and thermal insulation which can be used for R-SFCL system. Finally, the total thermal load is calculated for the designed R-SFCL cryostat to select a suitable cryo-refrigerator for LN2 re-condensation.

An accelerated algorithm for discrete stochastic simulation of reaction-diffusion systems using gradient-based diffusion and tau-leaping.

PubMed

Koh, Wonryull; Blackwell, Kim T

2011-04-21

Stochastic simulation of reaction-diffusion systems enables the investigation of stochastic events arising from the small numbers and heterogeneous distribution of molecular species in biological cells. Stochastic variations in intracellular microdomains and in diffusional gradients play a significant part in the spatiotemporal activity and behavior of cells. Although an exact stochastic simulation that simulates every individual reaction and diffusion event gives a most accurate trajectory of the system's state over time, it can be too slow for many practical applications. We present an accelerated algorithm for discrete stochastic simulation of reaction-diffusion systems designed to improve the speed of simulation by reducing the number of time-steps required to complete a simulation run. This method is unique in that it employs two strategies that have not been incorporated in existing spatial stochastic simulation algorithms. First, diffusive transfers between neighboring subvolumes are based on concentration gradients. This treatment necessitates sampling of only the net or observed diffusion events from higher to lower concentration gradients rather than sampling all diffusion events regardless of local concentration gradients. Second, we extend the non-negative Poisson tau-leaping method that was originally developed for speeding up nonspatial or homogeneous stochastic simulation algorithms. This method calculates each leap time in a unified step for both reaction and diffusion processes while satisfying the leap condition that the propensities do not change appreciably during the leap and ensuring that leaping does not cause molecular populations to become negative. Numerical results are presented that illustrate the improvement in simulation speed achieved by incorporating these two new strategies.

Interactive Exploration and Analysis of Large-Scale Simulations Using Topology-Based Data Segmentation.

PubMed

Bremer, Peer-Timo; Weber, Gunther; Tierny, Julien; Pascucci, Valerio; Day, Marcus S; Bell, John B

2011-09-01

Large-scale simulations are increasingly being used to study complex scientific and engineering phenomena. As a result, advanced visualization and data analysis are also becoming an integral part of the scientific process. Often, a key step in extracting insight from these large simulations involves the definition, extraction, and evaluation of features in the space and time coordinates of the solution. However, in many applications, these features involve a range of parameters and decisions that will affect the quality and direction of the analysis. Examples include particular level sets of a specific scalar field, or local inequalities between derived quantities. A critical step in the analysis is to understand how these arbitrary parameters/decisions impact the statistical properties of the features, since such a characterization will help to evaluate the conclusions of the analysis as a whole. We present a new topological framework that in a single-pass extracts and encodes entire families of possible features definitions as well as their statistical properties. For each time step we construct a hierarchical merge tree a highly compact, yet flexible feature representation. While this data structure is more than two orders of magnitude smaller than the raw simulation data it allows us to extract a set of features for any given parameter selection in a postprocessing step. Furthermore, we augment the trees with additional attributes making it possible to gather a large number of useful global, local, as well as conditional statistic that would otherwise be extremely difficult to compile. We also use this representation to create tracking graphs that describe the temporal evolution of the features over time. Our system provides a linked-view interface to explore the time-evolution of the graph interactively alongside the segmentation, thus making it possible to perform extensive data analysis in a very efficient manner. We demonstrate our framework by extracting and analyzing burning cells from a large-scale turbulent combustion simulation. In particular, we show how the statistical analysis enabled by our techniques provides new insight into the combustion process.

An energy- and charge-conserving, implicit, electrostatic particle-in-cell algorithm

NASA Astrophysics Data System (ADS)

Chen, G.; Chacón, L.; Barnes, D. C.

2011-08-01

This paper discusses a novel fully implicit formulation for a one-dimensional electrostatic particle-in-cell (PIC) plasma simulation approach. Unlike earlier implicit electrostatic PIC approaches (which are based on a linearized Vlasov-Poisson formulation), ours is based on a nonlinearly converged Vlasov-Ampére (VA) model. By iterating particles and fields to a tight nonlinear convergence tolerance, the approach features superior stability and accuracy properties, avoiding most of the accuracy pitfalls in earlier implicit PIC implementations. In particular, the formulation is stable against temporal (Courant-Friedrichs-Lewy) and spatial (aliasing) instabilities. It is charge- and energy-conserving to numerical round-off for arbitrary implicit time steps (unlike the earlier "energy-conserving" explicit PIC formulation, which only conserves energy in the limit of arbitrarily small time steps). While momentum is not exactly conserved, errors are kept small by an adaptive particle sub-stepping orbit integrator, which is instrumental to prevent particle tunneling (a deleterious effect for long-term accuracy). The VA model is orbit-averaged along particle orbits to enforce an energy conservation theorem with particle sub-stepping. As a result, very large time steps, constrained only by the dynamical time scale of interest, are possible without accuracy loss. Algorithmically, the approach features a Jacobian-free Newton-Krylov solver. A main development in this study is the nonlinear elimination of the new-time particle variables (positions and velocities). Such nonlinear elimination, which we term particle enslavement, results in a nonlinear formulation with memory requirements comparable to those of a fluid computation, and affords us substantial freedom in regards to the particle orbit integrator. Numerical examples are presented that demonstrate the advertised properties of the scheme. In particular, long-time ion acoustic wave simulations show that numerical accuracy does not degrade even with very large implicit time steps, and that significant CPU gains are possible.

Exact charge and energy conservation in implicit PIC with mapped computational meshes

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

Chen, Guangye; Barnes, D. C.

This paper discusses a novel fully implicit formulation for a one-dimensional electrostatic particle-in-cell (PIC) plasma simulation approach. Unlike earlier implicit electrostatic PIC approaches (which are based on a linearized Vlasov Poisson formulation), ours is based on a nonlinearly converged Vlasov Amp re (VA) model. By iterating particles and fields to a tight nonlinear convergence tolerance, the approach features superior stability and accuracy properties, avoiding most of the accuracy pitfalls in earlier implicit PIC implementations. In particular, the formulation is stable against temporal (Courant Friedrichs Lewy) and spatial (aliasing) instabilities. It is charge- and energy-conserving to numerical round-off for arbitrary implicitmore » time steps (unlike the earlier energy-conserving explicit PIC formulation, which only conserves energy in the limit of arbitrarily small time steps). While momentum is not exactly conserved, errors are kept small by an adaptive particle sub-stepping orbit integrator, which is instrumental to prevent particle tunneling (a deleterious effect for long-term accuracy). The VA model is orbit-averaged along particle orbits to enforce an energy conservation theorem with particle sub-stepping. As a result, very large time steps, constrained only by the dynamical time scale of interest, are possible without accuracy loss. Algorithmically, the approach features a Jacobian-free Newton Krylov solver. A main development in this study is the nonlinear elimination of the new-time particle variables (positions and velocities). Such nonlinear elimination, which we term particle enslavement, results in a nonlinear formulation with memory requirements comparable to those of a fluid computation, and affords us substantial freedom in regards to the particle orbit integrator. Numerical examples are presented that demonstrate the advertised properties of the scheme. In particular, long-time ion acoustic wave simulations show that numerical accuracy does not degrade even with very large implicit time steps, and that significant CPU gains are possible.« less

Hybrid method to estimate two-layered superficial tissue optical properties from simulated data of diffuse reflectance spectroscopy.

PubMed

Hsieh, Hong-Po; Ko, Fan-Hua; Sung, Kung-Bin

2018-04-20

An iterative curve fitting method has been applied in both simulation [J. Biomed. Opt.17, 107003 (2012)JBOPFO1083-366810.1117/1.JBO.17.10.107003] and phantom [J. Biomed. Opt.19, 077002 (2014)JBOPFO1083-366810.1117/1.JBO.19.7.077002] studies to accurately extract optical properties and the top layer thickness of a two-layered superficial tissue model from diffuse reflectance spectroscopy (DRS) data. This paper describes a hybrid two-step parameter estimation procedure to address two main issues of the previous method, including (1) high computational intensity and (2) converging to local minima. The parameter estimation procedure contained a novel initial estimation step to obtain an initial guess, which was used by a subsequent iterative fitting step to optimize the parameter estimation. A lookup table was used in both steps to quickly obtain reflectance spectra and reduce computational intensity. On simulated DRS data, the proposed parameter estimation procedure achieved high estimation accuracy and a 95% reduction of computational time compared to previous studies. Furthermore, the proposed initial estimation step led to better convergence of the following fitting step. Strategies used in the proposed procedure could benefit both the modeling and experimental data processing of not only DRS but also related approaches such as near-infrared spectroscopy.

The Development of Visual Interface Enhancements for Player Input to the JTLS (Joint Theater-Level Simulation) Wargame.

DTIC Science & Technology

1987-03-01

38 7. STEP 4 - CURRENT VERSION ..................................... 40 8 . STEP 4 - PROTOTYPE...1- 4 respectively. Tables 2, 4 , 6, and 8 are the respective prototype versions of source code. There are several noticeable differences between the...prompt in the scroll area (to make an input). This is distracting and time consuming. 42 IL a- TABLE 8 STEP 4 - PROTOTYPE Ge tNextEvent MouseClick

A Radiation Chemistry Code Based on the Greens Functions of the Diffusion Equation

NASA Technical Reports Server (NTRS)

Plante, Ianik; Wu, Honglu

2014-01-01

Ionizing radiation produces several radiolytic species such as.OH, e-aq, and H. when interacting with biological matter. Following their creation, radiolytic species diffuse and chemically react with biological molecules such as DNA. Despite years of research, many questions on the DNA damage by ionizing radiation remains, notably on the indirect effect, i.e. the damage resulting from the reactions of the radiolytic species with DNA. To simulate DNA damage by ionizing radiation, we are developing a step-by-step radiation chemistry code that is based on the Green's functions of the diffusion equation (GFDE), which is able to follow the trajectories of all particles and their reactions with time. In the recent years, simulations based on the GFDE have been used extensively in biochemistry, notably to simulate biochemical networks in time and space and are often used as the "gold standard" to validate diffusion-reaction theories. The exact GFDE for partially diffusion-controlled reactions is difficult to use because of its complex form. Therefore, the radial Green's function, which is much simpler, is often used. Hence, much effort has been devoted to the sampling of the radial Green's functions, for which we have developed a sampling algorithm This algorithm only yields the inter-particle distance vector length after a time step; the sampling of the deviation angle of the inter-particle vector is not taken into consideration. In this work, we show that the radial distribution is predicted by the exact radial Green's function. We also use a technique developed by Clifford et al. to generate the inter-particle vector deviation angles, knowing the inter-particle vector length before and after a time step. The results are compared with those predicted by the exact GFDE and by the analytical angular functions for free diffusion. This first step in the creation of the radiation chemistry code should help the understanding of the contribution of the indirect effect in the formation of DNA damage and double-strand breaks.

OGS#PETSc approach for robust and efficient simulations of strongly coupled hydrothermal processes in EGS reservoirs

NASA Astrophysics Data System (ADS)

Watanabe, Norihiro; Blucher, Guido; Cacace, Mauro; Kolditz, Olaf

2016-04-01

A robust and computationally efficient solution is important for 3D modelling of EGS reservoirs. This is particularly the case when the reservoir model includes hydraulic conduits such as induced or natural fractures, fault zones, and wellbore open-hole sections. The existence of such hydraulic conduits results in heterogeneous flow fields and in a strengthened coupling between fluid flow and heat transport processes via temperature dependent fluid properties (e.g. density and viscosity). A commonly employed partitioned solution (or operator-splitting solution) may not robustly work for such strongly coupled problems its applicability being limited by small time step sizes (e.g. 5-10 days) whereas the processes have to be simulated for 10-100 years. To overcome this limitation, an alternative approach is desired which can guarantee a robust solution of the coupled problem with minor constraints on time step sizes. In this work, we present a Newton-Raphson based monolithic coupling approach implemented in the OpenGeoSys simulator (OGS) combined with the Portable, Extensible Toolkit for Scientific Computation (PETSc) library. The PETSc library is used for both linear and nonlinear solvers as well as MPI-based parallel computations. The suggested method has been tested by application to the 3D reservoir site of Groß Schönebeck, in northern Germany. Results show that the exact Newton-Raphson approach can also be limited to small time step sizes (e.g. one day) due to slight oscillations in the temperature field. The usage of a line search technique and modification of the Jacobian matrix were necessary to achieve robust convergence of the nonlinear solution. For the studied example, the proposed monolithic approach worked even with a very large time step size of 3.5 years.

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

Wemhoff, A P; Burnham, A K; Nichols III, A L

The reduction of the number of reactions in kinetic models for both the HMX beta-delta phase transition and thermal cookoff provides an attractive alternative to traditional multi-stage kinetic models due to reduced calibration effort requirements. In this study, we use the LLNL code ALE3D to provide calibrated kinetic parameters for a two-reaction bidirectional beta-delta HMX phase transition model based on Sandia Instrumented Thermal Ignition (SITI) and Scaled Thermal Explosion (STEX) temperature history curves, and a Prout-Tompkins cookoff model based on One-Dimensional Time to Explosion (ODTX) data. Results show that the two-reaction bidirectional beta-delta transition model presented here agrees as wellmore » with STEX and SITI temperature history curves as a reversible four-reaction Arrhenius model, yet requires an order of magnitude less computational effort. In addition, a single-reaction Prout-Tompkins model calibrated to ODTX data provides better agreement with ODTX data than a traditional multi-step Arrhenius model, and can contain up to 90% less chemistry-limited time steps for low-temperature ODTX simulations. Manual calibration methods for the Prout-Tompkins kinetics provide much better agreement with ODTX experimental data than parameters derived from Differential Scanning Calorimetry (DSC) measurements at atmospheric pressure. The predicted surface temperature at explosion for STEX cookoff simulations is a weak function of the cookoff model used, and a reduction of up to 15% of chemistry-limited time steps can be achieved by neglecting the beta-delta transition for this type of simulation. Finally, the inclusion of the beta-delta transition model in the overall kinetics model can affect the predicted time to explosion by 1% for the traditional multi-step Arrhenius approach, while up to 11% using a Prout-Tompkins cookoff model.« less

Evaluating simulations of daily discharge from large watersheds using autoregression and an index of flashiness

USDA-ARS?s Scientific Manuscript database

Watershed models are calibrated to simulate stream discharge as accurately as possible. Modelers will often calculate model validation statistics on aggregate (often monthly) time periods, rather than the daily step at which models typically operate. This is because daily hydrologic data exhibit lar...

Operating system for a real-time multiprocessor propulsion system simulator. User's manual

NASA Technical Reports Server (NTRS)

Cole, G. L.

1985-01-01

The NASA Lewis Research Center is developing and evaluating experimental hardware and software systems to help meet future needs for real-time, high-fidelity simulations of air-breathing propulsion systems. Specifically, the real-time multiprocessor simulator project focuses on the use of multiple microprocessors to achieve the required computing speed and accuracy at relatively low cost. Operating systems for such hardware configurations are generally not available. A real time multiprocessor operating system (RTMPOS) that supports a variety of multiprocessor configurations was developed at Lewis. With some modification, RTMPOS can also support various microprocessors. RTMPOS, by means of menus and prompts, provides the user with a versatile, user-friendly environment for interactively loading, running, and obtaining results from a multiprocessor-based simulator. The menu functions are described and an example simulation session is included to demonstrate the steps required to go from the simulation loading phase to the execution phase.

Simulation center training as a means to improve resident performance in percutaneous noncontinuous CT-guided fluoroscopic procedures with dose reduction.

PubMed

Mendiratta-Lala, Mishal; Williams, Todd R; Mendiratta, Vivek; Ahmed, Hafeez; Bonnett, John W

2015-04-01

The purpose of this study was to evaluate the effectiveness of a multifaceted simulation-based resident training for CT-guided fluoroscopic procedures by measuring procedural and technical skills, radiation dose, and procedure times before and after simulation training. A prospective analysis included 40 radiology residents and eight staff radiologists. Residents took an online pretest to assess baseline procedural knowledge. Second-through fourth-year residents' baseline technical skills with a procedural phantom were evaluated. First-through third-year residents then underwent formal didactic and simulation-based procedural and technical training with one of two interventional radiologists and followed the training with 1 month of supervised phantom-based practice. Thereafter, residents underwent final written and practical examinations. The practical examination included essential items from a 20-point checklist, including site and side marking, consent, time-out, and sterile technique along with a technical skills portion assessing pedal steps, radiation dose, needle redirects, and procedure time. The results indicated statistically significant improvement in procedural and technical skills after simulation training. For residents, the median number of pedal steps decreased by three (p=0.001), median dose decreased by 15.4 mGy (p<0.001), median procedure time decreased by 4.0 minutes (p<0.001), median number of needle redirects decreased by 1.0 (p=0.005), and median number of 20-point checklist items successfully completed increased by three (p<0.001). The results suggest that procedural skills can be acquired and improved by simulation-based training of residents, regardless of experience. CT simulation training decreases procedural time, decreases radiation dose, and improves resident efficiency and confidence, which may transfer to clinical practice with improved patient care and safety.

Hierarchical Engine for Large-scale Infrastructure Co-Simulation

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

2017-04-24

HELICS is designed to support very-large-scale (100,000+ federates) cosimulations with off-the-shelf power-system, communication, market, and end-use tools. Other key features include cross platform operating system support, the integration of both event driven (e.g., packetized communication) and time-series (e.g., power flow) simulations, and the ability to co-iterate among federates to ensure physical model convergence at each time step.

Platform-Independence and Scheduling In a Multi-Threaded Real-Time Simulation

NASA Technical Reports Server (NTRS)

Sugden, Paul P.; Rau, Melissa A.; Kenney, P. Sean

2001-01-01

Aviation research often relies on real-time, pilot-in-the-loop flight simulation as a means to develop new flight software, flight hardware, or pilot procedures. Often these simulations become so complex that a single processor is incapable of performing the necessary computations within a fixed time-step. Threads are an elegant means to distribute the computational work-load when running on a symmetric multi-processor machine. However, programming with threads often requires operating system specific calls that reduce code portability and maintainability. While a multi-threaded simulation allows a significant increase in the simulation complexity, it also increases the workload of a simulation operator by requiring that the operator determine which models run on which thread. To address these concerns an object-oriented design was implemented in the NASA Langley Standard Real-Time Simulation in C++ (LaSRS++) application framework. The design provides a portable and maintainable means to use threads and also provides a mechanism to automatically load balance the simulation models.

Arbitrarily high-order time-stepping schemes based on the operator spectrum theory for high-dimensional nonlinear Klein-Gordon equations

NASA Astrophysics Data System (ADS)

Liu, Changying; Wu, Xinyuan

2017-07-01

In this paper we explore arbitrarily high-order Lagrange collocation-type time-stepping schemes for effectively solving high-dimensional nonlinear Klein-Gordon equations with different boundary conditions. We begin with one-dimensional periodic boundary problems and first formulate an abstract ordinary differential equation (ODE) on a suitable infinity-dimensional function space based on the operator spectrum theory. We then introduce an operator-variation-of-constants formula which is essential for the derivation of our arbitrarily high-order Lagrange collocation-type time-stepping schemes for the nonlinear abstract ODE. The nonlinear stability and convergence are rigorously analysed once the spatial differential operator is approximated by an appropriate positive semi-definite matrix under some suitable smoothness assumptions. With regard to the two dimensional Dirichlet or Neumann boundary problems, our new time-stepping schemes coupled with discrete Fast Sine / Cosine Transformation can be applied to simulate the two-dimensional nonlinear Klein-Gordon equations effectively. All essential features of the methodology are present in one-dimensional and two-dimensional cases, although the schemes to be analysed lend themselves with equal to higher-dimensional case. The numerical simulation is implemented and the numerical results clearly demonstrate the advantage and effectiveness of our new schemes in comparison with the existing numerical methods for solving nonlinear Klein-Gordon equations in the literature.

Contact-aware simulations of particulate Stokesian suspensions

NASA Astrophysics Data System (ADS)

Lu, Libin; Rahimian, Abtin; Zorin, Denis

2017-10-01

We present an efficient, accurate, and robust method for simulation of dense suspensions of deformable and rigid particles immersed in Stokesian fluid in two dimensions. We use a well-established boundary integral formulation for the problem as the foundation of our approach. This type of formulation, with a high-order spatial discretization and an implicit and adaptive time discretization, have been shown to be able to handle complex interactions between particles with high accuracy. Yet, for dense suspensions, very small time-steps or expensive implicit solves as well as a large number of discretization points are required to avoid non-physical contact and intersections between particles, leading to infinite forces and numerical instability. Our method maintains the accuracy of previous methods at a significantly lower cost for dense suspensions. The key idea is to ensure interference-free configuration by introducing explicit contact constraints into the system. While such constraints are unnecessary in the formulation, in the discrete form of the problem, they make it possible to eliminate catastrophic loss of accuracy by preventing contact explicitly. Introducing contact constraints results in a significant increase in stable time-step size for explicit time-stepping, and a reduction in the number of points adequate for stability.

Saddlepoint approximation to the distribution of the total distance of the continuous time random walk

NASA Astrophysics Data System (ADS)

Gatto, Riccardo

2017-12-01

This article considers the random walk over Rp, with p ≥ 2, where a given particle starts at the origin and moves stepwise with uniformly distributed step directions and step lengths following a common distribution. Step directions and step lengths are independent. The case where the number of steps of the particle is fixed and the more general case where it follows an independent continuous time inhomogeneous counting process are considered. Saddlepoint approximations to the distribution of the distance from the position of the particle to the origin are provided. Despite the p-dimensional nature of the random walk, the computations of the saddlepoint approximations are one-dimensional and thus simple. Explicit formulae are derived with dimension p = 3: for uniformly and exponentially distributed step lengths, for fixed and for Poisson distributed number of steps. In these situations, the high accuracy of the saddlepoint approximations is illustrated by numerical comparisons with Monte Carlo simulation. Contribution to the "Topical Issue: Continuous Time Random Walk Still Trendy: Fifty-year History, Current State and Outlook", edited by Ryszard Kutner and Jaume Masoliver.

Nonlinear mathematical modeling and sensitivity analysis of hydraulic drive unit

NASA Astrophysics Data System (ADS)

Kong, Xiangdong; Yu, Bin; Quan, Lingxiao; Ba, Kaixian; Wu, Liujie

2015-09-01

The previous sensitivity analysis researches are not accurate enough and also have the limited reference value, because those mathematical models are relatively simple and the change of the load and the initial displacement changes of the piston are ignored, even experiment verification is not conducted. Therefore, in view of deficiencies above, a nonlinear mathematical model is established in this paper, including dynamic characteristics of servo valve, nonlinear characteristics of pressure-flow, initial displacement of servo cylinder piston and friction nonlinearity. The transfer function block diagram is built for the hydraulic drive unit closed loop position control, as well as the state equations. Through deriving the time-varying coefficient items matrix and time-varying free items matrix of sensitivity equations respectively, the expression of sensitivity equations based on the nonlinear mathematical model are obtained. According to structure parameters of hydraulic drive unit, working parameters, fluid transmission characteristics and measured friction-velocity curves, the simulation analysis of hydraulic drive unit is completed on the MATLAB/Simulink simulation platform with the displacement step 2 mm, 5 mm and 10 mm, respectively. The simulation results indicate that the developed nonlinear mathematical model is sufficient by comparing the characteristic curves of experimental step response and simulation step response under different constant load. Then, the sensitivity function time-history curves of seventeen parameters are obtained, basing on each state vector time-history curve of step response characteristic. The maximum value of displacement variation percentage and the sum of displacement variation absolute values in the sampling time are both taken as sensitivity indexes. The sensitivity indexes values above are calculated and shown visually in histograms under different working conditions, and change rules are analyzed. Then the sensitivity indexes values of four measurable parameters, such as supply pressure, proportional gain, initial position of servo cylinder piston and load force, are verified experimentally on test platform of hydraulic drive unit, and the experimental research shows that the sensitivity analysis results obtained through simulation are approximate to the test results. This research indicates each parameter sensitivity characteristics of hydraulic drive unit, the performance-affected main parameters and secondary parameters are got under different working conditions, which will provide the theoretical foundation for the control compensation and structure optimization of hydraulic drive unit.

TEA CO 2 Laser Simulator: A software tool to predict the output pulse characteristics of TEA CO 2 laser

NASA Astrophysics Data System (ADS)

Abdul Ghani, B.

2005-09-01

"TEA CO 2 Laser Simulator" has been designed to simulate the dynamic emission processes of the TEA CO 2 laser based on the six-temperature model. The program predicts the behavior of the laser output pulse (power, energy, pulse duration, delay time, FWHM, etc.) depending on the physical and geometrical input parameters (pressure ratio of gas mixture, reflecting area of the output mirror, media length, losses, filling and decay factors, etc.). Program summaryTitle of program: TEA_CO2 Catalogue identifier: ADVW Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADVW Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Computer: P.IV DELL PC Setup: Atomic Energy Commission of Syria, Scientific Services Department, Mathematics and Informatics Division Operating system: MS-Windows 9x, 2000, XP Programming language: Delphi 6.0 No. of lines in distributed program, including test data, etc.: 47 315 No. of bytes in distributed program, including test data, etc.:7 681 109 Distribution format:tar.gz Classification: 15 Laser Physics Nature of the physical problem: "TEA CO 2 Laser Simulator" is a program that predicts the behavior of the laser output pulse by studying the effect of the physical and geometrical input parameters on the characteristics of the output laser pulse. The laser active medium consists of a CO 2-N 2-He gas mixture. Method of solution: Six-temperature model, for the dynamics emission of TEA CO 2 laser, has been adapted in order to predict the parameters of laser output pulses. A simulation of the laser electrical pumping was carried out using two approaches; empirical function equation (8) and differential equation (9). Typical running time: The program's running time mainly depends on both integration interval and step; for a 4 μs period of time and 0.001 μs integration step (defaults values used in the program), the running time will be about 4 seconds. Restrictions on the complexity: Using a very small integration step might leads to stop the program run due to the huge number of calculating points and to a small paging file size of the MS-Windows virtual memory. In such case, it is recommended to enlarge the paging file size to the appropriate size, or to use a bigger value of integration step.

Variable Step Integration Coupled with the Method of Characteristics Solution for Water-Hammer Analysis, A Case Study

NASA Technical Reports Server (NTRS)

Turpin, Jason B.

2004-01-01

One-dimensional water-hammer modeling involves the solution of two coupled non-linear hyperbolic partial differential equations (PDEs). These equations result from applying the principles of conservation of mass and momentum to flow through a pipe, and usually the assumption that the speed at which pressure waves propagate through the pipe is constant. In order to solve these equations for the interested quantities (i.e. pressures and flow rates), they must first be converted to a system of ordinary differential equations (ODEs) by either approximating the spatial derivative terms with numerical techniques or using the Method of Characteristics (MOC). The MOC approach is ideal in that no numerical approximation errors are introduced in converting the original system of PDEs into an equivalent system of ODEs. Unfortunately this resulting system of ODEs is bound by a time step constraint so that when integrating the equations the solution can only be obtained at fixed time intervals. If the fluid system to be modeled also contains dynamic components (i.e. components that are best modeled by a system of ODEs), it may be necessary to take extremely small time steps during certain points of the model simulation in order to achieve stability and/or accuracy in the solution. Coupled together, the fixed time step constraint invoked by the MOC, and the occasional need for extremely small time steps in order to obtain stability and/or accuracy, can greatly increase simulation run times. As one solution to this problem, a method for combining variable step integration (VSI) algorithms with the MOC was developed for modeling water-hammer in systems with highly dynamic components. A case study is presented in which reverse flow through a dual-flapper check valve introduces a water-hammer event. The predicted pressure responses upstream of the check-valve are compared with test data.

Design, development, and application of LANDIS-II, a spatial landscape simulation model with flexible temporal and spatial resolution

Treesearch

Robert M. Scheller; James B. Domingo; Brian R. Sturtevant; Jeremy S. Williams; Arnold Rudy; Eric J. Gustafson; David J. Mladenoff

2007-01-01

We introduce LANDIS-II, a landscape model designed to simulate forest succession and disturbances. LANDIS-II builds upon and preserves the functionality of previous LANDIS forest landscape simulation models. LANDIS-II is distinguished by the inclusion of variable time steps for different ecological processes; our use of a rigorous development and testing process used...

Step-by-Step Simulation of Radiation Chemistry Using Green Functions for Diffusion-Influenced Reactions

NASA Technical Reports Server (NTRS)

Plante, Ianik; Cucinotta, Francis A.

2011-01-01

Radiolytic species are formed approximately 1 ps after the passage of ionizing radiation through matter. After their formation, they diffuse and chemically react with other radiolytic species and neighboring biological molecules, leading to various oxidative damage. Therefore, the simulation of radiation chemistry is of considerable importance to understand how radiolytic species damage biological molecules [1]. The step-by-step simulation of chemical reactions is difficult, because the radiolytic species are distributed non-homogeneously in the medium. Consequently, computational approaches based on Green functions for diffusion-influenced reactions should be used [2]. Recently, Green functions for more complex type of reactions have been published [3-4]. We have developed exact random variate generators of these Green functions [5], which will allow us to use them in radiation chemistry codes. Moreover, simulating chemistry using the Green functions is which is computationally very demanding, because the probabilities of reactions between each pair of particles should be evaluated at each timestep [2]. This kind of problem is well adapted for General Purpose Graphic Processing Units (GPGPU), which can handle a large number of similar calculations simultaneously. These new developments will allow us to include more complex reactions in chemistry codes, and to improve the calculation time. This code should be of importance to link radiation track structure simulations and DNA damage models.

Helicopter time-domain electromagnetic numerical simulation based on Leapfrog ADI-FDTD

NASA Astrophysics Data System (ADS)

Guan, S.; Ji, Y.; Li, D.; Wu, Y.; Wang, A.

2017-12-01

We present a three-dimension (3D) Alternative Direction Implicit Finite-Difference Time-Domain (Leapfrog ADI-FDTD) method for the simulation of helicopter time-domain electromagnetic (HTEM) detection. This method is different from the traditional explicit FDTD, or ADI-FDTD. Comparing with the explicit FDTD, leapfrog ADI-FDTD algorithm is no longer limited by Courant-Friedrichs-Lewy(CFL) condition. Thus, the time step is longer. Comparing with the ADI-FDTD, we reduce the equations from 12 to 6 and .the Leapfrog ADI-FDTD method will be easier for the general simulation. First, we determine initial conditions which are adopted from the existing method presented by Wang and Tripp(1993). Second, we derive Maxwell equation using a new finite difference equation by Leapfrog ADI-FDTD method. The purpose is to eliminate sub-time step and retain unconditional stability characteristics. Third, we add the convolution perfectly matched layer (CPML) absorbing boundary condition into the leapfrog ADI-FDTD simulation and study the absorbing effect of different parameters. Different absorbing parameters will affect the absorbing ability. We find the suitable parameters after many numerical experiments. Fourth, We compare the response with the 1-Dnumerical result method for a homogeneous half-space to verify the correctness of our algorithm.When the model contains 107*107*53 grid points, the conductivity is 0.05S/m. The results show that Leapfrog ADI-FDTD need less simulation time and computer storage space, compared with ADI-FDTD. The calculation speed decreases nearly four times, memory occupation decreases about 32.53%. Thus, this algorithm is more efficient than the conventional ADI-FDTD method for HTEM detection, and is more precise than that of explicit FDTD in the late time.

One-dimensional model of interacting-step fluctuations on vicinal surfaces: Analytical formulas and kinetic Monte-Carlo simulations

NASA Astrophysics Data System (ADS)

Patrone, Paul; Einstein, T. L.; Margetis, Dionisios

2011-03-01

We study a 1+1D, stochastic, Burton-Cabrera-Frank (BCF) model of interacting steps fluctuating on a vicinal crystal. The step energy accounts for entropic and nearest-neighbor elastic-dipole interactions. Our goal is to formulate and validate a self-consistent mean-field (MF) formalism to approximately solve the system of coupled, nonlinear stochastic differential equations (SDEs) governing fluctuations in surface motion. We derive formulas for the time-dependent terrace width distribution (TWD) and its steady-state limit. By comparison with kinetic Monte-Carlo simulations, we show that our MF formalism improves upon models in which step interactions are linearized. We also indicate how fitting parameters of our steady state MF TWD may be used to determine the mass transport regime and step interaction energy of certain experimental systems. PP and TLE supported by NSF MRSEC under Grant DMR 05-20471 at U. of Maryland; DM supported by NSF under Grant DMS 08-47587.

Adding fling effects to processed ground‐motion time histories

USGS Publications Warehouse

Kamai, Ronnie; Abrahamson, Norman A.; Graves, Robert

2014-01-01

Fling is the engineering term for the effects of the permanent tectonic offset, caused by a rupturing fault in the recorded ground motions near the fault. It is expressed by a one‐sided pulse in ground velocity and a nonzero final displacement at the end of shaking. Standard processing of earthquake time histories removes some of the fling effects that may be required for engineering applications. A method to parameterize the fling‐step time history and to superimpose it onto traditionally processed time histories has been developed by Abrahamson (2002). In this paper, we first present an update to the Abrahamson (2002) fling‐step models, in which the fling step is parameterized as a single cycle of a sine wave. Parametric models are presented for the sine‐wave amplitude (Dsite) and period (Tf). The expressions for Dsite and Tf are derived from an extensive set of finite‐fault simulations conducted on the Southern California Earthquake Center broadband platform (see Data and Resources). The simulations were run with the Graves and Pitarka (2010) hybrid simulation method and included strike‐slip and reverse scenarios for magnitudes of 6.0–8.2 and dips of 30 through 90. Next, an improved approach for developing design ground motions with fling effects is presented, which deals with the problem of double‐counting intermediate period components that were not removed by the standard ground‐motion processing. Finally, the results are validated against a set of 84 empirical recordings containing fling.

3D Numerical Simulation on the Rockslide Generated Tsunamis

NASA Astrophysics Data System (ADS)

Chuang, M.; Wu, T.; Wang, C.; Chu, C.

2013-12-01

The rockslide generated tsunami is one of the most devastating nature hazards. However, the involvement of the moving obstacle and dynamic free-surface movement makes the numerical simulation a difficult task. To describe both the fluid motion and solid movement at the same time, we newly developed a two-way fully-coupled moving solid algorithm with 3D LES turbulent model. The free-surface movement is tracked by volume of fluid (VOF) method. The two-step projection method is adopted to solve the Navier-Stokes type government equations. In the new moving solid algorithm, a fictitious body force is implicitly prescribed in MAC correction step to make the cell-center velocity satisfied with the obstacle velocity. We called this method the implicit velocity method (IVM). Because no extra terms are added to the pressure Poission correction, the pressure field of the fluid part is stable, which is the key of the two-way fluid-solid coupling. Because no real solid material is presented in the IVM, the time marching step is not restricted to the smallest effective grid size. Also, because the fictitious force is implicitly added to the correction step, the resulting velocity is accurate and fully coupled with the resulting pressure field. We validated the IVM by simulating a floating box moving up and down on the free-surface. We presented the time-history obstacle trajectory and compared it with the experimental data. Very accurate result can be seen in terms of the oscillating amplitude and the period (Fig. 1). We also presented the free-surface comparison with the high-speed snapshots. At the end, the IVM was used to study the rock-slide generated tsunamis (Liu et al., 2005). Good validations on the slide trajectory and the free-surface movement will be presented in the full paper. From the simulation results (Fig. 2), we observed that the rockslide generated waves are manly caused by the rebounding waves from two sides of the sliding rock after the water is dragging down by the solid downward motion. We also found that the turbulence has minor effect to the main flow field. The rock size, rock density, and the steepness of the slope were analyzed to understand their effects to the maximum runup height. The detailed algorithm of IVM, the validation, the simulation and analysis of rockslide tsunami will be presented in the full paper. Figure 1. Time-history trajectory of obstacle for the floating obstacle simulation. Figure 2. Snapshots of the free-surface elevation with streamlines for the rockslide tsunami simulation.

Thermal Analysis System

NASA Technical Reports Server (NTRS)

DiStefano, III, Frank James (Inventor); Wobick, Craig A. (Inventor); Chapman, Kirt Auldwin (Inventor); McCloud, Peter L. (Inventor)

2014-01-01

A thermal fluid system modeler including a plurality of individual components. A solution vector is configured and ordered as a function of one or more inlet dependencies of the plurality of individual components. A fluid flow simulator simulates thermal energy being communicated with the flowing fluid and between first and second components of the plurality of individual components. The simulation extends from an initial time to a later time step and bounds heat transfer to be substantially between the flowing fluid, walls of tubes formed in each of the individual components of the plurality, and between adjacent tubes. Component parameters of the solution vector are updated with simulation results for each of the plurality of individual components of the simulation.

Transport and dielectric properties of water and the influence of coarse-graining: Comparing BMW, SPC/E, and TIP3P models

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

Braun, Daniel; Boresch, Stefan; Steinhauser, Othmar

Long-term molecular dynamics simulations are used to compare the single particle dipole reorientation time, the diffusion constant, the viscosity, and the frequency-dependent dielectric constant of the coarse-grained big multipole water (BMW) model to two common atomistic three-point water models, SPC/E and TIP3P. In particular, the agreement between the calculated viscosity of BMW and the experimental viscosity of water is satisfactory. We also discuss contradictory values for the static dielectric properties reported in the literature. Employing molecular hydrodynamics, we show that the viscosity can be computed from single particle dynamics, circumventing the slow convergence of the standard approaches. Furthermore, our datamore » indicate that the Kivelson relation connecting single particle and collective reorientation time holds true for all systems investigated. Since simulations with coarse-grained force fields often employ extremely large time steps, we also investigate the influence of time step on dynamical properties. We observe a systematic acceleration of system dynamics when increasing the time step. Carefully monitoring energy/temperature conservation is found to be a sufficient criterion for the reliable calculation of dynamical properties. By contrast, recommended criteria based on the ratio of fluctuations of total vs. kinetic energy are not sensitive enough.« less

Predictable 'meta-mechanisms' emerge from feedbacks between transpiration and plant growth and cannot be simply deduced from short-term mechanisms.

PubMed

Tardieu, François; Parent, Boris

2017-06-01

Growth under water deficit is controlled by short-term mechanisms but, because of numerous feedbacks, the combination of these mechanisms over time often results in outputs that cannot be deduced from the simple inspection of individual mechanisms. It can be analysed with dynamic models in which causal relationships between variables are considered at each time-step, allowing calculation of outputs that are routed back to inputs for the next time-step and that can change the system itself. We first review physiological mechanisms involved in seven feedbacks of transpiration on plant growth, involving changes in tissue hydraulic conductance, stomatal conductance, plant architecture and underlying factors such as hormones or aquaporins. The combination of these mechanisms over time can result in non-straightforward conclusions as shown by examples of simulation outputs: 'over production of abscisic acid (ABA) can cause a lower concentration of ABA in the xylem sap ', 'decreasing root hydraulic conductance when evaporative demand is maximum can improve plant performance' and 'rapid root growth can decrease yield'. Systems of equations simulating feedbacks over numerous time-steps result in logical and reproducible emergent properties that can be viewed as 'meta-mechanisms' at plant level, which have similar roles as mechanisms at cell level. © 2016 John Wiley & Sons Ltd.

Ancient numerical daemons of conceptual hydrological modeling: 1. Fidelity and efficiency of time stepping schemes

NASA Astrophysics Data System (ADS)

Clark, Martyn P.; Kavetski, Dmitri

2010-10-01

A major neglected weakness of many current hydrological models is the numerical method used to solve the governing model equations. This paper thoroughly evaluates several classes of time stepping schemes in terms of numerical reliability and computational efficiency in the context of conceptual hydrological modeling. Numerical experiments are carried out using 8 distinct time stepping algorithms and 6 different conceptual rainfall-runoff models, applied in a densely gauged experimental catchment, as well as in 12 basins with diverse physical and hydroclimatic characteristics. Results show that, over vast regions of the parameter space, the numerical errors of fixed-step explicit schemes commonly used in hydrology routinely dwarf the structural errors of the model conceptualization. This substantially degrades model predictions, but also, disturbingly, generates fortuitously adequate performance for parameter sets where numerical errors compensate for model structural errors. Simply running fixed-step explicit schemes with shorter time steps provides a poor balance between accuracy and efficiency: in some cases daily-step adaptive explicit schemes with moderate error tolerances achieved comparable or higher accuracy than 15 min fixed-step explicit approximations but were nearly 10 times more efficient. From the range of simple time stepping schemes investigated in this work, the fixed-step implicit Euler method and the adaptive explicit Heun method emerge as good practical choices for the majority of simulation scenarios. In combination with the companion paper, where impacts on model analysis, interpretation, and prediction are assessed, this two-part study vividly highlights the impact of numerical errors on critical performance aspects of conceptual hydrological models and provides practical guidelines for robust numerical implementation.

An information-carrying and knowledge-producing molecular machine. A Monte-Carlo simulation.

PubMed

Kuhn, Christoph

2012-02-01

The concept called Knowledge is a measure of the quality of genetically transferred information. Its usefulness is demonstrated quantitatively in a Monte-Carlo simulation on critical steps in a origin of life model. The model describes the origin of a bio-like genetic apparatus by a long sequence of physical-chemical steps: it starts with the presence of a self-replicating oligomer and a specifically structured environment in time and space that allow for the formation of aggregates such as assembler-hairpins-devices and, at a later stage, an assembler-hairpins-enzyme device-a first translation machine.

Time Step Considerations when Simulating Dynamic Behavior of High Performance Homes

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

Tabares-Velasco, Paulo Cesar

2016-09-01

Building energy simulations, especially those concerning pre-cooling strategies and cooling/heating peak demand management, require careful analysis and detailed understanding of building characteristics. Accurate modeling of the building thermal response and material properties for thermally massive walls or advanced materials like phase change materials (PCMs) are critically important.

Removal and recovery of acetic acid and two furans during sugar purification of simulated phenols-free biomass hydrolysates.

PubMed

Lee, Sang Cheol

2017-12-01

A cost-effective five-step sugar purification process involving simultaneous removal and recovery of fermentation inhibitors from biomass hydrolysates was first proposed here. Only the three separation steps (PB, PC and PD) in the process were investigated here. Furfural was selectively removed up to 98.4% from a simulated five-component hydrolysate in a cross-current three-stage extraction system with n-hexane. Most of acetic acid in a simulated four-component hydrolysate was selectively removed by emulsion liquid membrane, and it could be concentrated in the stripping solution up to 4.5 times its initial concentration in the feed solution. 5-Hydroxymethylfurfural was selectively removed from a simulated three-component hydrolysate in batch and continuous fixed-bed column adsorption systems with L-493 adsorbent. Also, 5-hydroxymethylfurfural could be concentrated to about 9 times its feed concentration in the continuous adsorption system through a fixed-bed column desorption experiment with aqueous ethanol solution. These results have shown that the proposed purification process was valid. Copyright © 2017 Elsevier Ltd. All rights reserved.

Decreasing the temporal complexity for nonlinear, implicit reduced-order models by forecasting

DOE PAGES

Carlberg, Kevin; Ray, Jaideep; van Bloemen Waanders, Bart

2015-02-14

Implicit numerical integration of nonlinear ODEs requires solving a system of nonlinear algebraic equations at each time step. Each of these systems is often solved by a Newton-like method, which incurs a sequence of linear-system solves. Most model-reduction techniques for nonlinear ODEs exploit knowledge of system's spatial behavior to reduce the computational complexity of each linear-system solve. However, the number of linear-system solves for the reduced-order simulation often remains roughly the same as that for the full-order simulation. We propose exploiting knowledge of the model's temporal behavior to (1) forecast the unknown variable of the reduced-order system of nonlinear equationsmore » at future time steps, and (2) use this forecast as an initial guess for the Newton-like solver during the reduced-order-model simulation. To compute the forecast, we propose using the Gappy POD technique. As a result, the goal is to generate an accurate initial guess so that the Newton solver requires many fewer iterations to converge, thereby decreasing the number of linear-system solves in the reduced-order-model simulation.« less

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

Smith, R.; Harrison, D. E. Jr.

A variable time step integration algorithm for carrying out molecular dynamics simulations of atomic collision cascades is proposed which evaluates the interaction forces only once per time step. The algorithm is tested on some model problems which have exact solutions and is compared against other common methods. These comparisons show that the method has good stability and accuracy. Applications to Ar/sup +/ bombardment of Cu and Si show good accuracy and improved speed to the original method (D. E. Harrison, W. L. Gay, and H. M. Effron, J. Math. Phys. /bold 10/, 1179 (1969)).

Particle simulation of Coulomb collisions: Comparing the methods of Takizuka and Abe and Nanbu

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

Wang Chiaming; Lin, Tungyou; Caflisch, Russel

2008-04-20

The interactions of charged particles in a plasma are governed by long-range Coulomb collision. We compare two widely used Monte Carlo models for Coulomb collisions. One was developed by Takizuka and Abe in 1977, the other was developed by Nanbu in 1997. We perform deterministic and statistical error analysis with respect to particle number and time step. The two models produce similar stochastic errors, but Nanbu's model gives smaller time step errors. Error comparisons between these two methods are presented.

Numerical System Solver Developed for the National Cycle Program

NASA Technical Reports Server (NTRS)

Binder, Michael P.

1999-01-01

As part of the National Cycle Program (NCP), a powerful new numerical solver has been developed to support the simulation of aeropropulsion systems. This software uses a hierarchical object-oriented design. It can provide steady-state and time-dependent solutions to nonlinear and even discontinuous problems typically encountered when aircraft and spacecraft propulsion systems are simulated. It also can handle constrained solutions, in which one or more factors may limit the behavior of the engine system. Timedependent simulation capabilities include adaptive time-stepping and synchronization with digital control elements. The NCP solver is playing an important role in making the NCP a flexible, powerful, and reliable simulation package.

Accelerating Time Integration for the Shallow Water Equations on the Sphere Using GPUs

DOE PAGES

Archibald, R.; Evans, K. J.; Salinger, A.

2015-06-01

The push towards larger and larger computational platforms has made it possible for climate simulations to resolve climate dynamics across multiple spatial and temporal scales. This direction in climate simulation has created a strong need to develop scalable timestepping methods capable of accelerating throughput on high performance computing. This study details the recent advances in the implementation of implicit time stepping of the spectral element dynamical core within the United States Department of Energy (DOE) Accelerated Climate Model for Energy (ACME) on graphical processing units (GPU) based machines. We demonstrate how solvers in the Trilinos project are interfaced with ACMEmore » and GPU kernels to increase computational speed of the residual calculations in the implicit time stepping method for the atmosphere dynamics. We demonstrate the optimization gains and data structure reorganization that facilitates the performance improvements.« less

Implicit Plasma Kinetic Simulation Using The Jacobian-Free Newton-Krylov Method

NASA Astrophysics Data System (ADS)

Taitano, William; Knoll, Dana; Chacon, Luis

2009-11-01

The use of fully implicit time integration methods in kinetic simulation is still area of algorithmic research. A brute-force approach to simultaneously including the field equations and the particle distribution function would result in an intractable linear algebra problem. A number of algorithms have been put forward which rely on an extrapolation in time. They can be thought of as linearly implicit methods or one-step Newton methods. However, issues related to time accuracy of these methods still remain. We are pursuing a route to implicit plasma kinetic simulation which eliminates extrapolation, eliminates phase-space from the linear algebra problem, and converges the entire nonlinear system within a time step. We accomplish all this using the Jacobian-Free Newton-Krylov algorithm. The original research along these lines considered particle methods to advance the distribution function [1]. In the current research we are advancing the Vlasov equations on a grid. Results will be presented which highlight algorithmic details for single species electrostatic problems and coupled ion-electron electrostatic problems. [4pt] [1] H. J. Kim, L. Chac'on, G. Lapenta, ``Fully implicit particle in cell algorithm,'' 47th Annual Meeting of the Division of Plasma Physics, Oct. 24-28, 2005, Denver, CO

Software Comparison for Renewable Energy Deployment in a Distribution Network

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

Gao, David Wenzhong; Muljadi, Eduard; Tian, Tian

The main objective of this report is to evaluate different software options for performing robust distributed generation (DG) power system modeling. The features and capabilities of four simulation tools, OpenDSS, GridLAB-D, CYMDIST, and PowerWorld Simulator, are compared to analyze their effectiveness in analyzing distribution networks with DG. OpenDSS and GridLAB-D, two open source software, have the capability to simulate networks with fluctuating data values. These packages allow the running of a simulation each time instant by iterating only the main script file. CYMDIST, a commercial software, allows for time-series simulation to study variations on network controls. PowerWorld Simulator, another commercialmore » tool, has a batch mode simulation function through the 'Time Step Simulation' tool, which obtains solutions for a list of specified time points. PowerWorld Simulator is intended for analysis of transmission-level systems, while the other three are designed for distribution systems. CYMDIST and PowerWorld Simulator feature easy-to-use graphical user interfaces (GUIs). OpenDSS and GridLAB-D, on the other hand, are based on command-line programs, which increase the time necessary to become familiar with the software packages.« less

Migration mechanisms of a faceted grain boundary

NASA Astrophysics Data System (ADS)

Hadian, R.; Grabowski, B.; Finnis, M. W.; Neugebauer, J.

2018-04-01

We report molecular dynamics simulations and their analysis for a mixed tilt and twist grain boundary vicinal to the Σ 7 symmetric tilt boundary of the type {1 2 3 } in aluminum. When minimized in energy at 0 K , a grain boundary of this type exhibits nanofacets that contain kinks. We observe that at higher temperatures of migration simulations, given extended annealing times, it is energetically favorable for these nanofacets to coalesce into a large terrace-facet structure. Therefore, we initiate the simulations from such a structure and study as a function of applied driving force and temperature how the boundary migrates. We find the migration of a faceted boundary can be described in terms of the flow of steps. The migration is dominated at lower driving force by the collective motion of the steps incorporated in the facet, and at higher driving forces by the step detachment from the terrace-facet junction and propagation of steps across the terraces. The velocity of steps on terraces is faster than their velocity when incorporated in the facet, and very much faster than the velocity of the facet profile itself, which is almost stationary. A simple kinetic Monte Carlo model matches the broad kinematic features revealed by the molecular dynamics. Since the mechanisms seem likely to be very general on kinked grain-boundary planes, the step-flow description is a promising approach to more quantitative modeling of general grain boundaries.

Multi-site Stochastic Simulation of Daily Streamflow with Markov Chain and KNN Algorithm

NASA Astrophysics Data System (ADS)

Mathai, J.; Mujumdar, P.

2017-12-01

A key focus of this study is to develop a method which is physically consistent with the hydrologic processes that can capture short-term characteristics of daily hydrograph as well as the correlation of streamflow in temporal and spatial domains. In complex water resource systems, flow fluctuations at small time intervals require that discretisation be done at small time scales such as daily scales. Also, simultaneous generation of synthetic flows at different sites in the same basin are required. We propose a method to equip water managers with a streamflow generator within a stochastic streamflow simulation framework. The motivation for the proposed method is to generate sequences that extend beyond the variability represented in the historical record of streamflow time series. The method has two steps: In step 1, daily flow is generated independently at each station by a two-state Markov chain, with rising limb increments randomly sampled from a Gamma distribution and the falling limb modelled as exponential recession and in step 2, the streamflow generated in step 1 is input to a nonparametric K-nearest neighbor (KNN) time series bootstrap resampler. The KNN model, being data driven, does not require assumptions on the dependence structure of the time series. A major limitation of KNN based streamflow generators is that they do not produce new values, but merely reshuffle the historical data to generate realistic streamflow sequences. However, daily flow generated using the Markov chain approach is capable of generating a rich variety of streamflow sequences. Furthermore, the rising and falling limbs of daily hydrograph represent different physical processes, and hence they need to be modelled individually. Thus, our method combines the strengths of the two approaches. We show the utility of the method and improvement over the traditional KNN by simulating daily streamflow sequences at 7 locations in the Godavari River basin in India.

Predicting Protein Structure Using Parallel Genetic Algorithms.

DTIC Science & Technology

1994-12-01

Molecular dynamics attempts to simulate the protein folding process. However, the time steps required for this simulation are on the order of one...harmonics. These two factors have limited molecular dynamics simulations to less than a few nanoseconds (10-9 sec), even on today’s fastest supercomputers...By " Predicting rotein Structure D istribticfiar.. ................ Using Parallel Genetic Algorithms ,Avaiu " ’ •"... Dist THESIS I IGeorge H

Influence of the random walk finite step on the first-passage probability

NASA Astrophysics Data System (ADS)

Klimenkova, Olga; Menshutin, Anton; Shchur, Lev

2018-01-01

A well known connection between first-passage probability of random walk and distribution of electrical potential described by Laplace equation is studied. We simulate random walk in the plane numerically as a discrete time process with fixed step length. We measure first-passage probability to touch the absorbing sphere of radius R in 2D. We found a regular deviation of the first-passage probability from the exact function, which we attribute to the finiteness of the random walk step.

Large-Scale Simulations of Plastic Neural Networks on Neuromorphic Hardware

PubMed Central

Knight, James C.; Tully, Philip J.; Kaplan, Bernhard A.; Lansner, Anders; Furber, Steve B.

2016-01-01

SpiNNaker is a digital, neuromorphic architecture designed for simulating large-scale spiking neural networks at speeds close to biological real-time. Rather than using bespoke analog or digital hardware, the basic computational unit of a SpiNNaker system is a general-purpose ARM processor, allowing it to be programmed to simulate a wide variety of neuron and synapse models. This flexibility is particularly valuable in the study of biological plasticity phenomena. A recently proposed learning rule based on the Bayesian Confidence Propagation Neural Network (BCPNN) paradigm offers a generic framework for modeling the interaction of different plasticity mechanisms using spiking neurons. However, it can be computationally expensive to simulate large networks with BCPNN learning since it requires multiple state variables for each synapse, each of which needs to be updated every simulation time-step. We discuss the trade-offs in efficiency and accuracy involved in developing an event-based BCPNN implementation for SpiNNaker based on an analytical solution to the BCPNN equations, and detail the steps taken to fit this within the limited computational and memory resources of the SpiNNaker architecture. We demonstrate this learning rule by learning temporal sequences of neural activity within a recurrent attractor network which we simulate at scales of up to 2.0 × 104 neurons and 5.1 × 107 plastic synapses: the largest plastic neural network ever to be simulated on neuromorphic hardware. We also run a comparable simulation on a Cray XC-30 supercomputer system and find that, if it is to match the run-time of our SpiNNaker simulation, the super computer system uses approximately 45× more power. This suggests that cheaper, more power efficient neuromorphic systems are becoming useful discovery tools in the study of plasticity in large-scale brain models. PMID:27092061

Comparative analysis of peak-detection techniques for comprehensive two-dimensional chromatography.

PubMed

Latha, Indu; Reichenbach, Stephen E; Tao, Qingping

2011-09-23

Comprehensive two-dimensional gas chromatography (GC×GC) is a powerful technology for separating complex samples. The typical goal of GC×GC peak detection is to aggregate data points of analyte peaks based on their retention times and intensities. Two techniques commonly used for two-dimensional peak detection are the two-step algorithm and the watershed algorithm. A recent study [4] compared the performance of the two-step and watershed algorithms for GC×GC data with retention-time shifts in the second-column separations. In that analysis, the peak retention-time shifts were corrected while applying the two-step algorithm but the watershed algorithm was applied without shift correction. The results indicated that the watershed algorithm has a higher probability of erroneously splitting a single two-dimensional peak than the two-step approach. This paper reconsiders the analysis by comparing peak-detection performance for resolved peaks after correcting retention-time shifts for both the two-step and watershed algorithms. Simulations with wide-ranging conditions indicate that when shift correction is employed with both algorithms, the watershed algorithm detects resolved peaks with greater accuracy than the two-step method. Copyright © 2011 Elsevier B.V. All rights reserved.

CFD simulation of a screw compressor including leakage flows and rotor heating

NASA Astrophysics Data System (ADS)

Spille-Kohoff, Andreas, Dr.; Hesse, Jan; El Shorbagy, Ahmed

2015-08-01

Computational Fluid Dynamics (CFD) simulations have promising potential to become an important part in the development process of positive displacement (PD) machines. CFD delivers deep insights into the flow and thermodynamic behaviour of PD machines. However, the numerical simulation of such machines is more complex compared to dynamic pumps like turbines or fans. The fluid transport in size-changing chambers with very small clearances between the rotors, and between rotors and casing, demands complex meshes that change with each time step. Additionally, the losses due to leakage flows and the heat transfer to the rotors need high-quality meshes so that automatic remeshing is almost impossible. In this paper, setup steps and results for the simulation of a dry screw compressor are shown. The rotating parts are meshed with TwinMesh, a special hexahedral meshing program for gear pumps, gerotors, lobe pumps and screw compressors. In particular, these meshes include axial and radial clearances between housing and rotors, and beside the fluid volume the rotor solids are also meshed. The CFD simulation accounts for gas flow with compressibility and turbulence effects, heat transfer between gas and rotors, and leakage flows through the clearances. We show time- resolved results for torques, forces, interlobe pressure, mass flow, and heat flow between gas and rotors, as well as time- and space-resolved results for pressure, velocity, temperature etc. for different discharge ports and working points of the screw compressor. These results are also used as thermal loads for deformation simulations of the rotors.

A coupled weather generator - rainfall-runoff approach on hourly time steps for flood risk analysis

NASA Astrophysics Data System (ADS)

Winter, Benjamin; Schneeberger, Klaus; Dung Nguyen, Viet; Vorogushyn, Sergiy; Huttenlau, Matthias; Merz, Bruno; Stötter, Johann

2017-04-01

The evaluation of potential monetary damage of flooding is an essential part of flood risk management. One possibility to estimate the monetary risk is to analyze long time series of observed flood events and their corresponding damages. In reality, however, only few flood events are documented. This limitation can be overcome by the generation of a set of synthetic, physically and spatial plausible flood events and subsequently the estimation of the resulting monetary damages. In the present work, a set of synthetic flood events is generated by a continuous rainfall-runoff simulation in combination with a coupled weather generator and temporal disaggregation procedure for the study area of Vorarlberg (Austria). Most flood risk studies focus on daily time steps, however, the mesoscale alpine study area is characterized by short concentration times, leading to large differences between daily mean and daily maximum discharge. Accordingly, an hourly time step is needed for the simulations. The hourly metrological input for the rainfall-runoff model is generated in a two-step approach. A synthetic daily dataset is generated by a multivariate and multisite weather generator and subsequently disaggregated to hourly time steps with a k-Nearest-Neighbor model. Following the event generation procedure, the negative consequences of flooding are analyzed. The corresponding flood damage for each synthetic event is estimated by combining the synthetic discharge at representative points of the river network with a loss probability relation for each community in the study area. The loss probability relation is based on exposure and susceptibility analyses on a single object basis (residential buildings) for certain return periods. For these impact analyses official inundation maps of the study area are used. Finally, by analyzing the total event time series of damages, the expected annual damage or losses associated with a certain probability of occurrence can be estimated for the entire study area.

Time scale of random sequential adsorption.

PubMed

Erban, Radek; Chapman, S Jonathan

2007-04-01

A simple multiscale approach to the diffusion-driven adsorption from a solution to a solid surface is presented. The model combines two important features of the adsorption process: (i) The kinetics of the chemical reaction between adsorbing molecules and the surface and (ii) geometrical constraints on the surface made by molecules which are already adsorbed. The process (i) is modeled in a diffusion-driven context, i.e., the conditional probability of adsorbing a molecule provided that the molecule hits the surface is related to the macroscopic surface reaction rate. The geometrical constraint (ii) is modeled using random sequential adsorption (RSA), which is the sequential addition of molecules at random positions on a surface; one attempt to attach a molecule is made per one RSA simulation time step. By coupling RSA with the diffusion of molecules in the solution above the surface the RSA simulation time step is related to the real physical time. The method is illustrated on a model of chemisorption of reactive polymers to a virus surface.

A Data Stream Model For Runoff Simulation In A Changing Environment

NASA Astrophysics Data System (ADS)

Yang, Q.; Shao, J.; Zhang, H.; Wang, G.

2017-12-01

Runoff simulation is of great significance for water engineering design, water disaster control, water resources planning and management in a catchment or region. A large number of methods including concept-based process-driven models and statistic-based data-driven models, have been proposed and widely used in worldwide during past decades. Most existing models assume that the relationship among runoff and its impacting factors is stationary. However, in the changing environment (e.g., climate change, human disturbance), their relationship usually evolves over time. In this study, we propose a data stream model for runoff simulation in a changing environment. Specifically, the proposed model works in three steps: learning a rule set, expansion of a rule, and simulation. The first step is to initialize a rule set. When a new observation arrives, the model will check which rule covers it and then use the rule for simulation. Meanwhile, Page-Hinckley (PH) change detection test is used to monitor the online simulation error of each rule. If a change is detected, the corresponding rule is removed from the rule set. In the second step, for each rule, if it covers more than a given number of instance, the rule is expected to expand. In the third step, a simulation model of each leaf node is learnt with a perceptron without activation function, and is updated with adding a newly incoming observation. Taking Fuxi River catchment as a case study, we applied the model to simulate the monthly runoff in the catchment. Results show that abrupt change is detected in the year of 1997 by using the Page-Hinckley change detection test method, which is consistent with the historic record of flooding. In addition, the model achieves good simulation results with the RMSE of 13.326, and outperforms many established methods. The findings demonstrated that the proposed data stream model provides a promising way to simulate runoff in a changing environment.

3D-printed tracheoesophageal puncture and prosthesis placement simulator.

PubMed

Barber, Samuel R; Kozin, Elliott D; Naunheim, Matthew R; Sethi, Rosh; Remenschneider, Aaron K; Deschler, Daniel G

A tracheoesophageal prosthesis (TEP) allows for speech after total laryngectomy. However, TEP placement is technically challenging, requiring a coordinated series of steps. Surgical simulators improve technical skills and reduce operative time. We hypothesize that a reusable 3-dimensional (3D)-printed TEP simulator will facilitate comprehension and rehearsal prior to actual procedures. The simulator was designed using Fusion360 (Autodesk, San Rafael, CA). Components were 3D-printed in-house using an Ultimaker 2+ (Ultimaker, Netherlands). Squid simulated the common tracheoesophageal wall. A Blom-Singer TEP (InHealth Technologies, Carpinteria, CA) replicated placement. Subjects watched an instructional video and completed pre- and post-simulation surveys. The simulator comprised 3D-printed parts: the esophageal lumen and superficial stoma. Squid was placed between components. Ten trainees participated. Significant differences existed between junior and senior residents with surveys regarding anatomy knowledge(p<0.05), technical details(p<0.01), and equipment setup(p<0.01). Subjects agreed that simulation felt accurate, and rehearsal raised confidence in future procedures. A 3D-printed TEP simulator is feasible for surgical training. Simulation involving multiple steps may accelerate technical skills and improve education. Copyright © 2017 Elsevier Inc. All rights reserved.

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

PubMed

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

2009-01-01

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

Zone clearance in an infinite TASEP with a step initial condition

NASA Astrophysics Data System (ADS)

Cividini, Julien; Appert-Rolland, Cécile

2017-06-01

The TASEP is a paradigmatic model of out-of-equilibrium statistical physics, for which many quantities have been computed, either exactly or by approximate methods. In this work we study two new kinds of observables that have some relevance in biological or traffic models. They represent the probability for a given clearance zone of the lattice to be empty (for the first time) at a given time, starting from a step density profile. Exact expressions are obtained for single-time quantities, while more involved history-dependent observables are studied by Monte Carlo simulation, and partially predicted by a phenomenological approach.

Automated detection and analysis of particle beams in laser-plasma accelerator simulations

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

Ushizima, Daniela Mayumi; Geddes, C.G.; Cormier-Michel, E.

Numerical simulations of laser-plasma wakefield (particle) accelerators model the acceleration of electrons trapped in plasma oscillations (wakes) left behind when an intense laser pulse propagates through the plasma. The goal of these simulations is to better understand the process involved in plasma wake generation and how electrons are trapped and accelerated by the wake. Understanding of such accelerators, and their development, offer high accelerating gradients, potentially reducing size and cost of new accelerators. One operating regime of interest is where a trapped subset of electrons loads the wake and forms an isolated group of accelerated particles with low spread inmore » momentum and position, desirable characteristics for many applications. The electrons trapped in the wake may be accelerated to high energies, the plasma gradient in the wake reaching up to a gigaelectronvolt per centimeter. High-energy electron accelerators power intense X-ray radiation to terahertz sources, and are used in many applications including medical radiotherapy and imaging. To extract information from the simulation about the quality of the beam, a typical approach is to examine plots of the entire dataset, visually determining the adequate parameters necessary to select a subset of particles, which is then further analyzed. This procedure requires laborious examination of massive data sets over many time steps using several plots, a routine that is unfeasible for large data collections. Demand for automated analysis is growing along with the volume and size of simulations. Current 2D LWFA simulation datasets are typically between 1GB and 100GB in size, but simulations in 3D are of the order of TBs. The increase in the number of datasets and dataset sizes leads to a need for automatic routines to recognize particle patterns as particle bunches (beam of electrons) for subsequent analysis. Because of the growth in dataset size, the application of machine learning techniques for scientific data mining is increasingly considered. In plasma simulations, Bagherjeiran et al. presented a comprehensive report on applying graph-based techniques for orbit classification. They used the KAM classifier to label points and components in single and multiple orbits. Love et al. conducted an image space analysis of coherent structures in plasma simulations. They used a number of segmentation and region-growing techniques to isolate regions of interest in orbit plots. Both approaches analyzed particle accelerator data, targeting the system dynamics in terms of particle orbits. However, they did not address particle dynamics as a function of time or inspected the behavior of bunches of particles. Ruebel et al. addressed the visual analysis of massive laser wakefield acceleration (LWFA) simulation data using interactive procedures to query the data. Sophisticated visualization tools were provided to inspect the data manually. Ruebel et al. have integrated these tools to the visualization and analysis system VisIt, in addition to utilizing efficient data management based on HDF5, H5Part, and the index/query tool FastBit. In Ruebel et al. proposed automatic beam path analysis using a suite of methods to classify particles in simulation data and to analyze their temporal evolution. To enable researchers to accurately define particle beams, the method computes a set of measures based on the path of particles relative to the distance of the particles to a beam. To achieve good performance, this framework uses an analysis pipeline designed to quickly reduce the amount of data that needs to be considered in the actual path distance computation. As part of this process, region-growing methods are utilized to detect particle bunches at single time steps. Efficient data reduction is essential to enable automated analysis of large data sets as described in the next section, where data reduction methods are steered to the particular requirements of our clustering analysis. Previously, we have described the application of a set of algorithms to automate the data analysis and classification of particle beams in the LWFA simulation data, identifying locations with high density of high energy particles. These algorithms detected high density locations (nodes) in each time step, i.e. maximum points on the particle distribution for only one spatial variable. Each node was correlated to a node in previous or later time steps by linking these nodes according to a pruned minimum spanning tree (PMST). We call the PMST representation 'a lifetime diagram', which is a graphical tool to show temporal information of high dense groups of particles in the longitudinal direction for the time series. Electron bunch compactness was described by another step of the processing, designed to partition each time step, using fuzzy clustering, into a fixed number of clusters.« less

Spatiotemporal groundwater level modeling using hybrid artificial intelligence-meshless method

NASA Astrophysics Data System (ADS)

Nourani, Vahid; Mousavi, Shahram

2016-05-01

Uncertainties of the field parameters, noise of the observed data and unknown boundary conditions are the main factors involved in the groundwater level (GL) time series which limit the modeling and simulation of GL. This paper presents a hybrid artificial intelligence-meshless model for spatiotemporal GL modeling. In this way firstly time series of GL observed in different piezometers were de-noised using threshold-based wavelet method and the impact of de-noised and noisy data was compared in temporal GL modeling by artificial neural network (ANN) and adaptive neuro-fuzzy inference system (ANFIS). In the second step, both ANN and ANFIS models were calibrated and verified using GL data of each piezometer, rainfall and runoff considering various input scenarios to predict the GL at one month ahead. In the final step, the simulated GLs in the second step of modeling were considered as interior conditions for the multiquadric radial basis function (RBF) based solve of governing partial differential equation of groundwater flow to estimate GL at any desired point within the plain where there is not any observation. In order to evaluate and compare the GL pattern at different time scales, the cross-wavelet coherence was also applied to GL time series of piezometers. The results showed that the threshold-based wavelet de-noising approach can enhance the performance of the modeling up to 13.4%. Also it was found that the accuracy of ANFIS-RBF model is more reliable than ANN-RBF model in both calibration and validation steps.

Time step rescaling recovers continuous-time dynamical properties for discrete-time Langevin integration of nonequilibrium systems.

PubMed

Sivak, David A; Chodera, John D; Crooks, Gavin E

2014-06-19

When simulating molecular systems using deterministic equations of motion (e.g., Newtonian dynamics), such equations are generally numerically integrated according to a well-developed set of algorithms that share commonly agreed-upon desirable properties. However, for stochastic equations of motion (e.g., Langevin dynamics), there is still broad disagreement over which integration algorithms are most appropriate. While multiple desiderata have been proposed throughout the literature, consensus on which criteria are important is absent, and no published integration scheme satisfies all desiderata simultaneously. Additional nontrivial complications stem from simulating systems driven out of equilibrium using existing stochastic integration schemes in conjunction with recently developed nonequilibrium fluctuation theorems. Here, we examine a family of discrete time integration schemes for Langevin dynamics, assessing how each member satisfies a variety of desiderata that have been enumerated in prior efforts to construct suitable Langevin integrators. We show that the incorporation of a novel time step rescaling in the deterministic updates of position and velocity can correct a number of dynamical defects in these integrators. Finally, we identify a particular splitting (related to the velocity Verlet discretization) that has essentially universally appropriate properties for the simulation of Langevin dynamics for molecular systems in equilibrium, nonequilibrium, and path sampling contexts.

N-body simulations of star clusters

NASA Astrophysics Data System (ADS)

Engle, Kimberly Anne

1999-10-01

We investigate the structure and evolution of underfilling (i.e. non-Roche-lobe-filling) King model globular star clusters using N-body simulations. We model clusters with various underfilling factors and mass distributions to determine their evolutionary tracks and lifetimes. These models include a self-consistent galactic tidal field, mass loss due to stellar evolution, ejection, and evaporation, and binary evolution. We find that a star cluster that initially does not fill its Roche lobe can live many times longer than one that does initially fill its Roche lobe. After a few relaxation times, the cluster expands to fill its Roche lobe. We also find that the choice of initial mass function significantly affects the lifetime of the cluster. These simulations were performed on the GRAPE-4 (GRAvity PipE) special-purpose hardware with the stellar dynamics package ``Starlab.'' The GRAPE-4 system is a massively-parallel computer designed to calculate the force (and its first time derivative) due to N particles. Starlab's integrator ``kira'' employs a 4th- order Hermite scheme with hierarchical (block) time steps to evolve the stellar system. We discuss, in some detail, the design of the GRAPE-4 system and the manner in which the Hermite integration scheme with block time steps is implemented in the hardware.

A Class of Prediction-Correction Methods for Time-Varying Convex Optimization

NASA Astrophysics Data System (ADS)

Simonetto, Andrea; Mokhtari, Aryan; Koppel, Alec; Leus, Geert; Ribeiro, Alejandro

2016-09-01

This paper considers unconstrained convex optimization problems with time-varying objective functions. We propose algorithms with a discrete time-sampling scheme to find and track the solution trajectory based on prediction and correction steps, while sampling the problem data at a constant rate of $1/h$, where $h$ is the length of the sampling interval. The prediction step is derived by analyzing the iso-residual dynamics of the optimality conditions. The correction step adjusts for the distance between the current prediction and the optimizer at each time step, and consists either of one or multiple gradient steps or Newton steps, which respectively correspond to the gradient trajectory tracking (GTT) or Newton trajectory tracking (NTT) algorithms. Under suitable conditions, we establish that the asymptotic error incurred by both proposed methods behaves as $O(h^2)$, and in some cases as $O(h^4)$, which outperforms the state-of-the-art error bound of $O(h)$ for correction-only methods in the gradient-correction step. Moreover, when the characteristics of the objective function variation are not available, we propose approximate gradient and Newton tracking algorithms (AGT and ANT, respectively) that still attain these asymptotical error bounds. Numerical simulations demonstrate the practical utility of the proposed methods and that they improve upon existing techniques by several orders of magnitude.

Effectiveness of a step-by-step oral recount before a practical simulation of fracture fixation.

PubMed

Abagge, Marcelo; Uliana, Christiano Saliba; Fischer, Sergei Taggesell; Kojima, Kodi Edson

2017-10-01

To evaluate the effectiveness of a step-by-step oral recount by residents before the final execution of a practical exercise simulating a surgical fixation of a radial diaphyseal fracture. The study included 10 residents of orthopaedics and traumatology (four second- year and six first-year residents) divided into two groups with five residents each. All participants initially gathered in a room in which a video was presented demonstrating the practical exercise to be performed. One group (Group A) was referred directly to the practical exercise room. The other group (Group B) attended an extra session before the practical exercise, in which they were invited by instructors to recount all the steps that they would perform during the practical exercise. During this session, the instructors corrected the residents if any errors in the step-by-step recount were identified, and clarified questions from them. After this session, both Groups A and B gathered in a room in which they proceeded to the practical exercise, while being video recorded and evaluated using a 20-point checklist. Group A achieved a 57% accuracy, with results in this group ranging from 7 to 15 points out of a total of a possible 20 points. Group B achieved an 89% accuracy, with results in this group ranging from 15 to 20 points out of 20. An oral step-by-step recount by the residents before the final execution of a practical simulation exercise of surgical fixation of a diaphyseal radial fracture improved the technique and reduced the execution time of the exercise. © 2017 Elsevier Ltd. All rights reserved.

Toward a Time-Domain Fractal Lightning Simulation

NASA Astrophysics Data System (ADS)

Liang, C.; Carlson, B. E.; Lehtinen, N. G.; Cohen, M.; Lauben, D.; Inan, U. S.

2010-12-01

Electromagnetic simulations of lightning are useful for prediction of lightning properties and exploration of the underlying physical behavior. Fractal lightning models predict the spatial structure of the discharge, but thus far do not provide much information about discharge behavior in time and therefore cannot predict electromagnetic wave emissions or current characteristics. Here we develop a time-domain fractal lightning simulation from Maxwell's equations, the method of moments with the thin wire approximation, an adaptive time-stepping scheme, and a simplified electrical model of the lightning channel. The model predicts current pulse structure and electromagnetic wave emissions and can be used to simulate the entire duration of a lightning discharge. The model can be used to explore the electrical characteristics of the lightning channel, the temporal development of the discharge, and the effects of these characteristics on observable electromagnetic wave emissions.

Effect of monthly areal rainfall uncertainty on streamflow simulation

NASA Astrophysics Data System (ADS)

Ndiritu, J. G.; Mkhize, N.

2017-08-01

Areal rainfall is mostly obtained from point rainfall measurements that are sparsely located and several studies have shown that this results in large areal rainfall uncertainties at the daily time step. However, water resources assessment is often carried out a monthly time step and streamflow simulation is usually an essential component of this assessment. This study set out to quantify monthly areal rainfall uncertainties and assess their effect on streamflow simulation. This was achieved by; i) quantifying areal rainfall uncertainties and using these to generate stochastic monthly areal rainfalls, and ii) finding out how the quality of monthly streamflow simulation and streamflow variability change if stochastic areal rainfalls are used instead of historic areal rainfalls. Tests on monthly rainfall uncertainty were carried out using data from two South African catchments while streamflow simulation was confined to one of them. A non-parametric model that had been applied at a daily time step was used for stochastic areal rainfall generation and the Pitman catchment model calibrated using the SCE-UA optimizer was used for streamflow simulation. 100 randomly-initialised calibration-validation runs using 100 stochastic areal rainfalls were compared with 100 runs obtained using the single historic areal rainfall series. By using 4 rain gauges alternately to obtain areal rainfall, the resulting differences in areal rainfall averaged to 20% of the mean monthly areal rainfall and rainfall uncertainty was therefore highly significant. Pitman model simulations obtained coefficient of efficiencies averaging 0.66 and 0.64 in calibration and validation using historic rainfalls while the respective values using stochastic areal rainfalls were 0.59 and 0.57. Average bias was less than 5% in all cases. The streamflow ranges using historic rainfalls averaged to 29% of the mean naturalised flow in calibration and validation and the respective average ranges using stochastic monthly rainfalls were 86 and 90% of the mean naturalised streamflow. In calibration, 33% of the naturalised flow located within the streamflow ranges with historic rainfall simulations and using stochastic rainfalls increased this to 66%. In validation the respective percentages of naturalised flows located within the simulated streamflow ranges were 32 and 72% respectively. The analysis reveals that monthly areal rainfall uncertainty is significant and incorporating it into streamflow simulation would add validity to the results.

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

PubMed

Bürger, Raimund; Diehl, Stefan; Mejías, Camilo

2016-01-01

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

Simulation of localized heavy precipitation in South Korea on 20 June 2014: sensitivity test of integration time-step size and an effect of topographic resolution using WRF model

NASA Astrophysics Data System (ADS)

Roh, Joon-Woo; Jee, Joon-Bum; Lim, A.-Young; Choi, Young-Jean

2015-04-01

Korean warm-season rainfall, accounting for about three-fourths of the annual precipitation, is primarily caused by Changma front, which is a kind of the East Asian summer monsoon, and localized heavy rainfall with convective instability. Various physical mechanisms potentially exert influences on heavy precipitation over South Korea. Representatively, the middle latitude and subtropical weather fronts, associated with a quasi-stationary moisture convergence zone among varying air masses, make up one of the main rain-bearing synoptic scale systems. Localized heavy rainfall events in South Korea generally arise from mesoscale convective systems embedded in these synoptic scale disturbances along the Changma front or convective instabilities resulted from unstable air mass including the direct or indirect effect of typhoons. In recent years, torrential rainfalls, which are more than 30mm/hour of precipitation amount, in warm-season has increased threefold in Seoul, which is a metropolitan city in South Korea. In order to investigate multiple potential causes of warm-season localized heavy precipitation in South Korea, a localized heavy precipitation case took place on 20 June 2014 at Seoul. This case was mainly seen to be caused by short-wave trough, which is associated with baroclinic instability in the northwest of Korea, and a thermal low, which has high moist and warm air through analysis. This structure showed convective scale torrential rain was embedded in the dynamic and in the thermodynamic structures. In addition to, a sensitivity of rainfall amount and maximum rainfall location to the integration time-step sizes was investigated in the simulations of a localized heavy precipitation case using Weather Research and Forecasting model. The simulation of time-step sizes of 9-27s corresponding to a horizontal resolution of 4.5km and 1.5km varied slightly difference of the maximum rainfall amount. However, the sensitivity of spatial patterns and temporal variations in rainfall were relatively small for the time-step sizes. The effect of topography was also important in the localized heavy precipitation simulation.

Simulation of gait and gait initiation associated with body oscillating behavior in the gravity environment on the moon, mars and Phobos.

PubMed

Brenière, Y

2001-04-01

A double-inverted pendulum model of body oscillations in the frontal plane during stepping [Brenière and Ribreau (1998) Biol Cybern 79: 337-345] proposed an equivalent model for studying the body oscillating behavior induced by step frequency in the form of: (1) a kinetic body parameter, the natural body frequency (NBF), which contains gravity and which is invariable for humans, (2) a parametric function of frequency, whose parameter is the NBF, which explicates the amplitude ratio of center of mass to center of foot pressure oscillation, and (3) a function of frequency which simulates the equivalent torque necessary for the control of the head-arms-trunk segment oscillations. Here, this equivalent model is used to simulate the duration of gait initiation, i.e., the duration necessary to initiate and execute the first step of gait in subgravity, as well as to calculate the step frequencies that would impose the same minimum and maximum amplitudes of the oscillating responses of the body center of mass, whatever the gravity value. In particular, this simulation is tested under the subgravity conditions of the Moon, Mars, and Phobos, where gravity is 1/6, 3/8, and 1/1600 times that on the Earth, respectively. More generally, the simulation allows us to establish and discuss the conditions for gait adaptability that result from the biomechanical constraints particular to each gravity system.

Utility of a novel error-stepping method to improve gradient-based parameter identification by increasing the smoothness of the local objective surface: a case-study of pulmonary mechanics.

PubMed

Docherty, Paul D; Schranz, Christoph; Chase, J Geoffrey; Chiew, Yeong Shiong; Möller, Knut

2014-05-01

Accurate model parameter identification relies on accurate forward model simulations to guide convergence. However, some forward simulation methodologies lack the precision required to properly define the local objective surface and can cause failed parameter identification. The role of objective surface smoothness in identification of a pulmonary mechanics model was assessed using forward simulation from a novel error-stepping method and a proprietary Runge-Kutta method. The objective surfaces were compared via the identified parameter discrepancy generated in a Monte Carlo simulation and the local smoothness of the objective surfaces they generate. The error-stepping method generated significantly smoother error surfaces in each of the cases tested (p<0.0001) and more accurate model parameter estimates than the Runge-Kutta method in three of the four cases tested (p<0.0001) despite a 75% reduction in computational cost. Of note, parameter discrepancy in most cases was limited to a particular oblique plane, indicating a non-intuitive multi-parameter trade-off was occurring. The error-stepping method consistently improved or equalled the outcomes of the Runge-Kutta time-integration method for forward simulations of the pulmonary mechanics model. This study indicates that accurate parameter identification relies on accurate definition of the local objective function, and that parameter trade-off can occur on oblique planes resulting prematurely halted parameter convergence. Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

Investigation to biodiesel production by the two-step homogeneous base-catalyzed transesterification.

PubMed

Ye, Jianchu; Tu, Song; Sha, Yong

2010-10-01

For the two-step transesterification biodiesel production made from the sunflower oil, based on the kinetics model of the homogeneous base-catalyzed transesterification and the liquid-liquid phase equilibrium of the transesterification product, the total methanol/oil mole ratio, the total reaction time, and the split ratios of methanol and reaction time between the two reactors in the stage of the two-step reaction are determined quantitatively. In consideration of the transesterification intermediate product, both the traditional distillation separation process and the improved separation process of the two-step reaction product are investigated in detail by means of the rigorous process simulation. In comparison with the traditional distillation process, the improved separation process of the two-step reaction product has distinct advantage in the energy duty and equipment requirement due to replacement of the costly methanol-biodiesel distillation column. Copyright 2010 Elsevier Ltd. All rights reserved.

Trauma Resuscitation Evaluation Times and Correlating Human Patient Simulation Training Differences-What is the Standard?

PubMed

Bonjour, Timothy J; Charny, Grigory; Thaxton, Robert E

2016-11-01

Rapid effective trauma resuscitations (TRs) decrease patient morbidity and mortality. Few studies have evaluated TR care times. Effective time goals and superior human patient simulator (HPS) training can improve patient survivability. The purpose of this study was to compare live TR to HPS resuscitation times to determine mean incremental resuscitation times and ascertain if simulation was educationally equivalent. The study was conducted at San Antonio Military Medical Center, Department of Defense Level I trauma center. This was a prospective observational study measuring incremental step times by trauma teams during trauma and simulation patient resuscitations. Trauma and simulation patient arms had 60 patients for statistical significance. Participants included Emergency Medicine residents and Physician Assistant residents as the trauma team leader. The trauma patient arm revealed a mean evaluation time of 10:33 and simulation arm 10:23. Comparable time characteristics in the airway, intravenous access, blood sample collection, and blood pressure data subsets were seen. TR mean times were similar to the HPS arm subsets demonstrating simulation as an effective educational tool. Effective stepwise approaches, incremental time goals, and superior HPS training can improve patient survivability and improved departmental productivity using TR teams. Reprint & Copyright © 2016 Association of Military Surgeons of the U.S.

STEPS: Modeling and Simulating Complex Reaction-Diffusion Systems with Python

PubMed Central

Wils, Stefan; Schutter, Erik De

2008-01-01

We describe how the use of the Python language improved the user interface of the program STEPS. STEPS is a simulation platform for modeling and stochastic simulation of coupled reaction-diffusion systems with complex 3-dimensional boundary conditions. Setting up such models is a complicated process that consists of many phases. Initial versions of STEPS relied on a static input format that did not cleanly separate these phases, limiting modelers in how they could control the simulation and becoming increasingly complex as new features and new simulation algorithms were added. We solved all of these problems by tightly integrating STEPS with Python, using SWIG to expose our existing simulation code. PMID:19623245

Design of the HELICS High-Performance Transmission-Distribution-Communication-Market Co-Simulation Framework

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

Palmintier, Bryan S; Krishnamurthy, Dheepak; Top, Philip

This paper describes the design rationale for a new cyber-physical-energy co-simulation framework for electric power systems. This new framework will support very large-scale (100,000+ federates) co-simulations with off-the-shelf power-systems, communication, and end-use models. Other key features include cross-platform operating system support, integration of both event-driven (e.g. packetized communication) and time-series (e.g. power flow) simulation, and the ability to co-iterate among federates to ensure model convergence at each time step. After describing requirements, we begin by evaluating existing co-simulation frameworks, including HLA and FMI, and conclude that none provide the required features. Then we describe the design for the new layeredmore » co-simulation architecture.« less

Design of the HELICS High-Performance Transmission-Distribution-Communication-Market Co-Simulation Framework: Preprint

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

Palmintier, Bryan S; Krishnamurthy, Dheepak; Top, Philip

This paper describes the design rationale for a new cyber-physical-energy co-simulation framework for electric power systems. This new framework will support very large-scale (100,000+ federates) co-simulations with off-the-shelf power-systems, communication, and end-use models. Other key features include cross-platform operating system support, integration of both event-driven (e.g. packetized communication) and time-series (e.g. power flow) simulation, and the ability to co-iterate among federates to ensure model convergence at each time step. After describing requirements, we begin by evaluating existing co-simulation frameworks, including HLA and FMI, and conclude that none provide the required features. Then we describe the design for the new layeredmore » co-simulation architecture.« less

New Approaches to the Computer Simulation of Amorphous Alloys: A Review.

PubMed

Valladares, Ariel A; Díaz-Celaya, Juan A; Galván-Colín, Jonathan; Mejía-Mendoza, Luis M; Reyes-Retana, José A; Valladares, Renela M; Valladares, Alexander; Alvarez-Ramirez, Fernando; Qu, Dongdong; Shen, Jun

2011-04-13

In this work we review our new methods to computer generate amorphous atomic topologies of several binary alloys: SiH, SiN, CN; binary systems based on group IV elements like SiC; the GeSe 2 chalcogenide; aluminum-based systems: AlN and AlSi, and the CuZr amorphous alloy. We use an ab initio approach based on density functionals and computationally thermally-randomized periodically-continued cells with at least 108 atoms. The computational thermal process to generate the amorphous alloys is the undermelt-quench approach, or one of its variants, that consists in linearly heating the samples to just below their melting (or liquidus) temperatures, and then linearly cooling them afterwards. These processes are carried out from initial crystalline conditions using short and long time steps. We find that a step four-times the default time step is adequate for most of the simulations. Radial distribution functions (partial and total) are calculated and compared whenever possible with experimental results, and the agreement is very good. For some materials we report studies of the effect of the topological disorder on their electronic and vibrational densities of states and on their optical properties.

New Approaches to the Computer Simulation of Amorphous Alloys: A Review

PubMed Central

Valladares, Ariel A.; Díaz-Celaya, Juan A.; Galván-Colín, Jonathan; Mejía-Mendoza, Luis M.; Reyes-Retana, José A.; Valladares, Renela M.; Valladares, Alexander; Alvarez-Ramirez, Fernando; Qu, Dongdong; Shen, Jun

2011-01-01

In this work we review our new methods to computer generate amorphous atomic topologies of several binary alloys: SiH, SiN, CN; binary systems based on group IV elements like SiC; the GeSe2 chalcogenide; aluminum-based systems: AlN and AlSi, and the CuZr amorphous alloy. We use an ab initio approach based on density functionals and computationally thermally-randomized periodically-continued cells with at least 108 atoms. The computational thermal process to generate the amorphous alloys is the undermelt-quench approach, or one of its variants, that consists in linearly heating the samples to just below their melting (or liquidus) temperatures, and then linearly cooling them afterwards. These processes are carried out from initial crystalline conditions using short and long time steps. We find that a step four-times the default time step is adequate for most of the simulations. Radial distribution functions (partial and total) are calculated and compared whenever possible with experimental results, and the agreement is very good. For some materials we report studies of the effect of the topological disorder on their electronic and vibrational densities of states and on their optical properties. PMID:28879948

Rover Graphical Simulator

NASA Technical Reports Server (NTRS)

Bon, Bruce; Seraji, Homayoun

2007-01-01

Rover Graphical Simulator (RGS) is a package of software that generates images of the motion of a wheeled robotic exploratory vehicle (rover) across terrain that includes obstacles and regions of varying traversability. The simulated rover moves autonomously, utilizing reasoning and decision-making capabilities of a fuzzy-logic navigation strategy to choose its path from an initial to a final state. RGS provides a graphical user interface for control and monitoring of simulations. The numerically simulated motion is represented as discrete steps with a constant time interval between updates. At each simulation step, a dot is placed at the old rover position and a graphical symbol representing the rover is redrawn at the new, updated position. The effect is to leave a trail of dots depicting the path traversed by the rover, the distances between dots being proportional to the local speed. Obstacles and regions of low traversability are depicted as filled circles, with buffer zones around them indicated by enclosing circles. The simulated robot is equipped with onboard sensors that can detect regional terrain traversability and local obstacles out to specified ranges. RGS won the NASA Group Achievement Award in 2002.

Vibration control by limiting the maximum axial forces in space trusses

NASA Technical Reports Server (NTRS)

Chawla, Vikas; Utku, Senol; Wada, Ben K.

1993-01-01

Proposed here is a method of vibration control based on limiting the maximum axial forces in the active members of an adaptive truss. The actuators simulate elastic rigid-plastic behavior and consume the vibrational energy as work. The method is applicable to both statically determinate as well as indeterminate truss structures. However, for energy efficient control of statistically indeterminate trusses extra actuators may be provided on the redundant bars. An energy formulation relating the various control parameters is derived to get an estimate of the control time. Since the simulation of elastic rigid-plastic behavior requires a piecewise linear control law, a general analytical solution is not possible. Numerical simulation by step-by-step integration is performed to simulate the control of an example truss structure. The problems of application to statically indeterminate trusses and optimal actuator placement are identified for future work.

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.

Three-dimensional inverse modelling of damped elastic wave propagation in the Fourier domain

NASA Astrophysics Data System (ADS)

Petrov, Petr V.; Newman, Gregory A.

2014-09-01

3-D full waveform inversion (FWI) of seismic wavefields is routinely implemented with explicit time-stepping simulators. A clear advantage of explicit time stepping is the avoidance of solving large-scale implicit linear systems that arise with frequency domain formulations. However, FWI using explicit time stepping may require a very fine time step and (as a consequence) significant computational resources and run times. If the computational challenges of wavefield simulation can be effectively handled, an FWI scheme implemented within the frequency domain utilizing only a few frequencies, offers a cost effective alternative to FWI in the time domain. We have therefore implemented a 3-D FWI scheme for elastic wave propagation in the Fourier domain. To overcome the computational bottleneck in wavefield simulation, we have exploited an efficient Krylov iterative solver for the elastic wave equations approximated with second and fourth order finite differences. The solver does not exploit multilevel preconditioning for wavefield simulation, but is coupled efficiently to the inversion iteration workflow to reduce computational cost. The workflow is best described as a series of sequential inversion experiments, where in the case of seismic reflection acquisition geometries, the data has been laddered such that we first image highly damped data, followed by data where damping is systemically reduced. The key to our modelling approach is its ability to take advantage of solver efficiency when the elastic wavefields are damped. As the inversion experiment progresses, damping is significantly reduced, effectively simulating non-damped wavefields in the Fourier domain. While the cost of the forward simulation increases as damping is reduced, this is counterbalanced by the cost of the outer inversion iteration, which is reduced because of a better starting model obtained from the larger damped wavefield used in the previous inversion experiment. For cross-well data, it is also possible to launch a successful inversion experiment without laddering the damping constants. With this type of acquisition geometry, the solver is still quite effective using a small fixed damping constant. To avoid cycle skipping, we also employ a multiscale imaging approach, in which frequency content of the data is also laddered (with the data now including both reflection and cross-well data acquisition geometries). Thus the inversion process is launched using low frequency data to first recover the long spatial wavelength of the image. With this image as a new starting model, adding higher frequency data refines and enhances the resolution of the image. FWI using laddered frequencies with an efficient damping schemed enables reconstructing elastic attributes of the subsurface at a resolution that approaches half the smallest wavelength utilized to image the subsurface. We show the possibility of effectively carrying out such reconstructions using two to six frequencies, depending upon the application. Using the proposed FWI scheme, massively parallel computing resources are essential for reasonable execution times.

FASTPM: a new scheme for fast simulations of dark matter and haloes

NASA Astrophysics Data System (ADS)

Feng, Yu; Chu, Man-Yat; Seljak, Uroš; McDonald, Patrick

2016-12-01

We introduce FASTPM, a highly scalable approximated particle mesh (PM) N-body solver, which implements the PM scheme enforcing correct linear displacement (1LPT) evolution via modified kick and drift factors. Employing a two-dimensional domain decomposing scheme, FASTPM scales extremely well with a very large number of CPUs. In contrast to Comoving-Lagrangian (COLA) approach, we do not require to split the force or track separately the 2LPT solution, reducing the code complexity and memory requirements. We compare FASTPM with different number of steps (Ns) and force resolution factor (B) against three benchmarks: halo mass function from friends-of-friends halo finder; halo and dark matter power spectrum; and cross-correlation coefficient (or stochasticity), relative to a high-resolution TREEPM simulation. We show that the modified time stepping scheme reduces the halo stochasticity when compared to COLA with the same number of steps and force resolution. While increasing Ns and B improves the transfer function and cross-correlation coefficient, for many applications FASTPM achieves sufficient accuracy at low Ns and B. For example, Ns = 10 and B = 2 simulation provides a substantial saving (a factor of 10) of computing time relative to Ns = 40, B = 3 simulation, yet the halo benchmarks are very similar at z = 0. We find that for abundance matched haloes the stochasticity remains low even for Ns = 5. FASTPM compares well against less expensive schemes, being only 7 (4) times more expensive than 2LPT initial condition generator for Ns = 10 (Ns = 5). Some of the applications where FASTPM can be useful are generating a large number of mocks, producing non-linear statistics where one varies a large number of nuisance or cosmological parameters, or serving as part of an initial conditions solver.

Electric and hybrid electric vehicle study utilizing a time-stepping simulation

NASA Technical Reports Server (NTRS)

Schreiber, Jeffrey G.; Shaltens, Richard K.; Beremand, Donald G.

1992-01-01

The applicability of NASA's advanced power technologies to electric and hybrid vehicles was assessed using a time-stepping computer simulation to model electric and hybrid vehicles operating over the Federal Urban Driving Schedule (FUDS). Both the energy and power demands of the FUDS were taken into account and vehicle economy, range, and performance were addressed simultaneously. Results indicate that a hybrid electric vehicle (HEV) configured with a flywheel buffer energy storage device and a free-piston Stirling convertor fulfills the emissions, fuel economy, range, and performance requirements that would make it acceptable to the consumer. It is noted that an assessment to determine which of the candidate technologies are suited for the HEV application has yet to be made. A proper assessment should take into account the fuel economy and range, along with the driveability and total emissions produced.

The STEP model: Characterizing simultaneous time effects on practice for flight simulator performance among middle-aged and older pilots

PubMed Central

Kennedy, Quinn; Taylor, Joy; Noda, Art; Yesavage, Jerome; Lazzeroni, Laura C.

2015-01-01

Understanding the possible effects of the number of practice sessions (practice) and time between practice sessions (interval) among middle-aged and older adults in real world tasks has important implications for skill maintenance. Prior training and cognitive ability may impact practice and interval effects on real world tasks. In this study, we took advantage of existing practice data from five simulated flights among 263 middle-aged and older pilots with varying levels of flight expertise (defined by FAA proficiency ratings). We developed a new STEP (Simultaneous Time Effects on Practice) model to: (1) model the simultaneous effects of practice and interval on performance of the five flights, and (2) examine the effects of selected covariates (age, flight expertise, and three composite measures of cognitive ability). The STEP model demonstrated consistent positive practice effects, negative interval effects, and predicted covariate effects. Age negatively moderated the beneficial effects of practice. Additionally, cognitive processing speed and intra-individual variability (IIV) in processing speed moderated the benefits of practice and/or the negative influence of interval for particular flight performance measures. Expertise did not interact with either practice or interval. Results indicate that practice and interval effects occur in simulated flight tasks. However, processing speed and IIV may influence these effects, even among high functioning adults. Results have implications for the design and assessment of training interventions targeted at middle-aged and older adults for complex real world tasks. PMID:26280383

PIV Study of Aeration Efficient of Stepped Spillway System

NASA Astrophysics Data System (ADS)

Abas, M. A.; Jamil, R.; Rozainy, M. R.; Zainol, M. A.; Adlan, M. N.; Keong, C. W.

2017-06-01

This paper investigates the three-dimensional (3D) simulation of Cascade aerator system using Lattice Boltzmann simulation and laboratory experiment was carried out to investigate the flow, aeration and cavitation in the spillway. Different configurations of stepped spillway are designed in this project in order to investigate the relationship between the configurations of stepped spillway and cavitation in the flow. The aeration in the stepped spillway will also be investigated. The experimental result will be compared with the simulated result at the end of this project. The figure of flow pattern at the 3rd step in simulation and experiment for Set 1 and Set 2 are look similar between LBM simulation and the experiment findings. This will provide a better understanding of the cavitation, aeration and flow in different configurations of the stepped spillway. In addition the occurrence of negative pressure region in the stepped spillway, increases the possibility of cavitation to occur. The cavitation will damage the structure of the stepped spillway. Furthermore, it also founds that increasing in barrier thickness of the stepped spillway will improve the aeration efficiency and reduce the cavitation in stepped spillway.

Particle Simulation of Coulomb Collisions: Comparing the Methods of Takizuka & Abe and Nanbu

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

Wang, C; Lin, T; Caflisch, R

2007-05-22

The interactions of charged particles in a plasma are in a plasma is governed by the long-range Coulomb collision. We compare two widely used Monte Carlo models for Coulomb collisions. One was developed by Takizuka and Abe in 1977, the other was developed by Nanbu in 1997. We perform deterministic and stochastic error analysis with respect to particle number and time step. The two models produce similar stochastic errors, but Nanbu's model gives smaller time step errors. Error comparisons between these two methods are presented.

A Multiple Time-Step Finite State Projection Algorithm for the Solution to the Chemical Master Equation

DTIC Science & Technology

2006-11-30

except in the simplest of circumstances. This belief has driven the com- putational research community to devise clever kinetic Monte Carlo ( KMC ... KMC rou- tine is very slow; cutting the error in half requires four times the number of simulations. Since a single simulation may contain huge numbers...subintervals [9–14]. Both approximation types, system partitioning and τ leaping, have been very successful in increasing the scope of problems to which KMC

Python-based geometry preparation and simulation visualization toolkits for STEPS

PubMed Central

Chen, Weiliang; De Schutter, Erik

2014-01-01

STEPS is a stochastic reaction-diffusion simulation engine that implements a spatial extension of Gillespie's Stochastic Simulation Algorithm (SSA) in complex tetrahedral geometries. An extensive Python-based interface is provided to STEPS so that it can interact with the large number of scientific packages in Python. However, a gap existed between the interfaces of these packages and the STEPS user interface, where supporting toolkits could reduce the amount of scripting required for research projects. This paper introduces two new supporting toolkits that support geometry preparation and visualization for STEPS simulations. PMID:24782754

A WENO-Limited, ADER-DT, Finite-Volume Scheme for Efficient, Robust, and Communication-Avoiding Multi-Dimensional Transport

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

Norman, Matthew R

2014-01-01

The novel ADER-DT time discretization is applied to two-dimensional transport in a quadrature-free, WENO- and FCT-limited, Finite-Volume context. Emphasis is placed on (1) the serial and parallel computational properties of ADER-DT and this framework and (2) the flexibility of ADER-DT and this framework in efficiently balancing accuracy with other constraints important to transport applications. This study demonstrates a range of choices for the user when approaching their specific application while maintaining good parallel properties. In this method, genuine multi-dimensionality, single-step and single-stage time stepping, strict positivity, and a flexible range of limiting are all achieved with only one parallel synchronizationmore » and data exchange per time step. In terms of parallel data transfers per simulated time interval, this improves upon multi-stage time stepping and post-hoc filtering techniques such as hyperdiffusion. This method is evaluated with standard transport test cases over a range of limiting options to demonstrate quantitatively and qualitatively what a user should expect when employing this method in their application.« less

Real-Time Agent-Based Modeling Simulation with in-situ Visualization of Complex Biological Systems: A Case Study on Vocal Fold Inflammation and Healing.

PubMed

Seekhao, Nuttiiya; Shung, Caroline; JaJa, Joseph; Mongeau, Luc; Li-Jessen, Nicole Y K

2016-05-01

We present an efficient and scalable scheme for implementing agent-based modeling (ABM) simulation with In Situ visualization of large complex systems on heterogeneous computing platforms. The scheme is designed to make optimal use of the resources available on a heterogeneous platform consisting of a multicore CPU and a GPU, resulting in minimal to no resource idle time. Furthermore, the scheme was implemented under a client-server paradigm that enables remote users to visualize and analyze simulation data as it is being generated at each time step of the model. Performance of a simulation case study of vocal fold inflammation and wound healing with 3.8 million agents shows 35× and 7× speedup in execution time over single-core and multi-core CPU respectively. Each iteration of the model took less than 200 ms to simulate, visualize and send the results to the client. This enables users to monitor the simulation in real-time and modify its course as needed.

Resuscitator’s perceptions and time for corrective ventilation steps during neonatal resuscitation☆

PubMed Central

Sharma, Vinay; Lakshminrusimha, Satyan; Carrion, Vivien; Mathew, Bobby

2016-01-01

Background The 2010 neonatal resuscitation program (NRP) guidelines incorporate ventilation corrective steps (using the mnemonic – MRSOPA) into the resuscitation algorithm. The perception of neonatal providers, time taken to perform these maneuvers or the effectiveness of these additional steps has not been evaluated. Methods Using two simulated clinical scenarios of varying degrees of cardiovascular compromise –perinatal asphyxia with (i) bradycardia (heart rate – 40 min−1) and (ii) cardiac arrest, 35 NRP certified providers were evaluated for preference to performing these corrective measures, the time taken for performing these steps and time to onset of chest compressions. Results The average time taken to perform ventilation corrective steps (MRSOPA) was 48.9 ± 21.4 s. Providers were less likely to perform corrective steps and proceed directly to endotracheal intubation in the scenario of cardiac arrest as compared to a state of bradycardia. Cardiac compressions were initiated significantly sooner in the scenario of cardiac arrest 89 ± 24 s as compared to severe bradycardia 122 ± 23 s, p < 0.0001. There were no differences in the time taken to initiation of chest compressions between physicians or mid-level care providers or with the level of experience of the provider. Conclusions Effective ventilation of the lungs with corrective steps using a mask is important in most cases of neonatal resuscitation. Neonatal resuscitators prefer early endotracheal intubation and initiation of chest compressions in the presence of asystolic cardiac arrest. Corrective ventilation steps can potentially postpone initiation of chest compressions and may delay return of spontaneous circulation in the presence of severe cardiovascular compromise. PMID:25796996

Dynamic Monte Carlo Simulations of Phase Ordering in Br Electrosorption on Ag(100)

NASA Astrophysics Data System (ADS)

Mitchell, S. J.; Brown, G.; Rikvold, P. A.

2000-03-01

We study the dynamics of Br electrosorption on single-crystal Ag(100) by Monte Carlo simulation. The system has a second-order phase transition from a low-coverage disordered phase at more negative potentials to a doubly degenerate c(2× 2) ordered phase at more positive potentials.(B.M. Ocko, et al.), Phys. Rev. Lett. 79, 1511 (1997). Effective lateral interactions were estimated by fitting equilibrium Monte Carlo isotherms to experiments. These are well described by nearest-neighbor exclusion and repulsive 1/r^3 interactions.(M.T.M. Koper, J. Electroanal. Chem. 450), 189 (1997). Considering adsorption/desorption and diffusion with barriers estimated from ab-initio calculations,(A. Ignaczak and J.A.N.F. Gomes, J. Electroanal. Chem. 420), 71 (1997). we simulate the time dependent Br coverage, order parameter, and x-ray scattering intensity following sudden potential steps across the phase boundary. For steps far into the ordered phase, dynamical scaling is observed. For smaller steps, the dynamics are more complicated. We also analyze hysteresis in a simulated cyclic-voltammetry experiment. Movies at http://www.scri.fsu.edu/ ~mitchell/.

Numerical simulation of the kinetic effects in the solar wind

NASA Astrophysics Data System (ADS)

Sokolov, I.; Toth, G.; Gombosi, T. I.

2017-12-01

Global numerical simulations of the solar wind are usually based on the ideal or resistive MagnetoHydroDynamics (MHD) equations. Within a framework of MHD the electric field is assumed to vanish in the co-moving frame of reference (ideal MHD) or to obey a simple and non-physical scalar Ohm's law (resistive MHD). The Maxwellian distribution functions are assumed, the electron and ion temperatures may be different. Non-disversive MHD waves can be present in this numerical model. The averaged equations for MHD turbulence may be included as well as the energy and momentum exchange between the turbulent and regular motion. With the use of explicit numerical scheme, the time step is controlled by the MHD wave propagtion time across the numerical cell (the CFL condition) More refined approach includes the Hall effect vie the generalized Ohm's law. The Lorentz force acting on light electrons is assumed to vanish, which gives the expression for local electric field in terms of the total electric current, the ion current as well as the electron pressure gradient and magnetic field. The waves (whistlers, ion-cyclotron waves etc) aquire dispersion and the short-wavelength perturbations propagate with elevated speed thus strengthening the CFL condition. If the grid size is sufficiently small to resolve ion skindepth scale, then the timestep is much shorter than the ion gyration period. The next natural step is to use hybrid code to resolve the ion kinetic effects. The hybrid numerical scheme employs the same generalized Ohm's law as Hall MHD and suffers from the same constraint on the time step while solving evolution of the electromagnetic field. The important distiction, however, is that by sloving particle motion for ions we can achieve more detailed description of the kinetic effect without significant degrade in the computational efficiency, because the time-step is sufficient to resolve the particle gyration. We present the fisrt numerical results from coupled BATS-R-US+ALTOR code as applied to kinetic simulations of the solar wind.

Bootstrap-based methods for estimating standard errors in Cox's regression analyses of clustered event times.

PubMed

Xiao, Yongling; Abrahamowicz, Michal

2010-03-30

We propose two bootstrap-based methods to correct the standard errors (SEs) from Cox's model for within-cluster correlation of right-censored event times. The cluster-bootstrap method resamples, with replacement, only the clusters, whereas the two-step bootstrap method resamples (i) the clusters, and (ii) individuals within each selected cluster, with replacement. In simulations, we evaluate both methods and compare them with the existing robust variance estimator and the shared gamma frailty model, which are available in statistical software packages. We simulate clustered event time data, with latent cluster-level random effects, which are ignored in the conventional Cox's model. For cluster-level covariates, both proposed bootstrap methods yield accurate SEs, and type I error rates, and acceptable coverage rates, regardless of the true random effects distribution, and avoid serious variance under-estimation by conventional Cox-based standard errors. However, the two-step bootstrap method over-estimates the variance for individual-level covariates. We also apply the proposed bootstrap methods to obtain confidence bands around flexible estimates of time-dependent effects in a real-life analysis of cluster event times.

Quasi-coarse-grained dynamics: modelling of metallic materials at mesoscales

NASA Astrophysics Data System (ADS)

Dongare, Avinash M.

2014-12-01

A computationally efficient modelling method called quasi-coarse-grained dynamics (QCGD) is developed to expand the capabilities of molecular dynamics (MD) simulations to model behaviour of metallic materials at the mesoscales. This mesoscale method is based on solving the equations of motion for a chosen set of representative atoms from an atomistic microstructure and using scaling relationships for the atomic-scale interatomic potentials in MD simulations to define the interactions between representative atoms. The scaling relationships retain the atomic-scale degrees of freedom and therefore energetics of the representative atoms as would be predicted in MD simulations. The total energetics of the system is retained by scaling the energetics and the atomic-scale degrees of freedom of these representative atoms to account for the missing atoms in the microstructure. This scaling of the energetics renders improved time steps for the QCGD simulations. The success of the QCGD method is demonstrated by the prediction of the structural energetics, high-temperature thermodynamics, deformation behaviour of interfaces, phase transformation behaviour, plastic deformation behaviour, heat generation during plastic deformation, as well as the wave propagation behaviour, as would be predicted using MD simulations for a reduced number of representative atoms. The reduced number of atoms and the improved time steps enables the modelling of metallic materials at the mesoscale in extreme environments.

Challenges in reducing the computational time of QSTS simulations for distribution system analysis.

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

Deboever, Jeremiah; Zhang, Xiaochen; Reno, Matthew J.

The rapid increase in penetration of distributed energy resources on the electric power distribution system has created a need for more comprehensive interconnection modelling and impact analysis. Unlike conventional scenario - based studies , quasi - static time - series (QSTS) simulation s can realistically model time - dependent voltage controllers and the diversity of potential impacts that can occur at different times of year . However, to accurately model a distribution system with all its controllable devices, a yearlong simulation at 1 - second resolution is often required , which could take conventional computers a computational time of 10more » to 120 hours when an actual unbalanced distribution feeder is modeled . This computational burden is a clear l imitation to the adoption of QSTS simulation s in interconnection studies and for determining optimal control solutions for utility operations . Our ongoing research to improve the speed of QSTS simulation has revealed many unique aspects of distribution system modelling and sequential power flow analysis that make fast QSTS a very difficult problem to solve. In this report , the most relevant challenges in reducing the computational time of QSTS simulations are presented: number of power flows to solve, circuit complexity, time dependence between time steps, multiple valid power flow solutions, controllable element interactions, and extensive accurate simulation analysis.« less

Q-Sample Construction: A Critical Step for a Q-Methodological Study.

PubMed

Paige, Jane B; Morin, Karen H

2016-01-01

Q-sample construction is a critical step in Q-methodological studies. Prior to conducting Q-studies, researchers start with a population of opinion statements (concourse) on a particular topic of interest from which a sample is drawn. These sampled statements are known as the Q-sample. Although literature exists on methodological processes to conduct Q-methodological studies, limited guidance exists on the practical steps to reduce the population of statements to a Q-sample. A case exemplar illustrates the steps to construct a Q-sample in preparation for a study that explored perspectives nurse educators and nursing students hold about simulation design. Experts in simulation and Q-methodology evaluated the Q-sample for readability, clarity, and for representativeness of opinions contained within the concourse. The Q-sample was piloted and feedback resulted in statement refinement. Researchers especially those undertaking Q-method studies for the first time may benefit from the practical considerations to construct a Q-sample offered in this article. © The Author(s) 2014.

One-step leapfrog ADI-FDTD method for simulating electromagnetic wave propagation in general dispersive media.

PubMed

Wang, Xiang-Hua; Yin, Wen-Yan; Chen, Zhi Zhang David

2013-09-09

The one-step leapfrog alternating-direction-implicit finite-difference time-domain (ADI-FDTD) method is reformulated for simulating general electrically dispersive media. It models material dispersive properties with equivalent polarization currents. These currents are then solved with the auxiliary differential equation (ADE) and then incorporated into the one-step leapfrog ADI-FDTD method. The final equations are presented in the form similar to that of the conventional FDTD method but with second-order perturbation. The adapted method is then applied to characterize (a) electromagnetic wave propagation in a rectangular waveguide loaded with a magnetized plasma slab, (b) transmission coefficient of a plane wave normally incident on a monolayer graphene sheet biased by a magnetostatic field, and (c) surface plasmon polaritons (SPPs) propagation along a monolayer graphene sheet biased by an electrostatic field. The numerical results verify the stability, accuracy and computational efficiency of the proposed one-step leapfrog ADI-FDTD algorithm in comparison with analytical results and the results obtained with the other methods.

Direct differentiation of the quasi-incompressible fluid formulation of fluid-structure interaction using the PFEM

NASA Astrophysics Data System (ADS)

Zhu, Minjie; Scott, Michael H.

2017-07-01

Accurate and efficient response sensitivities for fluid-structure interaction (FSI) simulations are important for assessing the uncertain response of coastal and off-shore structures to hydrodynamic loading. To compute gradients efficiently via the direct differentiation method (DDM) for the fully incompressible fluid formulation, approximations of the sensitivity equations are necessary, leading to inaccuracies of the computed gradients when the geometry of the fluid mesh changes rapidly between successive time steps or the fluid viscosity is nonzero. To maintain accuracy of the sensitivity computations, a quasi-incompressible fluid is assumed for the response analysis of FSI using the particle finite element method and DDM is applied to this formulation, resulting in linearized equations for the response sensitivity that are consistent with those used to compute the response. Both the response and the response sensitivity can be solved using the same unified fractional step method. FSI simulations show that although the response using the quasi-incompressible and incompressible fluid formulations is similar, only the quasi-incompressible approach gives accurate response sensitivity for viscous, turbulent flows regardless of time step size.

Highly accurate adaptive TOF determination method for ultrasonic thickness measurement

NASA Astrophysics Data System (ADS)

Zhou, Lianjie; Liu, Haibo; Lian, Meng; Ying, Yangwei; Li, Te; Wang, Yongqing

2018-04-01

Determining the time of flight (TOF) is very critical for precise ultrasonic thickness measurement. However, the relatively low signal-to-noise ratio (SNR) of the received signals would induce significant TOF determination errors. In this paper, an adaptive time delay estimation method has been developed to improve the TOF determination’s accuracy. An improved variable step size adaptive algorithm with comprehensive step size control function is proposed. Meanwhile, a cubic spline fitting approach is also employed to alleviate the restriction of finite sampling interval. Simulation experiments under different SNR conditions were conducted for performance analysis. Simulation results manifested the performance advantage of proposed TOF determination method over existing TOF determination methods. When comparing with the conventional fixed step size, and Kwong and Aboulnasr algorithms, the steady state mean square deviation of the proposed algorithm was generally lower, which makes the proposed algorithm more suitable for TOF determination. Further, ultrasonic thickness measurement experiments were performed on aluminum alloy plates with various thicknesses. They indicated that the proposed TOF determination method was more robust even under low SNR conditions, and the ultrasonic thickness measurement accuracy could be significantly improved.

MSFC Stream Model Preliminary Results: Modeling Recent Leonid and Perseid Encounters

NASA Technical Reports Server (NTRS)

Cooke, William J.; Moser, Danielle E.

2004-01-01

The cometary meteoroid ejection model of Jones and Brown (1996b) was used to simulate ejection from comets 55P/Tempel-Tuttle during the last 12 revolutions, and the last 9 apparitions of 109P/Swift-Tuttle. Using cometary ephemerides generated by the Jet Propulsion Laboratory s (JPL) HORIZONS Solar System Data and Ephemeris Computation Service, two independent ejection schemes were simulated. In the first case, ejection was simulated in 1 hour time steps along the comet s orbit while it was within 2.5 AU of the Sun. In the second case, ejection was simulated to occur at the hour the comet reached perihelion. A 4th order variable step-size Runge-Kutta integrator was then used to integrate meteoroid position and velocity forward in time, accounting for the effects of radiation pressure, Poynting-Robertson drag, and the gravitational forces of the planets, which were computed using JPL s DE406 planetary ephemerides. An impact parameter was computed for each particle approaching the Earth to create a flux profile, and the results compared to observations of the 1998 and 1999 Leonid showers, and the 1993 and 2004 Perseids.

MSFC Stream Model Preliminary Results: Modeling Recent Leonid and Perseid Encounters

NASA Astrophysics Data System (ADS)

Moser, Danielle E.; Cooke, William J.

2004-12-01

The cometary meteoroid ejection model of Jones and Brown [ Physics, Chemistry, and Dynamics of Interplanetary Dust, ASP Conference Series 104 (1996b) 137] was used to simulate ejection from comets 55P/Tempel-Tuttle during the last 12 revolutions, and the last 9 apparitions of 109P/Swift-Tuttle. Using cometary ephemerides generated by the Jet Propulsion Laboratory’s (JPL) HORIZONS Solar System Data and Ephemeris Computation Service, two independent ejection schemes were simulated. In the first case, ejection was simulated in 1 h time steps along the comet’s orbit while it was within 2.5 AU of the Sun. In the second case, ejection was simulated to occur at the hour the comet reached perihelion. A 4th order variable step-size Runge Kutta integrator was then used to integrate meteoroid position and velocity forward in time, accounting for the effects of radiation pressure, Poynting Robertson drag, and the gravitational forces of the planets, which were computed using JPL’s DE406 planetary ephemerides. An impact parameter (IP) was computed for each particle approaching the Earth to create a flux profile, and the results compared to observations of the 1998 and 1999 Leonid showers, and the 1993 and 2004 Perseids.

Counterrotating prop-fan simulations which feature a relative-motion multiblock grid decomposition enabling arbitrary time-steps

NASA Technical Reports Server (NTRS)

Janus, J. Mark; Whitfield, David L.

1990-01-01

Improvements are presented of a computer algorithm developed for the time-accurate flow analysis of rotating machines. The flow model is a finite volume method utilizing a high-resolution approximate Riemann solver for interface flux definitions. The numerical scheme is a block LU implicit iterative-refinement method which possesses apparent unconditional stability. Multiblock composite gridding is used to orderly partition the field into a specified arrangement of blocks exhibiting varying degrees of similarity. Block-block relative motion is achieved using local grid distortion to reduce grid skewness and accommodate arbitrary time step selection. A general high-order numerical scheme is applied to satisfy the geometric conservation law. An even-blade-count counterrotating unducted fan configuration is chosen for a computational study comparing solutions resulting from altering parameters such as time step size and iteration count. The solutions are compared with measured data.

A three-dimensional numerical simulation of cell behavior in a flow chamber based on fluid-solid interaction.

PubMed

Bai, Long; Cui, Yuhong; Zhang, Yixia; Zhao, Na

2014-01-01

The mechanical behavior of blood cells in the vessels has a close relationship with the physical characteristics of the blood and the cells. In this paper, a numerical simulation method was proposed to understand a single-blood cell's behavior in the vessels based on fluid-solid interaction method, which was conducted under adaptive time step and fixed time step, respectively. The main programme was C++ codes, which called FLUENT and ANSYS software, and UDF and APDL acted as a messenger to connect FLUENT and ANSYS for exchanging data. The computing results show: (1) the blood cell moved towards the bottom of the flow chamber in the beginning due to the influence of gravity, then it began to jump up when reached a certain height rather than touching the bottom. It could move downwards again after jump up, the blood cell could keep this way of moving like dancing continuously in the vessels; (2) the blood cell was rolling and deforming all the time; the rotation had oscillatory changes and the deformation became conspicuously when the blood cell was dancing. This new simulation method and results can be widely used in the researches of cytology, blood, cells, etc.

Molecular simulation of small Knudsen number flows

NASA Astrophysics Data System (ADS)

Fei, Fei; Fan, Jing

2012-11-01

The direct simulation Monte Carlo (DSMC) method is a powerful particle-based method for modeling gas flows. It works well for relatively large Knudsen (Kn) numbers, typically larger than 0.01, but quickly becomes computationally intensive as Kn decreases due to its time step and cell size limitations. An alternative approach was proposed to relax or remove these limitations, based on replacing pairwise collisions with a stochastic model corresponding to the Fokker-Planck equation [J. Comput. Phys., 229, 1077 (2010); J. Fluid Mech., 680, 574 (2011)]. Similar to the DSMC method, the downside of that approach suffers from computationally statistical noise. To solve the problem, a diffusion-based information preservation (D-IP) method has been developed. The main idea is to track the motion of a simulated molecule from the diffusive standpoint, and obtain the flow velocity and temperature through sampling and averaging the IP quantities. To validate the idea and the corresponding model, several benchmark problems with Kn ˜ 10-3-10-4 have been investigated. It is shown that the IP calculations are not only accurate, but also efficient because they make possible using a time step and cell size over an order of magnitude larger than the mean collision time and mean free path, respectively.

An exact and efficient first passage time algorithm for reaction-diffusion processes on a 2D-lattice

NASA Astrophysics Data System (ADS)

Bezzola, Andri; Bales, Benjamin B.; Alkire, Richard C.; Petzold, Linda R.

2014-01-01

We present an exact and efficient algorithm for reaction-diffusion-nucleation processes on a 2D-lattice. The algorithm makes use of first passage time (FPT) to replace the computationally intensive simulation of diffusion hops in KMC by larger jumps when particles are far away from step-edges or other particles. Our approach computes exact probability distributions of jump times and target locations in a closed-form formula, based on the eigenvectors and eigenvalues of the corresponding 1D transition matrix, maintaining atomic-scale resolution of resulting shapes of deposit islands. We have applied our method to three different test cases of electrodeposition: pure diffusional aggregation for large ranges of diffusivity rates and for simulation domain sizes of up to 4096×4096 sites, the effect of diffusivity on island shapes and sizes in combination with a KMC edge diffusion, and the calculation of an exclusion zone in front of a step-edge, confirming statistical equivalence to standard KMC simulations. The algorithm achieves significant speedup compared to standard KMC for cases where particles diffuse over long distances before nucleating with other particles or being captured by larger islands.

ASIS v1.0: an adaptive solver for the simulation of atmospheric chemistry

NASA Astrophysics Data System (ADS)

Cariolle, Daniel; Moinat, Philippe; Teyssèdre, Hubert; Giraud, Luc; Josse, Béatrice; Lefèvre, Franck

2017-04-01

This article reports on the development and tests of the adaptive semi-implicit scheme (ASIS) solver for the simulation of atmospheric chemistry. To solve the ordinary differential equation systems associated with the time evolution of the species concentrations, ASIS adopts a one-step linearized implicit scheme with specific treatments of the Jacobian of the chemical fluxes. It conserves mass and has a time-stepping module to control the accuracy of the numerical solution. In idealized box-model simulations, ASIS gives results similar to the higher-order implicit schemes derived from the Rosenbrock's and Gear's methods and requires less computation and run time at the moderate precision required for atmospheric applications. When implemented in the MOCAGE chemical transport model and the Laboratoire de Météorologie Dynamique Mars general circulation model, the ASIS solver performs well and reveals weaknesses and limitations of the original semi-implicit solvers used by these two models. ASIS can be easily adapted to various chemical schemes and further developments are foreseen to increase its computational efficiency, and to include the computation of the concentrations of the species in aqueous-phase in addition to gas-phase chemistry.

An exact and efficient first passage time algorithm for reaction–diffusion processes on a 2D-lattice

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

Bezzola, Andri, E-mail: andri.bezzola@gmail.com; Bales, Benjamin B., E-mail: bbbales2@gmail.com; Alkire, Richard C., E-mail: r-alkire@uiuc.edu

2014-01-01

We present an exact and efficient algorithm for reaction–diffusion–nucleation processes on a 2D-lattice. The algorithm makes use of first passage time (FPT) to replace the computationally intensive simulation of diffusion hops in KMC by larger jumps when particles are far away from step-edges or other particles. Our approach computes exact probability distributions of jump times and target locations in a closed-form formula, based on the eigenvectors and eigenvalues of the corresponding 1D transition matrix, maintaining atomic-scale resolution of resulting shapes of deposit islands. We have applied our method to three different test cases of electrodeposition: pure diffusional aggregation for largemore » ranges of diffusivity rates and for simulation domain sizes of up to 4096×4096 sites, the effect of diffusivity on island shapes and sizes in combination with a KMC edge diffusion, and the calculation of an exclusion zone in front of a step-edge, confirming statistical equivalence to standard KMC simulations. The algorithm achieves significant speedup compared to standard KMC for cases where particles diffuse over long distances before nucleating with other particles or being captured by larger islands.« less

Operateurs et engins de calcul en virgule flottante et leur application a la simulation en temps reel sur FPGA

NASA Astrophysics Data System (ADS)

Ould Bachir, Tarek

The real-time simulation of electrical networks gained a vivid industrial interest during recent years, motivated by the substantial development cost reduction that such a prototyping approach can offer. Real-time simulation allows the progressive inclusion of real hardware during its development, allowing its testing under realistic conditions. However, CPU-based simulations suffer from certain limitations such as the difficulty to reach time-steps of a few microsecond, an important challenge brought by modern power converters. Hence, industrial practitioners adopted the FPGA as a platform of choice for the implementation of calculation engines dedicated to the rapid real-time simulation of electrical networks. The reconfigurable technology broke the 5 kHz switching frequency barrier that is characteristic of CPU-based simulations. Moreover, FPGA-based real-time simulation offers many advantages, including the reduced latency of the simulation loop that is obtained thanks to a direct access to sensors and actuators. The fixed-point format is paradigmatic to FPGA-based digital signal processing. However, the format imposes a time penalty in the development process since the designer has to asses the required precision for all model variables. This fact brought an import research effort on the use of the floating-point format for the simulation of electrical networks. One of the main challenges in the use of the floating-point format are the long latencies required by the elementary arithmetic operators, particularly when an adder is used as an accumulator, an important building bloc for the implementation of integration rules such as the trapezoidal method. Hence, single-cycle floating-point accumulation forms the core of this research work. Our results help building such operators as accumulators, multiply-accumulators (MACs), and dot-product (DP) operators. These operators play a key role in the implementation of the proposed calculation engines. Therefore, this thesis contributes to the realm of FPGA-based real-time simulation in many ways. The research work proposes a new summation algorithm, which is a generalization of the so-called self-alignment technique. The new formulation is broader, simpler in its expression and hardware implementation. Our research helps formulating criteria to guarantee good accuracy, the criteria being established on a theoretical, as well as empirical basis. Moreover, the thesis offers a comprehensive analysis on the use of the redundant high radix carry-save (HRCS) format. The HRCS format is used to perform rapid additions of large mantissas. Two new HRCS operators are also proposed, namely an endomorphic adder and a HRCS to conventional converter. Once the mean to single-cycle accumulation is defined as a combination of the self-alignment technique and the HRCS format, the research focuses on the FPGA implementation of SIMD calculation engines using parallel floating-point MACs or DPs. The proposed operators are characterized by low latencies, allowing the engines to reach very low time-steps. The document finally discusses power electronic circuits modelling, and concludes with the presentation of a versatile calculation engine capable of simulating power converter with arbitrary topologies and up to 24 switches, while achieving time steps below 1 mus and allowing switching frequencies in the range of tens kilohertz. The latter realization has led to commercialization of a product by our industrial partner.

Acceleration of discrete stochastic biochemical simulation using GPGPU.

PubMed

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

2015-01-01

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

Acceleration of discrete stochastic biochemical simulation using GPGPU

PubMed Central

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

2015-01-01

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

Comparison of Accuracy and Performance for Lattice Boltzmann and Finite Difference Simulations of Steady Viscous Flow

NASA Astrophysics Data System (ADS)

Noble, David R.; Georgiadis, John G.; Buckius, Richard O.

1996-07-01

The lattice Boltzmann method (LBM) is used to simulate flow in an infinite periodic array of octagonal cylinders. Results are compared with those obtained by a finite difference (FD) simulation solved in terms of streamfunction and vorticity using an alternating direction implicit scheme. Computed velocity profiles are compared along lines common to both the lattice Boltzmann and finite difference grids. Along all such slices, both streamwise and transverse velocity predictions agree to within 05% of the average streamwise velocity. The local shear on the surface of the cylinders also compares well, with the only deviations occurring in the vicinity of the corners of the cylinders, where the slope of the shear is discontinuous. When a constant dimensionless relaxation time is maintained, LBM exhibits the same convergence behaviour as the FD algorithm, with the time step increasing as the square of the grid size. By adjusting the relaxation time such that a constant Mach number is achieved, the time step of LBM varies linearly with the grid size. The efficiency of LBM on the CM-5 parallel computer at the National Center for Supercomputing Applications (NCSA) is evaluated by examining each part of the algorithm. Overall, a speed of 139 GFLOPS is obtained using 512 processors for a domain size of 2176×2176.

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.

Model-based surgical planning and simulation of cranial base surgery.

PubMed

Abe, M; Tabuchi, K; Goto, M; Uchino, A

1998-11-01

Plastic skull models of seven individual patients were fabricated by stereolithography from three-dimensional data based on computed tomography bone images. Skull models were utilized for neurosurgical planning and simulation in the seven patients with cranial base lesions that were difficult to remove. Surgical approaches and areas of craniotomy were evaluated using the fabricated skull models. In preoperative simulations, hand-made models of the tumors, major vessels and nerves were placed in the skull models. Step-by-step simulation of surgical procedures was performed using actual surgical tools. The advantages of using skull models to plan and simulate cranial base surgery include a better understanding of anatomic relationships, preoperative evaluation of the proposed procedure, increased understanding by the patient and family, and improved educational experiences for residents and other medical staff. The disadvantages of using skull models include the time and cost of making the models. The skull models provide a more realistic tool that is easier to handle than computer-graphic images. Surgical simulation using models facilitates difficult cranial base surgery and may help reduce surgical complications.

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.

Smoldyn: particle-based simulation with rule-based modeling, improved molecular interaction and a library interface.

PubMed

Andrews, Steven S

2017-03-01

Smoldyn is a spatial and stochastic biochemical simulator. It treats each molecule of interest as an individual particle in continuous space, simulating molecular diffusion, molecule-membrane interactions and chemical reactions, all with good accuracy. This article presents several new features. Smoldyn now supports two types of rule-based modeling. These are a wildcard method, which is very convenient, and the BioNetGen package with extensions for spatial simulation, which is better for complicated models. Smoldyn also includes new algorithms for simulating the diffusion of surface-bound molecules and molecules with excluded volume. Both are exact in the limit of short time steps and reasonably good with longer steps. In addition, Smoldyn supports single-molecule tracking simulations. Finally, the Smoldyn source code can be accessed through a C/C ++ language library interface. Smoldyn software, documentation, code, and examples are at http://www.smoldyn.org . steven.s.andrews@gmail.com. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com

One-dimensional model of interacting-step fluctuations on vicinal surfaces: Analytical formulas and kinetic Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Patrone, Paul N.; Einstein, T. L.; Margetis, Dionisios

2010-12-01

We study analytically and numerically a one-dimensional model of interacting line defects (steps) fluctuating on a vicinal crystal. Our goal is to formulate and validate analytical techniques for approximately solving systems of coupled nonlinear stochastic differential equations (SDEs) governing fluctuations in surface motion. In our analytical approach, the starting point is the Burton-Cabrera-Frank (BCF) model by which step motion is driven by diffusion of adsorbed atoms on terraces and atom attachment-detachment at steps. The step energy accounts for entropic and nearest-neighbor elastic-dipole interactions. By including Gaussian white noise to the equations of motion for terrace widths, we formulate large systems of SDEs under different choices of diffusion coefficients for the noise. We simplify this description via (i) perturbation theory and linearization of the step interactions and, alternatively, (ii) a mean-field (MF) approximation whereby widths of adjacent terraces are replaced by a self-consistent field but nonlinearities in step interactions are retained. We derive simplified formulas for the time-dependent terrace-width distribution (TWD) and its steady-state limit. Our MF analytical predictions for the TWD compare favorably with kinetic Monte Carlo simulations under the addition of a suitably conservative white noise in the BCF equations.

Implementing a high-fidelity simulation program in a community college setting.

PubMed

Tuoriniemi, Pamela; Schott-Baer, Darlene

2008-01-01

Despite their relatively high cost, there is heightened interest by faculty in undergraduate nursing programs to implement high-fidelity simulation (HFS) programs. High-fidelity simulators are appealing because they allow students to experience high-risk, low-volume patient problems in a realistic setting. The decision to purchase a simulator is the first step in the process of implementing and maintaining an HFS lab. Knowledge, technical skill, commitment, and considerable time are needed to develop a successful program. The process, as experienced by one community college nursing program, is described.

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.

Evaluation of integration methods for hybrid simulation of complex structural systems through collapse

NASA Astrophysics Data System (ADS)

Del Carpio R., Maikol; Hashemi, M. Javad; Mosqueda, Gilberto

2017-10-01

This study examines the performance of integration methods for hybrid simulation of large and complex structural systems in the context of structural collapse due to seismic excitations. The target application is not necessarily for real-time testing, but rather for models that involve large-scale physical sub-structures and highly nonlinear numerical models. Four case studies are presented and discussed. In the first case study, the accuracy of integration schemes including two widely used methods, namely, modified version of the implicit Newmark with fixed-number of iteration (iterative) and the operator-splitting (non-iterative) is examined through pure numerical simulations. The second case study presents the results of 10 hybrid simulations repeated with the two aforementioned integration methods considering various time steps and fixed-number of iterations for the iterative integration method. The physical sub-structure in these tests consists of a single-degree-of-freedom (SDOF) cantilever column with replaceable steel coupons that provides repeatable highlynonlinear behavior including fracture-type strength and stiffness degradations. In case study three, the implicit Newmark with fixed-number of iterations is applied for hybrid simulations of a 1:2 scale steel moment frame that includes a relatively complex nonlinear numerical substructure. Lastly, a more complex numerical substructure is considered by constructing a nonlinear computational model of a moment frame coupled to a hybrid model of a 1:2 scale steel gravity frame. The last two case studies are conducted on the same porotype structure and the selection of time steps and fixed number of iterations are closely examined in pre-test simulations. The generated unbalance forces is used as an index to track the equilibrium error and predict the accuracy and stability of the simulations.

Estimation of Nutation Time Constant Model Parameters for On-Axis Spinning Spacecraft

NASA Technical Reports Server (NTRS)

Schlee, Keith; Sudermann, James

2008-01-01

Calculating an accurate nutation time constant for a spinning spacecraft is an important step for ensuring mission success. Spacecraft nutation is caused by energy dissipation about the spin axis. Propellant slosh in the spacecraft fuel tanks is the primary source for this dissipation and can be simulated using a forced motion spin table. Mechanical analogs, such as pendulums and rotors, are typically used to simulate propellant slosh. A strong desire exists for an automated method to determine these analog parameters. The method presented accomplishes this task by using a MATLAB Simulink/SimMechanics based simulation that utilizes the Parameter Estimation Tool.

An actuator extension transformation for a motion simulator and an inverse transformation applying Newton-Raphson's method

NASA Technical Reports Server (NTRS)

Dieudonne, J. E.

1972-01-01

A set of equations which transform position and angular orientation of the centroid of the payload platform of a six-degree-of-freedom motion simulator into extensions of the simulator's actuators has been derived and is based on a geometrical representation of the system. An iterative scheme, Newton-Raphson's method, has been successfully used in a real time environment in the calculation of the position and angular orientation of the centroid of the payload platform when the magnitude of the actuator extensions is known. Sufficient accuracy is obtained by using only one Newton-Raphson iteration per integration step of the real time environment.

A new indicator framework for quantifying the intensity of the terrestrial water cycle

NASA Astrophysics Data System (ADS)

Huntington, Thomas G.; Weiskel, Peter K.; Wolock, David M.; McCabe, Gregory J.

2018-04-01

A quantitative framework for characterizing the intensity of the water cycle over land is presented, and illustrated using a spatially distributed water-balance model of the conterminous United States (CONUS). We approach water cycle intensity (WCI) from a landscape perspective; WCI is defined as the sum of precipitation (P) and actual evapotranspiration (AET) over a spatially explicit landscape unit of interest, averaged over a specified time period (step) of interest. The time step may be of any length for which data or simulation results are available (e.g., sub-daily to multi-decadal). We define the storage-adjusted runoff (Q‧) as the sum of actual runoff (Q) and the rate of change in soil moisture storage (ΔS/Δt, positive or negative) during the time step of interest. The Q‧ indicator is demonstrated to be mathematically complementary to WCI, in a manner that allows graphical interpretation of their relationship. For the purposes of this study, the indicators were demonstrated using long-term, spatially distributed model simulations with an annual time step. WCI was found to increase over most of the CONUS between the 1945 to 1974 and 1985 to 2014 periods, driven primarily by increases in P. In portions of the western and southeastern CONUS, Q‧ decreased because of decreases in Q and soil moisture storage. Analysis of WCI and Q‧ at temporal scales ranging from sub-daily to multi-decadal could improve understanding of the wide spectrum of hydrologic responses that have been attributed to water cycle intensification, as well as trends in those responses.

Influence of polishing on surface roughness following toothbrushing wear of composite resins.

PubMed

Dalla-Vecchia, Karine Battestin; Taborda, Talita Damas; Stona, Deborah; Pressi, Heloísa; Burnett Júnior, Luiz Henrique; Rodrigues-Junior, Sinval Adalberto

2017-01-01

This study aimed to evaluate the influence of different polishing systems on the surface roughness of composite resins following procedures to simulate the effects of toothbrushing over time. Four currently available commercial composites were used to make 128 cylindrical specimens. The specimens were randomly allocated to polishing with a 1-step polisher or 1 of 3 multistep polishers (n = 8 per group). The baseline surface roughness was measured, and the specimens were submitted to 5000, 10,000, and 20,000 brushing cycles to represent toothbrushing throughout 6, 12, and 24 months, respectively. Results showed that surface roughness was influenced by the type of composite and polishing system and was not influenced by the simulated toothbrushing time. However, the surface roughness, as challenged by toothbrushing wear, was affected by the interaction among the composite, the polisher, and the toothbrushing time. The 1-step polisher produced the highest surface roughness and influenced toothbrushing wear resistance of some composites.

Molecular Simulations in Astrobiology

NASA Technical Reports Server (NTRS)

Pohorille, Andrew; Wilson, Michael A.; Schweighofer, Karl; Chipot, Christophe; New, Michael H.; Vincenzi, Donald L. (Technical Monitor)

2001-01-01

One of the main goals of astrobiology is to understand the origin of cellular life. In the absence of any record of the earliest ancestors of contemporary cells, protocells, the most direct way to test our understanding of their characteristics is to construct laboratory models of protocells. Such efforts, currently underway in the NASA Astrobiology Program, are accompanied by computational studies aimed at explaining self-organization of simple molecules into ordered structures and developing designs of molecules that are capable of performing protocellular functions. Many of these functions, such as importing nutrients, capturing and storing energy, and responding to changes in the environment, are carried out by proteins bound to membranes. We use computer simulations to address the following, questions about these proteins: (1) How do small proteins (peptides) organize themselves into ordered structures at water-membrane interfaces and insert into membranes? (2) How do peptides aggregate to form membrane-spannin(y structures (e.g., channels)? (3) By what mechanisms do such aggregates perform their functions? The simulations are performed using the molecular dynamics (MD) method. In this method, Newton's equations of motion for each atom in the system are solved iteratively. At each time step, the forces exerted on each atom by the remaining atoms are evaluated by dividing them into two parts. Short-range forces are calculated directly in real space while long-range forces are evaluated in reciprocal space, usually using a particle-mesh algorithm which is of order O(NlnN). Currently, a time step of 2 femtoseconds is typically used, thereby making studies of problems occurring on multi-nanosecond time scales (10(exp 6) - 10(exp 8) time steps) accessible. To address a broader range of problems, simulations need to be extended by three orders of magnitude. Such an extension requires both algorithmic improvements and codes scalable to a large number of parallel processors. Work in this direction is in progress. Two specific series of simulations that demonstrate how peptides self-organize and function in membranes are discussed. In one series of simulations, it was shown that nonpolar peptides, disordered in water, translocate to the nonpolar interior of the membrane and, simultaneously, fold into two different helical structures, which remain in equilibrium. Once in the membrane, the peptides can readily change their orientation, especially in response to local electric fields. This structural and orientational flexibility of peptides with changing conditions may have provided a mechanism of transmitting signals between the environment and the interior of the protocell. In another series of simulations, the mechanism by which a simple protein channel efficiently mediates proton transport across membranes was investigated. This process is a key step in cellular bioenergetics. In the channel under study, proton transport is gated by four histidines that occlude the channel pore. The simulations demonstrate that protons move through the gate by a "shuttle" mechanism, wherein one histidine is protonated on the extracellular side and, subsequently, the proton bound on the opposite side is released.

Redwing: A MOOSE application for coupling MPACT and BISON

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

Frederick N. Gleicher; Michael Rose; Tom Downar

Fuel performance and whole core neutron transport programs are often used to analyze fuel behavior as it is depleted in a reactor. For fuel performance programs, internal models provide the local intra-pin power density, fast neutron flux, burnup, and fission rate density, which are needed for a fuel performance analysis. The fuel performance internal models have a number of limitations. These include effects on the intra-pin power distribution by nearby assembly elements, such as water channels and control rods, and the further limitation of applicability to a specified fuel type such as low enriched UO2. In addition, whole core neutronmore » transport codes need an accurate intra-pin temperature distribution in order to calculate neutron cross sections. Fuel performance simulations are able to model the intra-pin fuel displacement as the fuel expands and densifies. These displacements must be accurately modeled in order to capture the eventual mechanical contact of the fuel and the clad; the correct radial gap width is needed for an accurate calculation of the temperature distribution of the fuel rod. Redwing is a MOOSE-based application that enables coupling between MPACT and BISON for transport and fuel performance coupling. MPACT is a 3D neutron transport and reactor core simulator based on the method of characteristics (MOC). The development of MPACT began at the University of Michigan (UM) and now is under the joint development of ORNL and UM as part of the DOE CASL Simulation Hub. MPACT is able to model the effects of local assembly elements and is able calculate intra-pin quantities such as the local power density on a volumetric mesh for any fuel type. BISON is a fuel performance application of Multi-physics Object Oriented Simulation Environment (MOOSE), which is under development at Idaho National Laboratory. BISON is able to solve the nonlinearly coupled mechanical deformation and heat transfer finite element equations that model a fuel element as it is depleted in a nuclear reactor. Redwing couples BISON and MPACT in a single application. Redwing maps and transfers the individual intra-pin quantities such as fission rate density, power density, and fast neutron flux from the MPACT volumetric mesh to the individual BISON finite element meshes. For a two-way coupling Redwing maps and transfers the individual pin temperature field and axially dependent coolant densities from the BISON mesh to the MPACT volumetric mesh. Details of the mapping are given. Redwing advances the simulation with the MPACT solution for each depletion time step and then advances the multiple BISON simulations for fuel performance calculations. Sub-cycle advancement can be applied to the individual BISON simulations and allows multiple time steps to be applied to the fuel performance simulations. Currently, only loose coupling where data from a previous time step is applied to the current time step is performed.« less

Turbine-99 unsteady simulations - Validation

NASA Astrophysics Data System (ADS)

Cervantes, M. J.; Andersson, U.; Lövgren, H. M.

2010-08-01

The Turbine-99 test case, a Kaplan draft tube model, aimed to determine the state of the art within draft tube simulation. Three workshops were organized on the matter in 1999, 2001 and 2005 where the geometry and experimental data were provided as boundary conditions to the participants. Since the last workshop, computational power and flow modelling have been developed and the available data completed with unsteady pressure measurements and phase resolved velocity measurements in the cone. Such new set of data together with the corresponding phase resolved velocity boundary conditions offer new possibilities to validate unsteady numerical simulations in Kaplan draft tube. The present work presents simulation of the Turbine-99 test case with time dependent angular resolved inlet velocity boundary conditions. Different grids and time steps are investigated. The results are compared to experimental time dependent pressure and velocity measurements.

A Review of High-Order and Optimized Finite-Difference Methods for Simulating Linear Wave Phenomena

NASA Technical Reports Server (NTRS)

Zingg, David W.

1996-01-01

This paper presents a review of high-order and optimized finite-difference methods for numerically simulating the propagation and scattering of linear waves, such as electromagnetic, acoustic, or elastic waves. The spatial operators reviewed include compact schemes, non-compact schemes, schemes on staggered grids, and schemes which are optimized to produce specific characteristics. The time-marching methods discussed include Runge-Kutta methods, Adams-Bashforth methods, and the leapfrog method. In addition, the following fourth-order fully-discrete finite-difference methods are considered: a one-step implicit scheme with a three-point spatial stencil, a one-step explicit scheme with a five-point spatial stencil, and a two-step explicit scheme with a five-point spatial stencil. For each method studied, the number of grid points per wavelength required for accurate simulation of wave propagation over large distances is presented. Recommendations are made with respect to the suitability of the methods for specific problems and practical aspects of their use, such as appropriate Courant numbers and grid densities. Avenues for future research are suggested.

A Metascalable Computing Framework for Large Spatiotemporal-Scale Atomistic Simulations

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

Nomura, K; Seymour, R; Wang, W

2009-02-17

A metascalable (or 'design once, scale on new architectures') parallel computing framework has been developed for large spatiotemporal-scale atomistic simulations of materials based on spatiotemporal data locality principles, which is expected to scale on emerging multipetaflops architectures. The framework consists of: (1) an embedded divide-and-conquer (EDC) algorithmic framework based on spatial locality to design linear-scaling algorithms for high complexity problems; (2) a space-time-ensemble parallel (STEP) approach based on temporal locality to predict long-time dynamics, while introducing multiple parallelization axes; and (3) a tunable hierarchical cellular decomposition (HCD) parallelization framework to map these O(N) algorithms onto a multicore cluster based onmore » hybrid implementation combining message passing and critical section-free multithreading. The EDC-STEP-HCD framework exposes maximal concurrency and data locality, thereby achieving: (1) inter-node parallel efficiency well over 0.95 for 218 billion-atom molecular-dynamics and 1.68 trillion electronic-degrees-of-freedom quantum-mechanical simulations on 212,992 IBM BlueGene/L processors (superscalability); (2) high intra-node, multithreading parallel efficiency (nanoscalability); and (3) nearly perfect time/ensemble parallel efficiency (eon-scalability). The spatiotemporal scale covered by MD simulation on a sustained petaflops computer per day (i.e. petaflops {center_dot} day of computing) is estimated as NT = 2.14 (e.g. N = 2.14 million atoms for T = 1 microseconds).« less

Self-consistent predictor/corrector algorithms for stable and efficient integration of the time-dependent Kohn-Sham equation

NASA Astrophysics Data System (ADS)

Zhu, Ying; Herbert, John M.

2018-01-01

The "real time" formulation of time-dependent density functional theory (TDDFT) involves integration of the time-dependent Kohn-Sham (TDKS) equation in order to describe the time evolution of the electron density following a perturbation. This approach, which is complementary to the more traditional linear-response formulation of TDDFT, is more efficient for computation of broad-band spectra (including core-excited states) and for systems where the density of states is large. Integration of the TDKS equation is complicated by the time-dependent nature of the effective Hamiltonian, and we introduce several predictor/corrector algorithms to propagate the density matrix, one of which can be viewed as a self-consistent extension of the widely used modified-midpoint algorithm. The predictor/corrector algorithms facilitate larger time steps and are shown to be more efficient despite requiring more than one Fock build per time step, and furthermore can be used to detect a divergent simulation on-the-fly, which can then be halted or else the time step modified.

A Large number of fast cosmological simulations

NASA Astrophysics Data System (ADS)

Koda, Jun; Kazin, E.; Blake, C.

2014-01-01

Mock galaxy catalogs are essential tools to analyze large-scale structure data. Many independent realizations of mock catalogs are necessary to evaluate the uncertainties in the measurements. We perform 3600 cosmological simulations for the WiggleZ Dark Energy Survey to obtain the new improved Baron Acoustic Oscillation (BAO) cosmic distance measurements using the density field "reconstruction" technique. We use 1296^3 particles in a periodic box of 600/h Mpc on a side, which is the minimum requirement from the survey volume and observed galaxies. In order to perform such large number of simulations, we developed a parallel code using the COmoving Lagrangian Acceleration (COLA) method, which can simulate cosmological large-scale structure reasonably well with only 10 time steps. Our simulation is more than 100 times faster than conventional N-body simulations; one COLA simulation takes only 15 minutes with 216 computing cores. We have completed the 3600 simulations with a reasonable computation time of 200k core hours. We also present the results of the revised WiggleZ BAO distance measurement, which are significantly improved by the reconstruction technique.

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

Well-balanced compressible cut-cell simulation of atmospheric flow.

PubMed

Klein, R; Bates, K R; Nikiforakis, N

2009-11-28

Cut-cell meshes present an attractive alternative to terrain-following coordinates for the representation of topography within atmospheric flow simulations, particularly in regions of steep topographic gradients. In this paper, we present an explicit two-dimensional method for the numerical solution on such meshes of atmospheric flow equations including gravitational sources. This method is fully conservative and allows for time steps determined by the regular grid spacing, avoiding potential stability issues due to arbitrarily small boundary cells. We believe that the scheme is unique in that it is developed within a dimensionally split framework, in which each coordinate direction in the flow is solved independently at each time step. Other notable features of the scheme are: (i) its conceptual and practical simplicity, (ii) its flexibility with regard to the one-dimensional flux approximation scheme employed, and (iii) the well-balancing of the gravitational sources allowing for stable simulation of near-hydrostatic flows. The presented method is applied to a selection of test problems including buoyant bubble rise interacting with geometry and lee-wave generation due to topography.

MSFC Stream Model Preliminary Results: Modeling the 1998-2002 Leonid Encounters and the 1993,1994, and 2004 Perseid Encounters

NASA Technical Reports Server (NTRS)

Moser, D. E.; Cooke, W. J.

2004-01-01

The cometary meteoroid ejection models of Jones (1996) and Crifo (1997) were used to simulate ejection from comets 55P/Tempel-Tuttle during the last 12 revolutions, and the 1862, 1737, and 161 0 apparitions of 1 OSP/Swift-Tuttle. Using cometary ephemerides generated by the JPL HORIZONS Solar System Data and Ephemeris Computation Service, ejection was simulated in 1 hour time steps while the comet was within 2.5 AU of the Sun. Also simulated was ejection occurring at the hour of perihelion passage. An RK4 variable step integrator was then used to integrate meteoroid position and velocity forward in time, accounting for the effects of radiation pressure, Poynting-Robertson drag, and the gravitational forces of the planets, which were computed using JPL's DE406 planetary ephemerides. An impact parameter is computed for each particle approaching the Earth, and the results are compared to observations of the 1998-2002 Leonid showers, and the 1993-1 994 Perseids. A prediction for Earth's encounter with the Perseid stream in 2004 is also presented.

Accurate and efficient integration for molecular dynamics simulations at constant temperature and pressure

NASA Astrophysics Data System (ADS)

Lippert, Ross A.; Predescu, Cristian; Ierardi, Douglas J.; Mackenzie, Kenneth M.; Eastwood, Michael P.; Dror, Ron O.; Shaw, David E.

2013-10-01

In molecular dynamics simulations, control over temperature and pressure is typically achieved by augmenting the original system with additional dynamical variables to create a thermostat and a barostat, respectively. These variables generally evolve on timescales much longer than those of particle motion, but typical integrator implementations update the additional variables along with the particle positions and momenta at each time step. We present a framework that replaces the traditional integration procedure with separate barostat, thermostat, and Newtonian particle motion updates, allowing thermostat and barostat updates to be applied infrequently. Such infrequent updates provide a particularly substantial performance advantage for simulations parallelized across many computer processors, because thermostat and barostat updates typically require communication among all processors. Infrequent updates can also improve accuracy by alleviating certain sources of error associated with limited-precision arithmetic. In addition, separating the barostat, thermostat, and particle motion update steps reduces certain truncation errors, bringing the time-average pressure closer to its target value. Finally, this framework, which we have implemented on both general-purpose and special-purpose hardware, reduces software complexity and improves software modularity.

Step-by-step training in basic laparoscopic skills using two-way web conferencing software for remote coaching: A multicenter randomized controlled study.

PubMed

Mizota, Tomoko; Kurashima, Yo; Poudel, Saseem; Watanabe, Yusuke; Shichinohe, Toshiaki; Hirano, Satoshi

2018-07-01

Despite its advantages, few trainees outside of North America have access to simulation training. We hypothesized that a stepwise training method using tele-mentoring system would be an efficient technique for training in basic laparoscopic skills. Residents were randomized into two groups and trained to proficiency in intracorporeal suturing. The stepwise group (SG) practiced the task step-by-step, while the other group practiced comprehensively (CG). Each participant received weekly coaching via two-way web conferencing software. The duration of the coaching sessions and self-practice time were compared between the two groups. Twenty residents from 15 institutions participated, and all achieved proficiency. Coaching sessions using tele-mentoring system were completed without difficulties. The SG required significantly shorter coaching time per session than the CG (p = .002). There was no significant difference in self-practice time. The stepwise training method with the tele-mentoring system appears to make efficient use of surgical trainees' and trainers' time. Copyright © 2017 Elsevier Inc. All rights reserved.

Ab initio molecular dynamics simulation study of successive hydrogenation reactions of carbon monoxide producing methanol

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

Pham, Thi Nu; Ono, Shota; Ohno, Kaoru, E-mail: ohno@ynu.ac.jp

Doing ab initio molecular dynamics simulations, we demonstrate a possibility of hydrogenation of carbon monoxide producing methanol step by step. At first, the hydrogen atom reacts with the carbon monoxide molecule at the excited state forming the formyl radical. Formaldehyde was formed after adding one more hydrogen atom to the system. Finally, absorption of two hydrogen atoms to formaldehyde produces methanol molecule. This study is performed by using the all-electron mixed basis approach based on the time dependent density functional theory within the adiabatic local density approximation for an electronic ground-state configuration and the one-shot GW approximation for an electronicmore » excited state configuration.« less

Infiltration/cure modeling of resin transfer molded composite materials using advanced fiber architectures

NASA Technical Reports Server (NTRS)

Loos, Alfred C.; Weideman, Mark H.; Long, Edward R., Jr.; Kranbuehl, David E.; Kinsley, Philip J.; Hart, Sean M.

1991-01-01

A model was developed which can be used to simulate infiltration and cure of textile composites by resin transfer molding. Fabric preforms were resin infiltrated and cured using model generated optimized one-step infiltration/cure protocols. Frequency dependent electromagnetic sensing (FDEMS) was used to monitor in situ resin infiltration and cure during processing. FDEMS measurements of infiltration time, resin viscosity, and resin degree of cure agreed well with values predicted by the simulation model. Textile composites fabricated using a one-step infiltration/cure procedure were uniformly resin impregnated and void free. Fiber volume fraction measurements by the resin digestion method compared well with values predicted using the model.

Large-eddy simulation of a backward facing step flow using a least-squares spectral element method

NASA Technical Reports Server (NTRS)

Chan, Daniel C.; Mittal, Rajat

1996-01-01

We report preliminary results obtained from the large eddy simulation of a backward facing step at a Reynolds number of 5100. The numerical platform is based on a high order Legendre spectral element spatial discretization and a least squares time integration scheme. A non-reflective outflow boundary condition is in place to minimize the effect of downstream influence. Smagorinsky model with Van Driest near wall damping is used for sub-grid scale modeling. Comparisons of mean velocity profiles and wall pressure show good agreement with benchmark data. More studies are needed to evaluate the sensitivity of this method on numerical parameters before it is applied to complex engineering problems.

Data Processing for Atmospheric Phase Interferometers

NASA Technical Reports Server (NTRS)

Acosta, Roberto J.; Nessel, James A.; Morabito, David D.

2009-01-01

This paper presents a detailed discussion of calibration procedures used to analyze data recorded from a two-element atmospheric phase interferometer (API) deployed at Goldstone, California. In addition, we describe the data products derived from those measurements that can be used for site intercomparison and atmospheric modeling. Simulated data is used to demonstrate the effectiveness of the proposed algorithm and as a means for validating our procedure. A study of the effect of block size filtering is presented to justify our process for isolating atmospheric fluctuation phenomena from other system-induced effects (e.g., satellite motion, thermal drift). A simulated 24 hr interferometer phase data time series is analyzed to illustrate the step-by-step calibration procedure and desired data products.

Adaptive Integration of Nonsmooth Dynamical Systems

DTIC Science & Technology

2017-10-11

controlled time stepping method to interactively design running robots. [1] John Shepherd, Samuel Zapolsky, and Evan M. Drumwright, “Fast multi-body...software like this to test software running on my robots. Started working in simulation after attempting to use software like this to test software... running on my robots. The libraries that produce these beautiful results have failed at simulating robotic manipulation. Postulate: It is easier to

Evaluation of Three Models for Simulating Pesticide Runoff from Irrigated Agricultural Fields.

PubMed

Zhang, Xuyang; Goh, Kean S

2015-11-01

Three models were evaluated for their accuracy in simulating pesticide runoff at the edge of agricultural fields: Pesticide Root Zone Model (PRZM), Root Zone Water Quality Model (RZWQM), and OpusCZ. Modeling results on runoff volume, sediment erosion, and pesticide loss were compared with measurements taken from field studies. Models were also compared on their theoretical foundations and ease of use. For runoff events generated by sprinkler irrigation and rainfall, all models performed equally well with small errors in simulating water, sediment, and pesticide runoff. The mean absolute percentage errors (MAPEs) were between 3 and 161%. For flood irrigation, OpusCZ simulated runoff and pesticide mass with the highest accuracy, followed by RZWQM and PRZM, likely owning to its unique hydrological algorithm for runoff simulations during flood irrigation. Simulation results from cold model runs by OpusCZ and RZWQM using measured values for model inputs matched closely to the observed values. The MAPE ranged from 28 to 384 and 42 to 168% for OpusCZ and RZWQM, respectively. These satisfactory model outputs showed the models' abilities in mimicking reality. Theoretical evaluations indicated that OpusCZ and RZWQM use mechanistic approaches for hydrology simulation, output data on a subdaily time-step, and were able to simulate management practices and subsurface flow via tile drainage. In contrast, PRZM operates at daily time-step and simulates surface runoff using the USDA Soil Conservation Service's curve number method. Among the three models, OpusCZ and RZWQM were suitable for simulating pesticide runoff in semiarid areas where agriculture is heavily dependent on irrigation. Copyright © by the American Society of Agronomy, Crop Science Society of America, and Soil Science Society of America, Inc.

Nanostructuring of sapphire using time-modulated nanosecond laser pulses

NASA Astrophysics Data System (ADS)

Lorenz, P.; Zagoranskiy, I.; Ehrhardt, M.; Bayer, L.; Zimmer, K.

2017-02-01

The nanostructuring of dielectric surfaces using laser radiation is still a challenge. The IPSM-LIFE (laser-induced front side etching using in-situ pre-structured metal layer) method allows the easy, large area and fast laser nanostructuring of dielectrics. At IPSM-LIFE a metal covered dielectric is irradiated where the structuring is assisted by a self-organized molten metal layer deformation process. The IPSM-LIFE can be divided into two steps: STEP 1: The irradiation of thin metal layers on dielectric surfaces results in a melting and nanostructuring process of the metal layer and partially of the dielectric surface. STEP 2: A subsequent high laser fluence treatment of the metal nanostructures result in a structuring of the dielectric surface. At this study a sapphire substrate Al2O3(1-102) was covered with a 10 nm thin molybdenum layer and irradiated by an infrared laser with an adjustable time-dependent pulse form with a time resolution of 1 ns (wavelength λ = 1064 nm, pulse duration Δtp = 1 - 600 ns, Gaussian beam profile). The laser treatment allows the fabrication of different surface structures into the sapphire surface due to a pattern transfer process. The resultant structures were investigated by scanning electron microscopy (SEM). The process was simulated and the simulation results were compared with experimental results.

Molecular dynamics with rigid bodies: Alternative formulation and assessment of its limitations when employed to simulate liquid water

NASA Astrophysics Data System (ADS)

Silveira, Ana J.; Abreu, Charlles R. A.

2017-09-01

Sets of atoms collectively behaving as rigid bodies are often used in molecular dynamics to model entire molecules or parts thereof. This is a coarse-graining strategy that eliminates degrees of freedom and supposedly admits larger time steps without abandoning the atomistic character of a model. In this paper, we rely on a particular factorization of the rotation matrix to simplify the mechanical formulation of systems containing rigid bodies. We then propose a new derivation for the exact solution of torque-free rotations, which are employed as part of a symplectic numerical integration scheme for rigid-body dynamics. We also review methods for calculating pressure in systems of rigid bodies with pairwise-additive potentials and periodic boundary conditions. Finally, simulations of liquid phases, with special focus on water, are employed to analyze the numerical aspects of the proposed methodology. Our results show that energy drift is avoided for time step sizes up to 5 fs, but only if a proper smoothing is applied to the interatomic potentials. Despite this, the effects of discretization errors are relevant, even for smaller time steps. These errors induce, for instance, a systematic failure of the expected equipartition of kinetic energy between translational and rotational degrees of freedom.

Experimental localization of an acoustic sound source in a wind-tunnel flow by using a numerical time-reversal technique.

PubMed

Padois, Thomas; Prax, Christian; Valeau, Vincent; Marx, David

2012-10-01

The possibility of using the time-reversal technique to localize acoustic sources in a wind-tunnel flow is investigated. While the technique is widespread, it has scarcely been used in aeroacoustics up to now. The proposed method consists of two steps: in a first experimental step, the acoustic pressure fluctuations are recorded over a linear array of microphones; in a second numerical step, the experimental data are time-reversed and used as input data for a numerical code solving the linearized Euler equations. The simulation achieves the back-propagation of the waves from the array to the source and takes into account the effect of the mean flow on sound propagation. The ability of the method to localize a sound source in a typical wind-tunnel flow is first demonstrated using simulated data. A generic experiment is then set up in an anechoic wind tunnel to validate the proposed method with a flow at Mach number 0.11. Monopolar sources are first considered that are either monochromatic or have a narrow or wide-band frequency content. The source position estimation is well-achieved with an error inferior to the wavelength. An application to a dipolar sound source shows that this type of source is also very satisfactorily characterized.

On the performance of updating Stochastic Dynamic Programming policy using Ensemble Streamflow Prediction in a snow-covered region

NASA Astrophysics Data System (ADS)

Martin, A.; Pascal, C.; Leconte, R.

2014-12-01

Stochastic Dynamic Programming (SDP) is known to be an effective technique to find the optimal operating policy of hydropower systems. In order to improve the performance of SDP, this project evaluates the impact of re-updating the policy at every time step by using Ensemble Streamflow Prediction (ESP). We present a case study of the Kemano's hydropower system on the Nechako River in British Columbia, Canada. Managed by Rio Tinto Alcan (RTA), this system is subject to large streamflow volumes in spring due to important amount of snow depth during the winter season. Therefore, the operating policy should not only maximize production but also minimize the risk of flooding. The hydrological behavior of the system is simulated with CEQUEAU, a distributed and deterministic hydrological model developed by the Institut national de la recherche scientifique - Eau, Terre et Environnement (INRS-ETE) in Quebec, Canada. On each decision time step, CEQUEAU is used to generate ESP scenarios based on historical meteorological sequences and the current state of the hydrological model. These scenarios are used into the SDP to optimize the new release policy for the next time steps. This routine is then repeated over the entire simulation period. Results are compared with those obtained by using SDP on historical inflow scenarios.

Sources of spurious force oscillations from an immersed boundary method for moving-body problems

NASA Astrophysics Data System (ADS)

Lee, Jongho; Kim, Jungwoo; Choi, Haecheon; Yang, Kyung-Soo

2011-04-01

When a discrete-forcing immersed boundary method is applied to moving-body problems, it produces spurious force oscillations on a solid body. In the present study, we identify two sources of these force oscillations. One source is from the spatial discontinuity in the pressure across the immersed boundary when a grid point located inside a solid body becomes that of fluid with a body motion. The addition of mass source/sink together with momentum forcing proposed by Kim et al. [J. Kim, D. Kim, H. Choi, An immersed-boundary finite volume method for simulations of flow in complex geometries, Journal of Computational Physics 171 (2001) 132-150] reduces the spurious force oscillations by alleviating this pressure discontinuity. The other source is from the temporal discontinuity in the velocity at the grid points where fluid becomes solid with a body motion. The magnitude of velocity discontinuity decreases with decreasing the grid spacing near the immersed boundary. Four moving-body problems are simulated by varying the grid spacing at a fixed computational time step and at a constant CFL number, respectively. It is found that the spurious force oscillations decrease with decreasing the grid spacing and increasing the computational time step size, but they depend more on the grid spacing than on the computational time step size.

Estimating the economic opportunity cost of water use with river basin simulators in a computationally efficient way

NASA Astrophysics Data System (ADS)

Rougé, Charles; Harou, Julien J.; Pulido-Velazquez, Manuel; Matrosov, Evgenii S.

2017-04-01

The marginal opportunity cost of water refers to benefits forgone by not allocating an additional unit of water to its most economically productive use at a specific location in a river basin at a specific moment in time. Estimating the opportunity cost of water is an important contribution to water management as it can be used for better water allocation or better system operation, and can suggest where future water infrastructure could be most beneficial. Opportunity costs can be estimated using 'shadow values' provided by hydro-economic optimization models. Yet, such models' use of optimization means the models had difficulty accurately representing the impact of operating rules and regulatory and institutional mechanisms on actual water allocation. In this work we use more widely available river basin simulation models to estimate opportunity costs. This has been done before by adding in the model a small quantity of water at the place and time where the opportunity cost should be computed, then running a simulation and comparing the difference in system benefits. The added system benefits per unit of water added to the system then provide an approximation of the opportunity cost. This approximation can then be used to design efficient pricing policies that provide incentives for users to reduce their water consumption. Yet, this method requires one simulation run per node and per time step, which is demanding computationally for large-scale systems and short time steps (e.g., a day or a week). Besides, opportunity cost estimates are supposed to reflect the most productive use of an additional unit of water, yet the simulation rules do not necessarily use water that way. In this work, we propose an alternative approach, which computes the opportunity cost through a double backward induction, first recursively from outlet to headwaters within the river network at each time step, then recursively backwards in time. Both backward inductions only require linear operations, and the resulting algorithm tracks the maximal benefit that can be obtained by having an additional unit of water at any node in the network and at any date in time. Results 1) can be obtained from the results of a rule-based simulation using a single post-processing run, and 2) are exactly the (gross) benefit forgone by not allocating an additional unit of water to its most productive use. The proposed method is applied to London's water resource system to track the value of storage in the city's water supply reservoirs on the Thames River throughout a weekly 85-year simulation. Results, obtained in 0.4 seconds on a single processor, reflect the environmental cost of water shortage. This fast computation allows visualizing the seasonal variations of the opportunity cost depending on reservoir levels, demonstrating the potential of this approach for exploring water values and its variations using simulation models with multiple runs (e.g. of stochastically generated plausible future river inflows).

Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory.

PubMed

Marsalek, Ondrej; Markland, Thomas E

2016-02-07

Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to accurately describe systems containing light nuclei. However, path integral simulations have traditionally required a computational cost around two orders of magnitude greater than treating the nuclei classically, making them prohibitively costly for most applications. Here we show that the cost of path integral simulations can be dramatically reduced by extending our ring polymer contraction approach to ab initio molecular dynamics simulations. By using density functional tight binding as a reference system, we show that our ring polymer contraction scheme gives rapid and systematic convergence to the full path integral density functional theory result. We demonstrate the efficiency of this approach in ab initio simulations of liquid water and the reactive protonated and deprotonated water dimer systems. We find that the vast majority of the nuclear quantum effects are accurately captured using contraction to just the ring polymer centroid, which requires the same number of density functional theory calculations as a classical simulation. Combined with a multiple time step scheme using the same reference system, which allows the time step to be increased, this approach is as fast as a typical classical ab initio molecular dynamics simulation and 35× faster than a full path integral calculation, while still exactly including the quantum sampling of nuclei. This development thus offers a route to routinely include nuclear quantum effects in ab initio molecular dynamics simulations at negligible computational cost.

Spectral-based propagation schemes for time-dependent quantum systems with application to carbon nanotubes

NASA Astrophysics Data System (ADS)

Chen, Zuojing; Polizzi, Eric

2010-11-01

Effective modeling and numerical spectral-based propagation schemes are proposed for addressing the challenges in time-dependent quantum simulations of systems ranging from atoms, molecules, and nanostructures to emerging nanoelectronic devices. While time-dependent Hamiltonian problems can be formally solved by propagating the solutions along tiny simulation time steps, a direct numerical treatment is often considered too computationally demanding. In this paper, however, we propose to go beyond these limitations by introducing high-performance numerical propagation schemes to compute the solution of the time-ordered evolution operator. In addition to the direct Hamiltonian diagonalizations that can be efficiently performed using the new eigenvalue solver FEAST, we have designed a Gaussian propagation scheme and a basis-transformed propagation scheme (BTPS) which allow to reduce considerably the simulation times needed by time intervals. It is outlined that BTPS offers the best computational efficiency allowing new perspectives in time-dependent simulations. Finally, these numerical schemes are applied to study the ac response of a (5,5) carbon nanotube within a three-dimensional real-space mesh framework.

Alternative modeling methods for plasma-based Rf ion sources

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

Veitzer, Seth A., E-mail: veitzer@txcorp.com; Kundrapu, Madhusudhan, E-mail: madhusnk@txcorp.com; Stoltz, Peter H., E-mail: phstoltz@txcorp.com

Rf-driven ion sources for accelerators and many industrial applications benefit from detailed numerical modeling and simulation of plasma characteristics. For instance, modeling of the Spallation Neutron Source (SNS) internal antenna H{sup −} source has indicated that a large plasma velocity is induced near bends in the antenna where structural failures are often observed. This could lead to improved designs and ion source performance based on simulation and modeling. However, there are significant separations of time and spatial scales inherent to Rf-driven plasma ion sources, which makes it difficult to model ion sources with explicit, kinetic Particle-In-Cell (PIC) simulation codes. Inmore » particular, if both electron and ion motions are to be explicitly modeled, then the simulation time step must be very small, and total simulation times must be large enough to capture the evolution of the plasma ions, as well as extending over many Rf periods. Additional physics processes such as plasma chemistry and surface effects such as secondary electron emission increase the computational requirements in such a way that even fully parallel explicit PIC models cannot be used. One alternative method is to develop fluid-based codes coupled with electromagnetics in order to model ion sources. Time-domain fluid models can simulate plasma evolution, plasma chemistry, and surface physics models with reasonable computational resources by not explicitly resolving electron motions, which thereby leads to an increase in the time step. This is achieved by solving fluid motions coupled with electromagnetics using reduced-physics models, such as single-temperature magnetohydrodynamics (MHD), extended, gas dynamic, and Hall MHD, and two-fluid MHD models. We show recent results on modeling the internal antenna H{sup −} ion source for the SNS at Oak Ridge National Laboratory using the fluid plasma modeling code USim. We compare demonstrate plasma temperature equilibration in two-temperature MHD models for the SNS source and present simulation results demonstrating plasma evolution over many Rf periods for different plasma temperatures. We perform the calculations in parallel, on unstructured meshes, using finite-volume solvers in order to obtain results in reasonable time.« less

Alternative modeling methods for plasma-based Rf ion sources.

PubMed

Veitzer, Seth A; Kundrapu, Madhusudhan; Stoltz, Peter H; Beckwith, Kristian R C

2016-02-01

Rf-driven ion sources for accelerators and many industrial applications benefit from detailed numerical modeling and simulation of plasma characteristics. For instance, modeling of the Spallation Neutron Source (SNS) internal antenna H(-) source has indicated that a large plasma velocity is induced near bends in the antenna where structural failures are often observed. This could lead to improved designs and ion source performance based on simulation and modeling. However, there are significant separations of time and spatial scales inherent to Rf-driven plasma ion sources, which makes it difficult to model ion sources with explicit, kinetic Particle-In-Cell (PIC) simulation codes. In particular, if both electron and ion motions are to be explicitly modeled, then the simulation time step must be very small, and total simulation times must be large enough to capture the evolution of the plasma ions, as well as extending over many Rf periods. Additional physics processes such as plasma chemistry and surface effects such as secondary electron emission increase the computational requirements in such a way that even fully parallel explicit PIC models cannot be used. One alternative method is to develop fluid-based codes coupled with electromagnetics in order to model ion sources. Time-domain fluid models can simulate plasma evolution, plasma chemistry, and surface physics models with reasonable computational resources by not explicitly resolving electron motions, which thereby leads to an increase in the time step. This is achieved by solving fluid motions coupled with electromagnetics using reduced-physics models, such as single-temperature magnetohydrodynamics (MHD), extended, gas dynamic, and Hall MHD, and two-fluid MHD models. We show recent results on modeling the internal antenna H(-) ion source for the SNS at Oak Ridge National Laboratory using the fluid plasma modeling code USim. We compare demonstrate plasma temperature equilibration in two-temperature MHD models for the SNS source and present simulation results demonstrating plasma evolution over many Rf periods for different plasma temperatures. We perform the calculations in parallel, on unstructured meshes, using finite-volume solvers in order to obtain results in reasonable time.

Generic Procedure for Coupling the PHREEQC Geochemical Modeling Framework with Flow and Solute Transport Simulators

NASA Astrophysics Data System (ADS)

Wissmeier, L. C.; Barry, D. A.

2009-12-01

Computer simulations of water availability and quality play an important role in state-of-the-art water resources management. However, many of the most utilized software programs focus either on physical flow and transport phenomena (e.g., MODFLOW, MT3DMS, FEFLOW, HYDRUS) or on geochemical reactions (e.g., MINTEQ, PHREEQC, CHESS, ORCHESTRA). In recent years, several couplings between both genres of programs evolved in order to consider interactions between flow and biogeochemical reactivity (e.g., HP1, PHWAT). Software coupling procedures can be categorized as ‘close couplings’, where programs pass information via the memory stack at runtime, and ‘remote couplings’, where the information is exchanged at each time step via input/output files. The former generally involves modifications of software codes and therefore expert programming skills are required. We present a generic recipe for remotely coupling the PHREEQC geochemical modeling framework and flow and solute transport (FST) simulators. The iterative scheme relies on operator splitting with continuous re-initialization of PHREEQC and the FST of choice at each time step. Since PHREEQC calculates the geochemistry of aqueous solutions in contact with soil minerals, the procedure is primarily designed for couplings to FST’s for liquid phase flow in natural environments. It requires the accessibility of initial conditions and numerical parameters such as time and space discretization in the input text file for the FST and control of the FST via commands to the operating system (batch on Windows; bash/shell on Unix/Linux). The coupling procedure is based on PHREEQC’s capability to save the state of a simulation with all solid, liquid and gaseous species as a PHREEQC input file by making use of the dump file option in the TRANSPORT keyword. The output from one reaction calculation step is therefore reused as input for the following reaction step where changes in element amounts due to advection/dispersion are introduced as irreversible reactions. An example for the coupling of PHREEQC and MATLAB for the solution of unsaturated flow and transport is provided.

Generalized binomial τ-leap method for biochemical kinetics incorporating both delay and intrinsic noise

NASA Astrophysics Data System (ADS)

Leier, André; Marquez-Lago, Tatiana T.; Burrage, Kevin

2008-05-01

The delay stochastic simulation algorithm (DSSA) by Barrio et al. [Plos Comput. Biol. 2, 117(E) (2006)] was developed to simulate delayed processes in cell biology in the presence of intrinsic noise, that is, when there are small-to-moderate numbers of certain key molecules present in a chemical reaction system. These delayed processes can faithfully represent complex interactions and mechanisms that imply a number of spatiotemporal processes often not explicitly modeled such as transcription and translation, basic in the modeling of cell signaling pathways. However, for systems with widely varying reaction rate constants or large numbers of molecules, the simulation time steps of both the stochastic simulation algorithm (SSA) and the DSSA can become very small causing considerable computational overheads. In order to overcome the limit of small step sizes, various τ-leap strategies have been suggested for improving computational performance of the SSA. In this paper, we present a binomial τ-DSSA method that extends the τ-leap idea to the delay setting and avoids drawing insufficient numbers of reactions, a common shortcoming of existing binomial τ-leap methods that becomes evident when dealing with complex chemical interactions. The resulting inaccuracies are most evident in the delayed case, even when considering reaction products as potential reactants within the same time step in which they are produced. Moreover, we extend the framework to account for multicellular systems with different degrees of intercellular communication. We apply these ideas to two important genetic regulatory models, namely, the hes1 gene, implicated as a molecular clock, and a Her1/Her 7 model for coupled oscillating cells.

Ultra-fast consensus of discrete-time multi-agent systems with multi-step predictive output feedback

NASA Astrophysics Data System (ADS)

Zhang, Wenle; Liu, Jianchang

2016-04-01

This article addresses the ultra-fast consensus problem of high-order discrete-time multi-agent systems based on a unified consensus framework. A novel multi-step predictive output mechanism is proposed under a directed communication topology containing a spanning tree. By predicting the outputs of a network several steps ahead and adding this information into the consensus protocol, it is shown that the asymptotic convergence factor is improved by a power of q + 1 compared to the routine consensus. The difficult problem of selecting the optimal control gain is solved well by introducing a variable called convergence step. In addition, the ultra-fast formation achievement is studied on the basis of this new consensus protocol. Finally, the ultra-fast consensus with respect to a reference model and robust consensus is discussed. Some simulations are performed to illustrate the effectiveness of the theoretical results.

Simulation numerique de l'accretion de glace sur une pale d'eolienne

NASA Astrophysics Data System (ADS)

Fernando, Villalpando

The wind energy industry is growing steadily, and an excellent place for the construction of wind farms is northern Quebec. This region has huge wind energy production potential, as the cold temperatures increase air density and with it the available wind energy. However, some issues associated with arctic climates cause production losses on wind farms. Icing conditions occur frequently, as high air humidity and freezing temperatures cause ice to build up on the blades, resulting in wind turbines operating suboptimally. One of the negative consequences of ice accretion is degradation of the blade's aerodynamics, in the form of a decrease in lift and an increase in drag. Also, the ice grows unevenly, which unbalances the blades and induces vibration. This reduces the expected life of some of the turbine components. If the ice accretion continues, the ice can reach a mass that endangers the wind turbine structure, and operation must be suspended in order to prevent mechanical failure. To evaluate the impact of ice on the profits of wind farms, it is important to understand how ice builds up and how much it can affect blade aerodynamics. In response, researchers in the wind energy field have attempted to simulate ice accretion on airfoils in refrigerated wind tunnels. Unfortunately, this is an expensive endeavor, and researchers' budgets are limited. However, ice accretion can be simulated more cost-effectively and with fewer limitations on airfoil size and air speed using numerical methods. Numerical simulation is an approach that can help researchers acquire knowledge in the field of wind energy more quickly. For years, the aviation industry has invested time and money developing computer codes to simulate ice accretion on aircraft wings. Nearly all these codes are restricted to use by aircraft developers, and so they are not accessible to researchers in the wind engineering field. Moreover, these codes have been developed to meet aeronautical industry specifications, which are different from those that must be met in the wind energy industry. Among these differences are the following: wind turbines operate at subsonic speeds; the cords and angles of attack of wind turbine blades are smaller than those of aircraft wings; and a wind turbine can operate with a larger ice mass on its blades than an aircraft can. So, it is important to provide wind energy researchers with tools specifically validated with the operations parameters of a wind turbine. The main goal of this work is to develop a methodology to simulate ice accretion in 2D using Fluent and Matlab, commercial software programs that are available at nearly all research institutions. In this study, we used Gambit, previously the companion tool of Fluent, for mesh generation, and which has now been replaced by ICEM. We decided to stay with Gambit, because we were already deeply involved with the meshing procedure for our simulation of ice accretion at the time Gambit was removed from the market. We validate the methodology with experimental data consisting of iced airfoil contours obtained in a refrigerated wind tunnel using the parameters of actual ice conditions recorded in northern Quebec. This methodology consists of four steps: airfoil meshing, droplet trajectory calculation, thermodynamic model application, and airfoil contour updating. The total simulation time is divided into several time steps, for each of which the four steps are performed until the total time has elapsed. The time step length depends on the icing conditions. (Abstract shortened by UMI.).

The STEP model: Characterizing simultaneous time effects on practice for flight simulator performance among middle-aged and older pilots.

PubMed

Kennedy, Quinn; Taylor, Joy; Noda, Art; Yesavage, Jerome; Lazzeroni, Laura C

2015-09-01

Understanding the possible effects of the number of practice sessions (practice) and time between practice sessions (interval) among middle-aged and older adults in real-world tasks has important implications for skill maintenance. Prior training and cognitive ability may impact practice and interval effects on real-world tasks. In this study, we took advantage of existing practice data from 5 simulated flights among 263 middle-aged and older pilots with varying levels of flight expertise (defined by U.S. Federal Aviation Administration proficiency ratings). We developed a new Simultaneous Time Effects on Practice (STEP) model: (a) to model the simultaneous effects of practice and interval on performance of the 5 flights, and (b) to examine the effects of selected covariates (i.e., age, flight expertise, and 3 composite measures of cognitive ability). The STEP model demonstrated consistent positive practice effects, negative interval effects, and predicted covariate effects. Age negatively moderated the beneficial effects of practice. Additionally, cognitive processing speed and intraindividual variability (IIV) in processing speed moderated the benefits of practice and/or the negative influence of interval for particular flight performance measures. Expertise did not interact with practice or interval. Results indicated that practice and interval effects occur in simulated flight tasks. However, processing speed and IIV may influence these effects, even among high-functioning adults. Results have implications for the design and assessment of training interventions targeted at middle-aged and older adults for complex real-world tasks. (c) 2015 APA, all rights reserved).

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.

A theoretical study on tunneling based biosensor having a redox-active monolayer using physics based simulation

NASA Astrophysics Data System (ADS)

Kim, Kyoung Yeon; Lee, Won Cheol; Yun, Jun Yeon; Lee, Youngeun; Choi, Seoungwook; Jin, Seonghoon; Park, Young June

2018-01-01

We developed a numerical simulator to model the operation of a tunneling based biosensor which has a redox-active monolayer. The simulator takes a realistic device structure as a simulation domain, and it employs the drift-diffusion equation for ion transport, the non-equilibrium Green's function formalism for electron tunneling, and the Ramo-Shockley theorem for accurate calculation of non-faradaic current. We also accounted for the buffer reaction and the immobilized peptide layer. For efficient transient simulation, the implicit time integration scheme is employed where the solution at each time step is obtained from the coupled Newton-Raphson method. As an application, we studied the operation of a recently fabricated reference-electrode free biosensor in various bias conditions and confirmed the effect of buffer reaction and the current flowing mechanism. Using the simulator, we also found a strategy to maximize the sensitivity of the tunneling based sensor.

Process Simulation of Aluminium Sheet Metal Deep Drawing at Elevated Temperatures

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

Winklhofer, Johannes; Trattnig, Gernot; Lind, Christoph

Lightweight design is essential for an economic and environmentally friendly vehicle. Aluminium sheet metal is well known for its ability to improve the strength to weight ratio of lightweight structures. One disadvantage of aluminium is that it is less formable than steel. Therefore complex part geometries can only be realized by expensive multi-step production processes. One method for overcoming this disadvantage is deep drawing at elevated temperatures. In this way the formability of aluminium sheet metal can be improved significantly, and the number of necessary production steps can thereby be reduced. This paper introduces deep drawing of aluminium sheet metalmore » at elevated temperatures, a corresponding simulation method, a characteristic process and its optimization. The temperature and strain rate dependent material properties of a 5xxx series alloy and their modelling are discussed. A three dimensional thermomechanically coupled finite element deep drawing simulation model and its validation are presented. Based on the validated simulation model an optimised process strategy regarding formability, time and cost is introduced.« less

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

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

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

2014-09-08

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

Modelling to very high strains

NASA Astrophysics Data System (ADS)

Bons, P. D.; Jessell, M. W.; Griera, A.; Evans, L. A.; Wilson, C. J. L.

2009-04-01

Ductile strains in shear zones often reach extreme values, resulting in typical structures, such as winged porphyroclasts and several types of shear bands. The numerical simulation of the development of such structures has so far been inhibited by the low maximum strains that numerical models can normally achieve. Typical numerical models collapse at shear strains in the order of one to three. We have implemented a number of new functionalities in the numerical platform "Elle" (Jessell et al. 2001), which significantly increases the amount of strain that can be achieved and simultaneously reduces boundary effects that become increasingly disturbing at higher strain. Constant remeshing, while maintaining the polygonal phase regions, is the first step to avoid collapse of the finite-element grid required by finite-element solvers, such as Basil (Houseman et al. 2008). The second step is to apply a grain-growth routine to the boundaries of polygons that represent phase regions. This way, the development of sharp angles is avoided. A second advantage is that phase regions may merge or become separated (boudinage). Such topological changes are normally not possible in finite element deformation codes. The third step is the use of wrapping vertical model boundaries, with which optimal and unchanging model boundaries are maintained for the application of stress or velocity boundary conditions. The fourth step is to shift the model by a random amount in the vertical direction every time step. This way, the fixed horizontal boundary conditions are applied to different material points within the model every time step. Disturbing boundary effects are thus averaged out over the whole model and not localised to e.g. top and bottom of the model. Reduction of boundary effects has the additional advantage that model can be smaller and, therefore, numerically more efficient. Owing to the combination of these existing and new functionalities it is now possible to simulate the development of very high-strain structures. Jessell, M.W., Bons, P.D., Evans, L., Barr, T., Stüwe, K. 2001. Elle: a micro-process approach to the simulation of microstructures. Computers & Geosciences 27, 17-30. Houseman, G., Barr, T., Evans, L. 2008. Basil: stress and deformation in a viscous material. In: P.D. Bons, D. Koehn & M.W.Jessell (Eds.) Microdynamics Simulation. Lecture Notes in Earth Sciences 106, Springer, Berlin, 405p.

Examining the validity of the ActivPAL monitor in measuring posture and ambulatory movement in children.

PubMed

Aminian, Saeideh; Hinckson, Erica A

2012-10-02

Decreasing sedentary activities that involve prolonged sitting may be an important strategy to reduce obesity and other physical and psychosocial health problems in children. The first step to understanding the effect of sedentary activities on children's health is to objectively assess these activities with a valid measurement tool. To examine the validity of the ActivPAL monitor in measuring sitting/lying, standing, and walking time, transition counts and step counts in children in a laboratory setting. Twenty five healthy elementary school children (age 9.9 ± 0.3 years; BMI 18.2 ± 1.9; mean ± SD) were randomly recruited across the Auckland region, New Zealand. Children were fitted with ActivPAL monitors and observed during simulated free-living activities involving sitting/lying, standing and walking, followed by treadmill and over-ground activities at various speeds (slow, normal, fast) against video observation (criterion measure). The ActivPAL sit-to-stand and stand-to-sit transition counts and steps were also compared with video data. The accuracy of step counts measured by the ActivPAL was also compared against the New Lifestyles NL-2000 and the Yamax Digi-Walker SW-200 pedometers. We observed a perfect correlation between the ActivPAL monitor in time spent sitting/lying, standing, and walking in simulated free-living activities with direct observation. Correlations between the ActivPAL and video observation in total numbers of sit-to-stand and stand-to-sit transitions were high (r = 0.99 ± 0.01). Unlike pedometers, the ActivPAL did not misclassify fidgeting as steps taken. Strong correlations (r = 0.88-1.00) between ActivPAL step counts and video observation in both treadmill and over-ground slow and normal walking were also observed. During treadmill and over-ground fast walking and running, the correlations were low (r = 0.21-0.46). The ActivPAL monitor is a valid measurement tool for assessing time spent sitting/lying, standing, and walking, sit-to-stand and stand-to-sit transition counts and step counts in slow and normal walking. The device did not measure accurately steps taken during treadmill and over-ground fast walking and running in children.

Evaluation of subgrid-scale turbulence models using a fully simulated turbulent flow

NASA Technical Reports Server (NTRS)

Clark, R. A.; Ferziger, J. H.; Reynolds, W. C.

1977-01-01

An exact turbulent flow field was calculated on a three-dimensional grid with 64 points on a side. The flow simulates grid-generated turbulence from wind tunnel experiments. In this simulation, the grid spacing is small enough to include essentially all of the viscous energy dissipation, and the box is large enough to contain the largest eddy in the flow. The method is limited to low-turbulence Reynolds numbers, in our case R sub lambda = 36.6. To complete the calculation using a reasonable amount of computer time with reasonable accuracy, a third-order time-integration scheme was developed which runs at about the same speed as a simple first-order scheme. It obtains this accuracy by saving the velocity field and its first-time derivative at each time step. Fourth-order accurate space-differencing is used.

State-plane trajectories used to observe and control the behavior of a voltage step-up dc-to-dc converter

NASA Technical Reports Server (NTRS)

Burns, W. W., III; Wilson, T. G.

1976-01-01

State-plane analysis techniques are employed to study the voltage step up energy storage dc-to-dc converter. Within this framework, an example converter operating under the influence of a constant on time and a constant frequency controller is examined. Qualitative insight gained through this approach is used to develop a conceptual free running control law for the voltage step up converter which can achieve steady state operation in one on/off cycle of control. Digital computer simulation data is presented to illustrate and verify the theoretical discussions presented.

Assessing the thermo-mechanical TaMeTirE model in offline vehicle simulation and driving simulator tests

NASA Astrophysics Data System (ADS)

Durand-Gasselin, Benoit; Dailliez, Thibault; Mössner-Beigel, Monika; Knorr, Stephanie; Rauh, Jochen

2010-12-01

This paper presents the experiences using Michelin's thermo-mechanical TaMeTirE tyre model for real-time handling applications in the field of advanced passenger car simulation. Passenger car handling simulations were performed using the tyre model in a full-vehicle real-time environment in order to assess TaMeTirE's level of consistency with real on-track handling behaviour. To achieve this goal, a first offline comparison with a state-of-the-art handling tyre model was carried out on three handling manoeuvres. Then, online real-time simulations of steering wheel steps and slaloms in straight line were run on Daimler's driving simulator by skilled and unskilled drivers. Two analytical tyre temperature effects and two inflation pressure effects were carried out in order to feel their impact on the handling behaviour of the vehicle. This paper underlines the realism of the handling simulation results performed with TaMeTirE, and shows the significant impact of a pressure or a temperature effect on the handling behaviour of a car.

Uncertainty based modeling of rainfall-runoff: Combined differential evolution adaptive Metropolis (DREAM) and K-means clustering

NASA Astrophysics Data System (ADS)

Zahmatkesh, Zahra; Karamouz, Mohammad; Nazif, Sara

2015-09-01

Simulation of rainfall-runoff process in urban areas is of great importance considering the consequences and damages of extreme runoff events and floods. The first issue in flood hazard analysis is rainfall simulation. Large scale climate signals have been proved to be effective in rainfall simulation and prediction. In this study, an integrated scheme is developed for rainfall-runoff modeling considering different sources of uncertainty. This scheme includes three main steps of rainfall forecasting, rainfall-runoff simulation and future runoff prediction. In the first step, data driven models are developed and used to forecast rainfall using large scale climate signals as rainfall predictors. Due to high effect of different sources of uncertainty on the output of hydrologic models, in the second step uncertainty associated with input data, model parameters and model structure is incorporated in rainfall-runoff modeling and simulation. Three rainfall-runoff simulation models are developed for consideration of model conceptual (structural) uncertainty in real time runoff forecasting. To analyze the uncertainty of the model structure, streamflows generated by alternative rainfall-runoff models are combined, through developing a weighting method based on K-means clustering. Model parameters and input uncertainty are investigated using an adaptive Markov Chain Monte Carlo method. Finally, calibrated rainfall-runoff models are driven using the forecasted rainfall to predict future runoff for the watershed. The proposed scheme is employed in the case study of the Bronx River watershed, New York City. Results of uncertainty analysis of rainfall-runoff modeling reveal that simultaneous estimation of model parameters and input uncertainty significantly changes the probability distribution of the model parameters. It is also observed that by combining the outputs of the hydrological models using the proposed clustering scheme, the accuracy of runoff simulation in the watershed is remarkably improved up to 50% in comparison to the simulations by the individual models. Results indicate that the developed methodology not only provides reliable tools for rainfall and runoff modeling, but also adequate time for incorporating required mitigation measures in dealing with potentially extreme runoff events and flood hazard. Results of this study can be used in identification of the main factors affecting flood hazard analysis.

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

NASA Astrophysics Data System (ADS)

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

2017-04-01

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

A cellular automata approach for modeling surface water runoff

NASA Astrophysics Data System (ADS)

Jozefik, Zoltan; Nanu Frechen, Tobias; Hinz, Christoph; Schmidt, Heiko

2015-04-01

This abstract reports the development and application of a two-dimensional cellular automata based model, which couples the dynamics of overland flow, infiltration processes and surface evolution through sediment transport. The natural hill slopes are represented by their topographic elevation and spatially varying soil properties infiltration rates and surface roughness coefficients. This model allows modeling of Hortonian overland flow and infiltration during complex rainfall events. An advantage of the cellular automata approach over the kinematic wave equations is that wet/dry interfaces that often appear with rainfall overland flows can be accurately captured and are not a source of numerical instabilities. An adaptive explicit time stepping scheme allows for rainfall events to be adequately resolved in time, while large time steps are taken during dry periods to provide for simulation run time efficiency. The time step is constrained by the CFL condition and mass conservation considerations. The spatial discretization is shown to be first-order accurate. For validation purposes, hydrographs for non-infiltrating and infiltrating plates are compared to the kinematic wave analytic solutions and data taken from literature [1,2]. Results show that our cellular automata model quantitatively accurately reproduces hydrograph patterns. However, recent works have showed that even through the hydrograph is satisfyingly reproduced, the flow field within the plot might be inaccurate [3]. For a more stringent validation, we compare steady state velocity, water flux, and water depth fields to rainfall simulation experiments conducted in Thies, Senegal [3]. Comparisons show that our model is able to accurately capture these flow properties. Currently, a sediment transport and deposition module is being implemented and tested. [1] M. Rousseau, O. Cerdan, O. Delestre, F. Dupros, F. James, S. Cordier. Overland flow modeling with the Shallow Water Equation using a well balanced numerical scheme: Adding efficiency or sum more complexity?. 2012. [2] Fritz R. Fiedler, J. A. Ramirez. A numerical method for simulating discontinuous shallow flow over an infiltrating surface. In. J. Numer. Mech. Fluids 200: 32: 219-240. [3] C. Mügler, O. Planchon, J. Patin, S. Weill, N. Silvera, P. Richard, E. Mouche. Comparison of Roughness models to simulate overland flow and tracer transport experiments under simulated rainfall at plot scale. Journal of Hydrology. 402 (2011) 25-40.

Finite-difference modeling with variable grid-size and adaptive time-step in porous media

NASA Astrophysics Data System (ADS)

Liu, Xinxin; Yin, Xingyao; Wu, Guochen

2014-04-01

Forward modeling of elastic wave propagation in porous media has great importance for understanding and interpreting the influences of rock properties on characteristics of seismic wavefield. However, the finite-difference forward-modeling method is usually implemented with global spatial grid-size and time-step; it consumes large amounts of computational cost when small-scaled oil/gas-bearing structures or large velocity-contrast exist underground. To overcome this handicap, combined with variable grid-size and time-step, this paper developed a staggered-grid finite-difference scheme for elastic wave modeling in porous media. Variable finite-difference coefficients and wavefield interpolation were used to realize the transition of wave propagation between regions of different grid-size. The accuracy and efficiency of the algorithm were shown by numerical examples. The proposed method is advanced with low computational cost in elastic wave simulation for heterogeneous oil/gas reservoirs.

A Kalman filter for a two-dimensional shallow-water model

NASA Technical Reports Server (NTRS)

Parrish, D. F.; Cohn, S. E.

1985-01-01

A two-dimensional Kalman filter is described for data assimilation for making weather forecasts. The filter is regarded as superior to the optimal interpolation method because the filter determines the forecast error covariance matrix exactly instead of using an approximation. A generalized time step is defined which includes expressions for one time step of the forecast model, the error covariance matrix, the gain matrix, and the evolution of the covariance matrix. Subsequent time steps are achieved by quantifying the forecast variables or employing a linear extrapolation from a current variable set, assuming the forecast dynamics are linear. Calculations for the evolution of the error covariance matrix are banded, i.e., are performed only with the elements significantly different from zero. Experimental results are provided from an application of the filter to a shallow-water simulation covering a 6000 x 6000 km grid.

Optimal variable-grid finite-difference modeling for porous media

NASA Astrophysics Data System (ADS)

Liu, Xinxin; Yin, Xingyao; Li, Haishan

2014-12-01

Numerical modeling of poroelastic waves by the finite-difference (FD) method is more expensive than that of acoustic or elastic waves. To improve the accuracy and computational efficiency of seismic modeling, variable-grid FD methods have been developed. In this paper, we derived optimal staggered-grid finite difference schemes with variable grid-spacing and time-step for seismic modeling in porous media. FD operators with small grid-spacing and time-step are adopted for low-velocity or small-scale geological bodies, while FD operators with big grid-spacing and time-step are adopted for high-velocity or large-scale regions. The dispersion relations of FD schemes were derived based on the plane wave theory, then the FD coefficients were obtained using the Taylor expansion. Dispersion analysis and modeling results demonstrated that the proposed method has higher accuracy with lower computational cost for poroelastic wave simulation in heterogeneous reservoirs.

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

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

The rationale for combining an online audiovisual curriculum with simulation to better educate general surgery trainees.

PubMed

AlJamal, Yazan N; Ali, Shahzad M; Ruparel, Raaj K; Brahmbhatt, Rushin D; Yadav, Siddhant; Farley, David R

2014-09-01

Surgery interns' training has historically been weighted toward patient care, operative observation, and sleeping when possible. With more protected free time and less clinical time, real educational hours for trainees in 2013 are precious. We created a 20-session (3 hours each) simulation curriculum (with pre- and post-tests) and a 24/7 online audiovisual (AV) curriculum for surgery interns. Friday morning simulation sessions emphasize operative skills and judgment. AV clips (using operating room, whiteboard, and simulation center videos) take learners through 20 different general surgery operations with follow-up quizzes. We report our early experience with this novel setup. Thirty-two surgical interns (2012-2013) attended simulation sessions on 20 separate subjects (hernia, breast, hepatobiliary, endocrine, etc). Post-test scores improved (P < .05) and trainees enjoyed using surgical skills for 3 hours each Friday morning (mean, >4.5; Likert scale, 1-5). The AV curriculum feedback is similar (mean, >4.3) and usage is available 24/7 preparing learners for both operating room and simulation sessions. Most simulation sessions utilize low-fidelity models to keep costs <$50 per session. Scores on our semiannual Surgical Olympics (mean score of 49.6 in July vs 82.9 in January; P < .05) improved significantly, suggesting that interns are improving their surgical skills and knowledge. Residents enjoy and learn from the step-by-step, in-house, AV curriculum and both appreciate and thrive on the 'hands-on' simulation sessions mimicking operations they see in real operating rooms. The cost of these programs is not prohibitive and the programs offer simulated repetitions for duty-hour-regulated trainees. Copyright © 2014 Mosby, Inc. All rights reserved.

Electric Power Distribution System Model Simplification Using Segment Substitution

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

Reiman, Andrew P.; McDermott, Thomas E.; Akcakaya, Murat

Quasi-static time-series (QSTS) simulation is used to simulate the behavior of distribution systems over long periods of time (typically hours to years). The technique involves repeatedly solving the load-flow problem for a distribution system model and is useful for distributed energy resource (DER) planning. When a QSTS simulation has a small time step and a long duration, the computational burden of the simulation can be a barrier to integration into utility workflows. One way to relieve the computational burden is to simplify the system model. The segment substitution method of simplifying distribution system models introduced in this paper offers modelmore » bus reduction of up to 98% with a simplification error as low as 0.2% (0.002 pu voltage). In contrast to existing methods of distribution system model simplification, which rely on topological inspection and linearization, the segment substitution method uses black-box segment data and an assumed simplified topology.« less

Reduction of Simulation Times for High-Q Structures using the Resonance Equation

DOE PAGES

Hall, Thomas Wesley; Bandaru, Prabhakar R.; Rees, Daniel Earl

2015-11-17

Simulating steady state performance of high quality factor (Q) resonant RF structures is computationally difficult for structures with sizes on the order of more than a few wavelengths because of the long times (on the order of ~ 0.1 ms) required to achieve steady state in comparison with maximum time step that can be used in the simulation (typically, on the order of ~ 1 ps). This paper presents analytical and computational approaches that can be used to accelerate the simulation of the steady state performance of such structures. The basis of the proposed approach is the utilization of amore » larger amplitude signal at the beginning to achieve steady state earlier relative to the nominal input signal. Finally, the methodology for finding the necessary input signal is then discussed in detail, and the validity of the approach is evaluated.« less

Computer simulations and real-time control of ELT AO systems using graphical processing units

NASA Astrophysics Data System (ADS)

Wang, Lianqi; Ellerbroek, Brent

2012-07-01

The adaptive optics (AO) simulations at the Thirty Meter Telescope (TMT) have been carried out using the efficient, C based multi-threaded adaptive optics simulator (MAOS, http://github.com/lianqiw/maos). By porting time-critical parts of MAOS to graphical processing units (GPU) using NVIDIA CUDA technology, we achieved a 10 fold speed up for each GTX 580 GPU used compared to a modern quad core CPU. Each time step of full scale end to end simulation for the TMT narrow field infrared AO system (NFIRAOS) takes only 0.11 second in a desktop with two GTX 580s. We also demonstrate that the TMT minimum variance reconstructor can be assembled in matrix vector multiply (MVM) format in 8 seconds with 8 GTX 580 GPUs, meeting the TMT requirement for updating the reconstructor. Analysis show that it is also possible to apply the MVM using 8 GTX 580s within the required latency.

Bias and inference from misspecified mixed-effect models in stepped wedge trial analysis.

PubMed

Thompson, Jennifer A; Fielding, Katherine L; Davey, Calum; Aiken, Alexander M; Hargreaves, James R; Hayes, Richard J

2017-10-15

Many stepped wedge trials (SWTs) are analysed by using a mixed-effect model with a random intercept and fixed effects for the intervention and time periods (referred to here as the standard model). However, it is not known whether this model is robust to misspecification. We simulated SWTs with three groups of clusters and two time periods; one group received the intervention during the first period and two groups in the second period. We simulated period and intervention effects that were either common-to-all or varied-between clusters. Data were analysed with the standard model or with additional random effects for period effect or intervention effect. In a second simulation study, we explored the weight given to within-cluster comparisons by simulating a larger intervention effect in the group of the trial that experienced both the control and intervention conditions and applying the three analysis models described previously. Across 500 simulations, we computed bias and confidence interval coverage of the estimated intervention effect. We found up to 50% bias in intervention effect estimates when period or intervention effects varied between clusters and were treated as fixed effects in the analysis. All misspecified models showed undercoverage of 95% confidence intervals, particularly the standard model. A large weight was given to within-cluster comparisons in the standard model. In the SWTs simulated here, mixed-effect models were highly sensitive to departures from the model assumptions, which can be explained by the high dependence on within-cluster comparisons. Trialists should consider including a random effect for time period in their SWT analysis model. © 2017 The Authors. Statistics in Medicine published by John Wiley & Sons Ltd. © 2017 The Authors. Statistics in Medicine published by John Wiley & Sons Ltd.

Bias and inference from misspecified mixed‐effect models in stepped wedge trial analysis

PubMed Central

Fielding, Katherine L.; Davey, Calum; Aiken, Alexander M.; Hargreaves, James R.; Hayes, Richard J.

2017-01-01

Many stepped wedge trials (SWTs) are analysed by using a mixed‐effect model with a random intercept and fixed effects for the intervention and time periods (referred to here as the standard model). However, it is not known whether this model is robust to misspecification. We simulated SWTs with three groups of clusters and two time periods; one group received the intervention during the first period and two groups in the second period. We simulated period and intervention effects that were either common‐to‐all or varied‐between clusters. Data were analysed with the standard model or with additional random effects for period effect or intervention effect. In a second simulation study, we explored the weight given to within‐cluster comparisons by simulating a larger intervention effect in the group of the trial that experienced both the control and intervention conditions and applying the three analysis models described previously. Across 500 simulations, we computed bias and confidence interval coverage of the estimated intervention effect. We found up to 50% bias in intervention effect estimates when period or intervention effects varied between clusters and were treated as fixed effects in the analysis. All misspecified models showed undercoverage of 95% confidence intervals, particularly the standard model. A large weight was given to within‐cluster comparisons in the standard model. In the SWTs simulated here, mixed‐effect models were highly sensitive to departures from the model assumptions, which can be explained by the high dependence on within‐cluster comparisons. Trialists should consider including a random effect for time period in their SWT analysis model. © 2017 The Authors. Statistics in Medicine published by John Wiley & Sons Ltd. PMID:28556355

Intercomparison of Streamflow Simulations between WRF-Hydro and Hydrology Laboratory-Research Distributed Hydrologic Model Frameworks

NASA Astrophysics Data System (ADS)

KIM, J.; Smith, M. B.; Koren, V.; Salas, F.; Cui, Z.; Johnson, D.

2017-12-01

The National Oceanic and Atmospheric Administration (NOAA)-National Weather Service (NWS) developed the Hydrology Laboratory-Research Distributed Hydrologic Model (HL-RDHM) framework as an initial step towards spatially distributed modeling at River Forecast Centers (RFCs). Recently, the NOAA/NWS worked with the National Center for Atmospheric Research (NCAR) to implement the National Water Model (NWM) for nationally-consistent water resources prediction. The NWM is based on the WRF-Hydro framework and is run at a 1km spatial resolution and 1-hour time step over the contiguous United States (CONUS) and contributing areas in Canada and Mexico. In this study, we compare streamflow simulations from HL-RDHM and WRF-Hydro to observations from 279 USGS stations. For streamflow simulations, HL-RDHM is run on 4km grids with the temporal resolution of 1 hour for a 5-year period (Water Years 2008-2012), using a priori parameters provided by NOAA-NWS. The WRF-Hydro streamflow simulations for the same time period are extracted from NCAR's 23 retrospective run of the NWM (version 1.0) over CONUS based on 1km grids. We choose 279 USGS stations which are relatively less affected by dams or reservoirs, in the domains of six different RFCs. We use the daily average values of simulations and observations for the convenience of comparison. The main purpose of this research is to evaluate how HL-RDHM and WRF-Hydro perform at USGS gauge stations. We compare daily time-series of observations and both simulations, and calculate the error values using a variety of error functions. Using these plots and error values, we evaluate the performances of HL-RDHM and WRF-Hydro models. Our results show a mix of model performance across geographic regions.

Event- and Time-Driven Techniques Using Parallel CPU-GPU Co-processing for Spiking Neural Networks

PubMed Central

Naveros, Francisco; Garrido, Jesus A.; Carrillo, Richard R.; Ros, Eduardo; Luque, Niceto R.

2017-01-01

Modeling and simulating the neural structures which make up our central neural system is instrumental for deciphering the computational neural cues beneath. Higher levels of biological plausibility usually impose higher levels of complexity in mathematical modeling, from neural to behavioral levels. This paper focuses on overcoming the simulation problems (accuracy and performance) derived from using higher levels of mathematical complexity at a neural level. This study proposes different techniques for simulating neural models that hold incremental levels of mathematical complexity: leaky integrate-and-fire (LIF), adaptive exponential integrate-and-fire (AdEx), and Hodgkin-Huxley (HH) neural models (ranged from low to high neural complexity). The studied techniques are classified into two main families depending on how the neural-model dynamic evaluation is computed: the event-driven or the time-driven families. Whilst event-driven techniques pre-compile and store the neural dynamics within look-up tables, time-driven techniques compute the neural dynamics iteratively during the simulation time. We propose two modifications for the event-driven family: a look-up table recombination to better cope with the incremental neural complexity together with a better handling of the synchronous input activity. Regarding the time-driven family, we propose a modification in computing the neural dynamics: the bi-fixed-step integration method. This method automatically adjusts the simulation step size to better cope with the stiffness of the neural model dynamics running in CPU platforms. One version of this method is also implemented for hybrid CPU-GPU platforms. Finally, we analyze how the performance and accuracy of these modifications evolve with increasing levels of neural complexity. We also demonstrate how the proposed modifications which constitute the main contribution of this study systematically outperform the traditional event- and time-driven techniques under increasing levels of neural complexity. PMID:28223930

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.

The SCEC TeraShake Earthquake Simulation

NASA Astrophysics Data System (ADS)

Minster, J.; Olsen, K. B.; Moore, R.; Day, S.; Maechling, P.; Jordan, T.; Faerman, M.; Cui, Y.; Ely, G.; Hu, Y.; Shkoller, B.; Marcinkovich, C.; Bielak, J.; Okaya, D.; Archuleta, R.; Wilkins-Diehr, N.; Cutchin, S.; Chourasia, A.; Kremenek, G.; Jagatheesan, A.; Brieger, L.; Majundar, A.; Chukkapalli, G.; Xin, Q.; Moore, R.; Banister, B.; Thorp, D.; Kovatch, P.; Diegel, L.; Sherwin, T.; Jordan, C.; Thiebaux, M.; Lopez, J.

2004-12-01

The southern portion of the San Andreas fault, between Cajon Creek and Bombay Beach has not seen a major event since 1690, and has therefore accumulated a slip deficit of 5-6 m. The potential for this portion of the fault to rupture in a single M7.7 event is a major component of seismic hazard in southern California and northern Mexico. TeraShake is a large-scale finite-difference (fourth-order) simulation of such an event based on Olsen's Anelastic Wave Propagation Model (AWM) code, and conducted in the context of the Southern California Earthquake Center Community Modeling Environment (CME). The fault geometry is taken from the 2002 USGS National Hazard Maps. The kinematic slip function is transported and scaled from published inversions for the 2002 Denali (M7.9) earthquake. The three-dimensional crustal structure is the SCEC Community Velocity model. The 600km x 300km x 80km simulation domain extends from the Ventura Basin and Tehachapi region to the north and to Mexicali and Tijuana to the south. It includes all major population centers in southern California, and is modeled at 200m resolution using a rectangular, 1.8 giganode, 3000 x 1500 x 400 mesh. The simulated duration is 200 seconds, with a temporal resolution of 0.01seconds, maximum frequency of 0.5Hz, for a total of 20,000 time steps. The simulation is planned to run at the San Diego Supercomputer Center (SDSC) on 240 processors of the IBM Power4, DataStar machine. Validation runs conducted at one sixteenth (4D) resolution have shown that this is the optimal configuration in the trade-off between computational and I/O demands. The full run will consume about 18,000 CPU.hours. Each time step produces a 21.6GByte mesh snapshot of the entire ground motion velocity vectors. A 4D wavefield containing 2,000 time steps, amounting to 43 Tbytes of data, will be stored at SDSC. Surface data will be archived for every time step for synthetic seismogram engineering analysis, totaling 1 Tbyte. The data will be registered with the SCEC Digital Library supported by the SDSC Storage Resource Broker (SRB). Data collections will be annotated with simulation metadata, which will allow data discovery operations on metadata-based queries. The binary output will be described using HDF5 headers. Each file will be fingerprinted with MD5 checksums to preserve and validate data integrity. Data access, management and data product derivation will be provided through a set of SRB APIs, including java, C, web service and data grid workflow interfaces. High resolution visualizations of the wave propagation phenomena will be produced under diverse camera views. The surface data will be analyzed online by remote web clients plotting synthetic seismograms. Data mining operations, spectral analysis and data subsetting are planned as future work. The TeraShake simulation project has provided some insights about the cyberinfrastructure needed to advance computational geoscience, which we will discuss.

High-order finite difference formulations for the incompressible Navier-Stokes equations on the CM-5

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

Tafti, D.

1995-12-01

The paper describes the features and implementation of a general purpose high-order accurate finite difference computer program for direct and large-eddy simulations of turbulence on the CM-5 in the data parallel mode. Benchmarking studies for a direct simulation of turbulent channel flow are discussed. Performance of up to 8.8 GFLOPS is obtained for the high-order formulations on 512 processing nodes of the CM-5. The execution time for a simulation with 24 million nodes in a domain with two periodic directions is in the range of 0.2 {mu}secs/time-step/degree of freedom on 512 processing nodes of the CM-5.

Minimum-Time Consensus-Based Approach for Power System Applications

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

Yang, Tao; Wu, Di; Sun, Yannan

2016-02-01

This paper presents minimum-time consensus based distributed algorithms for power system applications, such as load shedding and economic dispatch. The proposed algorithms are capable of solving these problems in a minimum number of time steps instead of asymptotically as in most of existing studies. Moreover, these algorithms are applicable to both undirected and directed communication networks. Simulation results are used to validate the proposed algorithms.

Combination of the pair density approximation and the Takahashi–Imada approximation for path integral Monte Carlo simulations

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

Zillich, Robert E., E-mail: robert.zillich@jku.at

2015-11-15

We construct an accurate imaginary time propagator for path integral Monte Carlo simulations for heterogeneous systems consisting of a mixture of atoms and molecules. We combine the pair density approximation, which is highly accurate but feasible only for the isotropic interactions between atoms, with the Takahashi–Imada approximation for general interactions. We present finite temperature simulations results for energy and structure of molecules–helium clusters X{sup 4}He{sub 20} (X=HCCH and LiH) which show a marked improvement over the Trotter approximation which has a 2nd-order time step bias. We show that the 4th-order corrections of the Takahashi–Imada approximation can also be applied perturbativelymore » to a 2nd-order simulation.« less

Numerical simulation of the nonlinear response of composite plates under combined thermal and acoustic loading

NASA Technical Reports Server (NTRS)

Mei, Chuh; Moorthy, Jayashree

1995-01-01

A time-domain study of the random response of a laminated plate subjected to combined acoustic and thermal loads is carried out. The features of this problem also include given uniform static inplane forces. The formulation takes into consideration a possible initial imperfection in the flatness of the plate. High decibel sound pressure levels along with high thermal gradients across thickness drive the plate response into nonlinear regimes. This calls for the analysis to use von Karman large deflection strain-displacement relationships. A finite element model that combines the von Karman strains with the first-order shear deformation plate theory is developed. The development of the analytical model can accommodate an anisotropic composite laminate built up of uniformly thick layers of orthotropic, linearly elastic laminae. The global system of finite element equations is then reduced to a modal system of equations. Numerical simulation using a single-step algorithm in the time-domain is then carried out to solve for the modal coordinates. Nonlinear algebraic equations within each time-step are solved by the Newton-Raphson method. The random gaussian filtered white noise load is generated using Monte Carlo simulation. The acoustic pressure distribution over the plate is capable of accounting for a grazing incidence wavefront. Numerical results are presented to study a variety of cases.

Unsteady Aerodynamic Simulations of a Finned Projectile at a Supersonic Speed With Jet Interaction

DTIC Science & Technology

2014-06-01

20 4.4 Transient Effects During the Jet Event and Time-Accuracy of...35 Figure 27. Transient effects of jet maneuver event for the no initial angular...rate case. ................36 Figure 28. Effect of time step on the coupled solution for the initial low roll rate case: (a) roll rate, (b) roll angle

Application of an Integrated Methodology for Propulsion and Airframe Control Design to a STOVL Aircraft

NASA Technical Reports Server (NTRS)

Garg, Sanjay; Mattern, Duane

1994-01-01

An advanced methodology for integrated flight propulsion control (IFPC) design for future aircraft, which will use propulsion system generated forces and moments for enhanced maneuver capabilities, is briefly described. This methodology has the potential to address in a systematic manner the coupling between the airframe and the propulsion subsystems typical of such enhanced maneuverability aircraft. Application of the methodology to a short take-off vertical landing (STOVL) aircraft in the landing approach to hover transition flight phase is presented with brief description of the various steps in the IFPC design methodology. The details of the individual steps have been described in previous publications and the objective of this paper is to focus on how the components of the control system designed at each step integrate into the overall IFPC system. The full nonlinear IFPC system was evaluated extensively in nonreal-time simulations as well as piloted simulations. Results from the nonreal-time evaluations are presented in this paper. Lessons learned from this application study are summarized in terms of areas of potential improvements in the STOVL IFPC design as well as identification of technology development areas to enhance the applicability of the proposed design methodology.

Influence of Time-Series Normalization, Number of Nodes, Connectivity and Graph Measure Selection on Seizure-Onset Zone Localization from Intracranial EEG.

PubMed

van Mierlo, Pieter; Lie, Octavian; Staljanssens, Willeke; Coito, Ana; Vulliémoz, Serge

2018-04-26

We investigated the influence of processing steps in the estimation of multivariate directed functional connectivity during seizures recorded with intracranial EEG (iEEG) on seizure-onset zone (SOZ) localization. We studied the effect of (i) the number of nodes, (ii) time-series normalization, (iii) the choice of multivariate time-varying connectivity measure: Adaptive Directed Transfer Function (ADTF) or Adaptive Partial Directed Coherence (APDC) and (iv) graph theory measure: outdegree or shortest path length. First, simulations were performed to quantify the influence of the various processing steps on the accuracy to localize the SOZ. Afterwards, the SOZ was estimated from a 113-electrodes iEEG seizure recording and compared with the resection that rendered the patient seizure-free. The simulations revealed that ADTF is preferred over APDC to localize the SOZ from ictal iEEG recordings. Normalizing the time series before analysis resulted in an increase of 25-35% of correctly localized SOZ, while adding more nodes to the connectivity analysis led to a moderate decrease of 10%, when comparing 128 with 32 input nodes. The real-seizure connectivity estimates localized the SOZ inside the resection area using the ADTF coupled to outdegree or shortest path length. Our study showed that normalizing the time-series is an important pre-processing step, while adding nodes to the analysis did only marginally affect the SOZ localization. The study shows that directed multivariate Granger-based connectivity analysis is feasible with many input nodes (> 100) and that normalization of the time-series before connectivity analysis is preferred.

CFD simulation of mechanical draft tube mixing in anaerobic digester tanks.

PubMed

Meroney, Robert N; Colorado, P E

2009-03-01

Computational Fluid Dynamics (CFD) was used to simulate the mixing characteristics of four different circular anaerobic digester tanks (diameters of 13.7, 21.3, 30.5, and 33.5m) equipped with single and multiple draft impeller tube mixers. Rates of mixing of step and slug injection of tracers were calculated from which digester volume turnover time (DVTT), mixture diffusion time (MDT), and hydraulic retention time (HRT) could be calculated. Washout characteristics were compared to analytic formulae to estimate any presence of partial mixing, dead volume, short-circuiting, or piston flow. CFD satisfactorily predicted performance of both model and full-scale circular tank configurations.

Full-Process Computer Model of Magnetron Sputter, Part I: Test Existing State-of-Art Components

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

Walton, C C; Gilmer, G H; Wemhoff, A P

2007-09-26

This work is part of a larger project to develop a modeling capability for magnetron sputter deposition. The process is divided into four steps: plasma transport, target sputter, neutral gas and sputtered atom transport, and film growth, shown schematically in Fig. 1. Each of these is simulated separately in this Part 1 of the project, which is jointly funded between CMLS and Engineering. The Engineering portion is the plasma modeling, in step 1. The plasma modeling was performed using the Object-Oriented Particle-In-Cell code (OOPIC) from UC Berkeley [1]. Figure 2 shows the electron density in the simulated region, using magneticmore » field strength input from experiments by Bohlmark [2], where a scale of 1% is used. Figures 3 and 4 depict the magnetic field components that were generated using two-dimensional linear interpolation of Bohlmark's experimental data. The goal of the overall modeling tool is to understand, and later predict, relationships between parameters of film deposition we can change (such as gas pressure, gun voltage, and target-substrate distance) and key properties of the results (such as film stress, density, and stoichiometry.) The simulation must use existing codes, either open-source or low-cost, not develop new codes. In part 1 (FY07) we identified and tested the best available code for each process step, then determined if it can cover the size and time scales we need in reasonable computation times. We also had to determine if the process steps are sufficiently decoupled that they can be treated separately, and identify any research-level issues preventing practical use of these codes. Part 2 will consider whether the codes can be (or need to be) made to talk to each other and integrated into a whole.« less

Computational simulation of the creep-rupture process in filamentary composite materials

NASA Technical Reports Server (NTRS)

Slattery, Kerry T.; Hackett, Robert M.

1991-01-01

A computational simulation of the internal damage accumulation which causes the creep-rupture phenomenon in filamentary composite materials is developed. The creep-rupture process involves complex interactions between several damage mechanisms. A statistically-based computational simulation using a time-differencing approach is employed to model these progressive interactions. The finite element method is used to calculate the internal stresses. The fibers are modeled as a series of bar elements which are connected transversely by matrix elements. Flaws are distributed randomly throughout the elements in the model. Load is applied, and the properties of the individual elements are updated at the end of each time step as a function of the stress history. The simulation is continued until failure occurs. Several cases, with different initial flaw dispersions, are run to establish a statistical distribution of the time-to-failure. The calculations are performed on a supercomputer. The simulation results compare favorably with the results of creep-rupture experiments conducted at the Lawrence Livermore National Laboratory.

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.

Quantitative modeling of the molecular steps underlying shut-off of rhodopsin activity in rod phototransduction

PubMed Central

Kraft, Timothy W.

2016-01-01

Purpose To examine the predictions of alternative models for the stochastic shut-off of activated rhodopsin (R*) and their implications for the interpretation of experimentally recorded single-photon responses (SPRs) in mammalian rods. Theory We analyze the transitions that an activated R* molecule undergoes as a result of successive phosphorylation steps and arrestin binding. We consider certain simplifying cases for the relative magnitudes of the reaction rate constants and derive the probability distributions for the time to arrestin binding. In addition to the conventional model in which R* catalytic activity declines in a graded manner with successive phosphorylations, we analyze two cases in which the activity is assumed to occur not via multiple small steps upon each phosphorylation but via a single large step. We refer to these latter two cases as the binary R* shut-off and three-state R* shut-off models. Methods We simulate R*’s stochastic reactions numerically for the three models. In the simplifying cases for the ratio of rate constants in the binary and three-state models, we show that the probability distribution of the time to arrestin binding is accurately predicted. To simulate SPRs, we then integrate the differential equations for the downstream reactions using a standard model of the rod outer segment that includes longitudinal diffusion of cGMP and Ca2+. Results Our simulations of SPRs in the conventional model of graded shut-off of R* conform closely to the simulations in a recent study. However, the gain factor required to account for the observed mean SPR amplitude is higher than can be accounted for from biochemical experiments. In addition, a substantial minority of the simulated SPRs exhibit features that have not been reported in published experiments. Our simulations of SPRs using the model of binary R* shut-off appear to conform closely to experimental results for wild type (WT) mouse rods, and the required gain factor conforms to biochemical expectations. However, for the arrestin knockout (Arr−/−) phenotype, the predictions deviated from experimental findings and led us to invoke a low-activity state that R* enters before arrestin binding. Our simulations of this three-state R* shut-off model are very similar to those of the binary model in the WT case but are preferred because they appear to accurately predict the mean SPRs for four mutant phenotypes, Arr+/−, Arr−/−, GRK1+/−, and GRK1−/−, in addition to the WT phenotype. When we additionally treated the formation and shut-off of activated phosphodiesterase (E*) as stochastic, the simulated SPRs appeared even more similar to real SPRs, and there was very little change in the ensemble mean and standard deviation or in the amplitude distribution. Conclusions We conclude that the conventional model of graded reduction in R* activity through successive phosphorylation steps appears to be inconsistent with experimental results. Instead, we find that two variants of a model in which R* activity initially remains high and then declines abruptly after several phosphorylation steps appears capable of providing a better description of experimentally measured SPRs. PMID:27375353

Modeling of optical mirror and electromechanical behavior

NASA Astrophysics Data System (ADS)

Wang, Fang; Lu, Chao; Liu, Zishun; Liu, Ai Q.; Zhang, Xu M.

2001-10-01

This paper presents finite element (FE) simulation and theoretical analysis of novel MEMS fiber-optical switches actuated by electrostatic attraction. FE simulation for the switches under static and dynamic loading are first carried out to reveal the mechanical characteristics of the minimum or critical switching voltages, the natural frequencies, mode shapes and response under different levels of electrostatic attraction load. To validate the FE simulation results, a theoretical (or analytical) model is then developed for one specific switch, i.e., Plate_40_104. Good agreement is found between the FE simulation and the analytical results. From both FE simulation and theoretical analysis, the critical switching voltage for Plate_40_104 is derived to be 238 V for the switching angel of 12 degree(s). The critical switching on and off times are 431 microsecond(s) and 67 microsecond(s) , respectively. The present study not only develops good FE and analytical models, but also demonstrates step by step a method to simplify a real optical switch structure with reference to the FE simulation results for analytical purpose. With the FE and analytical models, it is easy to obtain any information about the mechanical behaviors of the optical switches, which are helpful in yielding optimized design.

Mastoidectomy performance assessment of virtual simulation training using final-product analysis.

PubMed

Andersen, Steven A W; Cayé-Thomasen, Per; Sørensen, Mads S

2015-02-01

The future development of integrated automatic assessment in temporal bone virtual surgical simulators calls for validation against currently established assessment tools. This study aimed to explore the relationship between mastoidectomy final-product performance assessment in virtual simulation and traditional dissection training. Prospective trial with blinding. A total of 34 novice residents performed a mastoidectomy on the Visible Ear Simulator and on a cadaveric temporal bone. Two blinded senior otologists assessed the final-product performance using a modified Welling scale. The simulator gathered basic metrics on time, steps, and volumes in relation to the on-screen tutorial and collisions with vital structures. Substantial inter-rater reliability (kappa = 0.77) for virtual simulation and moderate inter-rater reliability (kappa = 0.59) for dissection final-product assessment was found. The simulation and dissection performance scores had significant correlation (P = .014). None of the basic simulator metrics correlated significantly with the final-product score except for number of steps completed in the simulator. A modified version of a validated final-product performance assessment tool can be used to assess mastoidectomy on virtual temporal bones. Performance assessment of virtual mastoidectomy could potentially save the use of cadaveric temporal bones for more advanced training when a basic level of competency in simulation has been achieved. NA. © 2014 The American Laryngological, Rhinological and Otological Society, Inc.

Simulations of precipitation using the Community Earth System Model (CESM): Sensitivity to microphysics time step

NASA Astrophysics Data System (ADS)

Murthi, A.; Menon, S.; Sednev, I.

2011-12-01

An inherent difficulty in the ability of global climate models to accurately simulate precipitation lies in the use of a large time step, Δt (usually 30 minutes), to solve the governing equations. Since microphysical processes are characterized by small time scales compared to Δt, finite difference approximations used to advance microphysics equations suffer from numerical instability and large time truncation errors. With this in mind, the sensitivity of precipitation simulated by the atmospheric component of CESM, namely the Community Atmosphere Model (CAM 5.1), to the microphysics time step (τ) is investigated. Model integrations are carried out for a period of five years with a spin up time of about six months for a horizontal resolution of 2.5 × 1.9 degrees and 30 levels in the vertical, with Δt = 1800 s. The control simulation with τ = 900 s is compared with one using τ = 300 s for accumulated precipitation and radi- ation budgets at the surface and top of the atmosphere (TOA), while keeping Δt fixed. Our choice of τ = 300 s is motivated by previous work on warm rain processes wherein it was shown that a value of τ around 300 s was necessary, but not sufficient, to ensure positive definiteness and numerical stability of the explicit time integration scheme used to integrate the microphysical equations. However, since the entire suite of microphysical processes are represented in our case, we suspect that this might impose additional restrictions on τ. The τ = 300 s case produces differences in large-scale accumulated rainfall from the τ = 900 s case by as large as 200 mm, over certain regions of the globe. The spatial patterns of total accumulated precipitation using τ = 300 s are in closer agreement with satellite observed precipitation, when compared to the τ = 900 s case. Differences are also seen in the radiation budget with the τ = 300 (900) s cases producing surpluses that range between 1-3 W/m2 at both the TOA and surface in the global means. In order to gain some insight into the possible causes of the observed differences, future work would involve performing additional sensitivity tests using the single column model version of CAM 5.1 to gauge the effect of τ on calculations of source terms and mixing ratios used to calculate precipitation in the budget equations.

Two-step rapid sulfur capture. Final report

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

NONE

1994-04-01

The primary goal of this program was to test the technical and economic feasibility of a novel dry sorbent injection process called the Two-Step Rapid Sulfur Capture process for several advanced coal utilization systems. The Two-Step Rapid Sulfur Capture process consists of limestone activation in a high temperature auxiliary burner for short times followed by sorbent quenching in a lower temperature sulfur containing coal combustion gas. The Two-Step Rapid Sulfur Capture process is based on the Non-Equilibrium Sulfur Capture process developed by the Energy Technology Office of Textron Defense Systems (ETO/TDS). Based on the Non-Equilibrium Sulfur Capture studies the rangemore » of conditions for optimum sorbent activation were thought to be: activation temperature > 2,200 K for activation times in the range of 10--30 ms. Therefore, the aim of the Two-Step process is to create a very active sorbent (under conditions similar to the bomb reactor) and complete the sulfur reaction under thermodynamically favorable conditions. A flow facility was designed and assembled to simulate the temperature, time, stoichiometry, and sulfur gas concentration prevalent in the advanced coal utilization systems such as gasifiers, fluidized bed combustors, mixed-metal oxide desulfurization systems, diesel engines, and gas turbines.« less

Kinetics of transient electroluminescence in organic light emitting diodes

NASA Astrophysics Data System (ADS)

Shukla, Manju; Kumar, Pankaj; Chand, Suresh; Brahme, Nameeta; Kher, R. S.; Khokhar, M. S. K.

2008-08-01

Mathematical simulation on the rise and decay kinetics of transient electroluminescence (EL) in organic light emitting diodes (OLEDs) is presented. The transient EL is studied with respect to a step voltage pulse. While rising, for lower values of time, the EL intensity shows a quadratic dependence on (t - tdel), where tdel is the time delay observed in the onset of EL, and finally attains saturation at a sufficiently large time. When the applied voltage is switched off, the initial EL decay shows an exponential dependence on (t - tdec), where tdec is the time when the voltage is switched off. The simulated results are compared with the transient EL performance of a bilayer OLED based on small molecular bis(2-methyl 8-hydroxyquinoline)(triphenyl siloxy) aluminium (SAlq). Transient EL studies have been carried out at different voltage pulse amplitudes. The simulated results show good agreement with experimental data. Using these simulated results the lifetime of the excitons in SAlq has also been calculated.

Improvements of the particle-in-cell code EUTERPE for petascaling machines

NASA Astrophysics Data System (ADS)

Sáez, Xavier; Soba, Alejandro; Sánchez, Edilberto; Kleiber, Ralf; Castejón, Francisco; Cela, José M.

2011-09-01

In the present work we report some performance measures and computational improvements recently carried out using the gyrokinetic code EUTERPE (Jost, 2000 [1] and Jost et al., 1999 [2]), which is based on the general particle-in-cell (PIC) method. The scalability of the code has been studied for up to sixty thousand processing elements and some steps towards a complete hybridization of the code were made. As a numerical example, non-linear simulations of Ion Temperature Gradient (ITG) instabilities have been carried out in screw-pinch geometry and the results are compared with earlier works. A parametric study of the influence of variables (step size of the time integrator, number of markers, grid size) on the quality of the simulation is presented.

Modeling snail breeding in a bioregenerative life support system

NASA Astrophysics Data System (ADS)

Kovalev, V. S.; Manukovsky, N. S.; Tikhomirov, A. A.; Kolmakova, A. A.

2015-07-01

The discrete-time model of snail breeding consists of two sequentially linked submodels: "Stoichiometry" and "Population". In both submodels, a snail population is split up into twelve age groups within one year of age. The first submodel is used to simulate the metabolism of a single snail in each age group via the stoichiometric equation; the second submodel is used to optimize the age structure and the size of the snail population. Daily intake of snail meat by crewmen is a guideline which specifies the population productivity. The mass exchange of the snail unit inhabited by land snails of Achatina fulica is given as an outcome of step-by-step modeling. All simulations are performed using Solver Add-In of Excel 2007.

Real-time simulation of a spiking neural network model of the basal ganglia circuitry using general purpose computing on graphics processing units.

PubMed

Igarashi, Jun; Shouno, Osamu; Fukai, Tomoki; Tsujino, Hiroshi

2011-11-01

Real-time simulation of a biologically realistic spiking neural network is necessary for evaluation of its capacity to interact with real environments. However, the real-time simulation of such a neural network is difficult due to its high computational costs that arise from two factors: (1) vast network size and (2) the complicated dynamics of biologically realistic neurons. In order to address these problems, mainly the latter, we chose to use general purpose computing on graphics processing units (GPGPUs) for simulation of such a neural network, taking advantage of the powerful computational capability of a graphics processing unit (GPU). As a target for real-time simulation, we used a model of the basal ganglia that has been developed according to electrophysiological and anatomical knowledge. The model consists of heterogeneous populations of 370 spiking model neurons, including computationally heavy conductance-based models, connected by 11,002 synapses. Simulation of the model has not yet been performed in real-time using a general computing server. By parallelization of the model on the NVIDIA Geforce GTX 280 GPU in data-parallel and task-parallel fashion, faster-than-real-time simulation was robustly realized with only one-third of the GPU's total computational resources. Furthermore, we used the GPU's full computational resources to perform faster-than-real-time simulation of three instances of the basal ganglia model; these instances consisted of 1100 neurons and 33,006 synapses and were synchronized at each calculation step. Finally, we developed software for simultaneous visualization of faster-than-real-time simulation output. These results suggest the potential power of GPGPU techniques in real-time simulation of realistic neural networks. Copyright © 2011 Elsevier Ltd. All rights reserved.

Depletion Calculations Based on Perturbations. Application to the Study of a Rep-Like Assembly at Beginning of Cycle with TRIPOLI-4®.

NASA Astrophysics Data System (ADS)

Dieudonne, Cyril; Dumonteil, Eric; Malvagi, Fausto; M'Backé Diop, Cheikh

2014-06-01

For several years, Monte Carlo burnup/depletion codes have appeared, which couple Monte Carlo codes to simulate the neutron transport to deterministic methods, which handle the medium depletion due to the neutron flux. Solving Boltzmann and Bateman equations in such a way allows to track fine 3-dimensional effects and to get rid of multi-group hypotheses done by deterministic solvers. The counterpart is the prohibitive calculation time due to the Monte Carlo solver called at each time step. In this paper we present a methodology to avoid the repetitive and time-expensive Monte Carlo simulations, and to replace them by perturbation calculations: indeed the different burnup steps may be seen as perturbations of the isotopic concentration of an initial Monte Carlo simulation. In a first time we will present this method, and provide details on the perturbative technique used, namely the correlated sampling. In a second time the implementation of this method in the TRIPOLI-4® code will be discussed, as well as the precise calculation scheme a meme to bring important speed-up of the depletion calculation. Finally, this technique will be used to calculate the depletion of a REP-like assembly, studied at beginning of its cycle. After having validated the method with a reference calculation we will show that it can speed-up by nearly an order of magnitude standard Monte-Carlo depletion codes.

Dependence of Hurricane intensity and structures on vertical resolution and time-step size

NASA Astrophysics Data System (ADS)

Zhang, Da-Lin; Wang, Xiaoxue

2003-09-01

In view of the growing interests in the explicit modeling of clouds and precipitation, the effects of varying vertical resolution and time-step sizes on the 72-h explicit simulation of Hurricane Andrew (1992) are studied using the Pennsylvania State University/National Center for Atmospheric Research (PSU/NCAR) mesoscale model (i.e., MM5) with the finest grid size of 6 km. It is shown that changing vertical resolution and time-step size has significant effects on hurricane intensity and inner-core cloud/precipitation, but little impact on the hurricane track. In general, increasing vertical resolution tends to produce a deeper storm with lower central pressure and stronger three-dimensional winds, and more precipitation. Similar effects, but to a less extent, occur when the time-step size is reduced. It is found that increasing the low-level vertical resolution is more efficient in intensifying a hurricane, whereas changing the upper-level vertical resolution has little impact on the hurricane intensity. Moreover, the use of a thicker surface layer tends to produce higher maximum surface winds. It is concluded that the use of higher vertical resolution, a thin surface layer, and smaller time-step sizes, along with higher horizontal resolution, is desirable to model more realistically the intensity and inner-core structures and evolution of tropical storms as well as the other convectively driven weather systems.

A Flexible Framework Hydrological Informatic Modeling System - HIMS

NASA Astrophysics Data System (ADS)

WANG, L.; Wang, Z.; Changming, L.; Li, J.; Bai, P.

2017-12-01

Simulating water cycling process temporally and spatially fitting for the characteristics of the study area was important for floods prediction and streamflow simulation with high accuracy, as soil properties, land scape, climate, and land managements were the critical factors influencing the non-linear relationship of rainfall-runoff at watershed scales. Most existing hydrological models cannot simulate water cycle process at different places with customized mechanisms with fixed single structure and mode. This study develops Hydro-Informatic Modeling System (HIMS) model with modular of each critical hydrological process with multiple choices for various scenarios to solve this problem. HIMS has the structure accounting for two runoff generation mechanisms of infiltration excess and saturation excess and estimated runoff with different methods including Time Variance Gain Model (TVGM), LCM which has good performance at ungauged areas, besides the widely used Soil Conservation Service-Curve Number (SCS-CN) method. Channel routing model contains the most widely used Muskingum, and kinematic wave equation with new solving method. HIMS model performance with its symbolic runoff generation model LCM was evaluated through comparison with the observed streamflow datasets of Lasha river watershed at hourly, daily, and monthly time steps. Comparisons between simulational and obervational streamflows were found with NSE higher than 0.87 and WE within ±20%. Water balance analysis about precipitation, streamflow, actual evapotranspiration (ET), and soil moisture change was conducted temporally at annual time step and it has been proved that HIMS model performance was reliable through comparison with literature results at the Lhasa River watershed.

The effect of step stool use and provider height on CPR quality during pediatric cardiac arrest: A simulation-based multicentre study.

PubMed

Cheng, Adam; Lin, Yiqun; Nadkarni, Vinay; Wan, Brandi; Duff, Jonathan; Brown, Linda; Bhanji, Farhan; Kessler, David; Tofil, Nancy; Hecker, Kent; Hunt, Elizabeth A

2018-01-01

We aimed to explore whether a) step stool use is associated with improved cardiopulmonary resuscitation (CPR) quality; b) provider adjusted height is associated with improved CPR quality; and if associations exist, c) determine whether just-in-time (JIT) CPR training and/or CPR visual feedback attenuates the effect of height and/or step stool use on CPR quality. We analysed data from a trial of simulated cardiac arrests with three study arms: No intervention; CPR visual feedback; and JIT CPR training. Step stool use was voluntary. We explored the association between 1) step stool use and CPR quality, and 2) provider adjusted height and CPR quality. Adjusted height was defined as provider height + 23 cm (if step stool was used). Below-average height participants were ≤ gender-specific average height; the remainder were above average height. We assessed for interaction between study arm and both adjusted height and step stool use. One hundred twenty-four subjects participated; 1,230 30-second epochs of CPR were analysed. Step stool use was associated with improved compression depth in below-average (female, p=0.007; male, p<0.001) and above-average (female, p=0.001; male, p<0.001) height providers. There is an association between adjusted height and compression depth (p<0.001). Visual feedback attenuated the effect of height (p=0.025) on compression depth; JIT training did not (p=0.918). Visual feedback and JIT training attenuated the effect of step stool use (p<0.001) on compression depth. Step stool use is associated with improved compression depth regardless of height. Increased provider height is associated with improved compression depth, with visual feedback attenuating the effects of height and step stool use.

Young-Person's Guide to Detached-Eddy Simulation Grids

NASA Technical Reports Server (NTRS)

Spalart, Philippe R.; Streett, Craig (Technical Monitor)

2001-01-01

We give the "philosophy", fairly complete instructions, a sketch and examples of creating Detached-Eddy Simulation (DES) grids from simple to elaborate, with a priority on external flows. Although DES is not a zonal method, flow regions with widely different gridding requirements emerge, and should be accommodated as far as possible if a good use of grid points is to be made. This is not unique to DES. We brush on the time-step choice, on simple pitfalls, and on tools to estimate whether a simulation is well resolved.

Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory

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

Marsalek, Ondrej; Markland, Thomas E., E-mail: tmarkland@stanford.edu

Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to accurately describe systems containing light nuclei. However, path integral simulations have traditionally required a computational cost around two orders of magnitude greater than treating the nuclei classically, making them prohibitively costly for most applications. Here we show that the cost of path integral simulations can be dramatically reduced by extending our ring polymer contraction approach to ab initio molecular dynamics simulations. By using density functional tight binding asmore » a reference system, we show that our ring polymer contraction scheme gives rapid and systematic convergence to the full path integral density functional theory result. We demonstrate the efficiency of this approach in ab initio simulations of liquid water and the reactive protonated and deprotonated water dimer systems. We find that the vast majority of the nuclear quantum effects are accurately captured using contraction to just the ring polymer centroid, which requires the same number of density functional theory calculations as a classical simulation. Combined with a multiple time step scheme using the same reference system, which allows the time step to be increased, this approach is as fast as a typical classical ab initio molecular dynamics simulation and 35× faster than a full path integral calculation, while still exactly including the quantum sampling of nuclei. This development thus offers a route to routinely include nuclear quantum effects in ab initio molecular dynamics simulations at negligible computational cost.« less

Urology technical and non-technical skills development: the emerging role of simulation.

PubMed

Rashid, Prem; Gianduzzo, Troy R J

2016-04-01

To review the emerging role of technical and non-technical simulation in urological education and training. A review was conducted to examine the current role of simulation in urology training. A PUBMED search of the terms 'urology training', 'urology simulation' and 'urology education' revealed 11,504 titles. Three hundred and fifty-seven abstracts were identified as English language, peer reviewed papers pertaining to the role of simulation in urology and related topics. Key papers were used to explore themes. Some cross-referenced papers were also included. There is an ongoing need to ensure that training time is efficiently utilised while ensuring that optimal technical and non-technical skills are achieved. Changing working conditions and the need to minimise patient harm by inadvertent errors must be taken into account. Simulation models for specific technical aspects have been the mainstay of graduated step-wise low and high fidelity training. Whole scenario environments as well as non-technical aspects can be slowly incorporated into the curriculum. Doing so should also help define what have been challenging competencies to teach and evaluate. Dedicated time, resources and trainer up-skilling are important. Concurrent studies are needed to help evaluate the effectiveness of introducing step-wise simulation for technical and non-technical competencies. Simulation based learning remains the best avenue of progressing surgical education. Technical and non-technical simulation could be used in the selection process. There are good economic, logistic and safety reasons to pursue the process of ongoing development of simulation co-curricula. While the role of simulation is assured, its progress will depend on a structured program that takes advantage of what can be delivered via this medium. Overall, simulation can be developed further for urological training programs to encompass technical and non-technical skill development at all stages, including recertification. © 2015 The Authors BJU International © 2015 BJU International Published by John Wiley & Sons Ltd.

Evaluation of TOPLATS on three Mediterranean catchments

NASA Astrophysics Data System (ADS)

Loizu, Javier; Álvarez-Mozos, Jesús; Casalí, Javier; Goñi, Mikel

2016-08-01

Physically based hydrological models are complex tools that provide a complete description of the different processes occurring on a catchment. The TOPMODEL-based Land-Atmosphere Transfer Scheme (TOPLATS) simulates water and energy balances at different time steps, in both lumped and distributed modes. In order to gain insight on the behavior of TOPLATS and its applicability in different conditions a detailed evaluation needs to be carried out. This study aimed to develop a complete evaluation of TOPLATS including: (1) a detailed review of previous research works using this model; (2) a sensitivity analysis (SA) of the model with two contrasted methods (Morris and Sobol) of different complexity; (3) a 4-step calibration strategy based on a multi-start Powell optimization algorithm; and (4) an analysis of the influence of simulation time step (hourly vs. daily). The model was applied on three catchments of varying size (La Tejeria, Cidacos and Arga), located in Navarre (Northern Spain), and characterized by different levels of Mediterranean climate influence. Both Morris and Sobol methods showed very similar results that identified Brooks-Corey Pore Size distribution Index (B), Bubbling pressure (ψc) and Hydraulic conductivity decay (f) as the three overall most influential parameters in TOPLATS. After calibration and validation, adequate streamflow simulations were obtained in the two wettest catchments, but the driest (Cidacos) gave poor results in validation, due to the large climatic variability between calibration and validation periods. To overcome this issue, an alternative random and discontinuous method of cal/val period selection was implemented, improving model results.

Direct numerical simulations of premixed autoignition in compressible uniformly-sheared turbulence

NASA Astrophysics Data System (ADS)

Towery, Colin; Darragh, Ryan; Poludnenko, Alexei; Hamlington, Peter

2017-11-01

High-speed combustion systems, such as scramjet engines, operate at high temperatures and pressures, extremely short combustor residence times, very high rates of shear stress, and intense turbulent mixing. As a result, the reacting flow can be premixed and have highly-compressible turbulence fluctuations. We investigate the effects of compressible turbulence on the ignition delay time, heat-release-rate (HRR) intermittency, and mode of autoignition of premixed Hydrogen-air fuel in uniformly-sheared turbulence using new three-dimensional direct numerical simulations with a multi-step chemistry mechanism. We analyze autoignition in both the Eulerian and Lagrangian reference frames at eight different turbulence Mach numbers, Mat , spanning the quasi-isentropic, linear thermodynamic, and nonlinear compressibility regimes, with eddy shocklets appearing in the nonlinear regime. Results are compared to our previous study of premixed autoignition in isotropic turbulence at the same Mat and with a single-step reaction mechanism. This previous study found large decreases in delay times and large increases in HRR intermittency between the linear and nonlinear compressibility regimes and that detonation waves could form in both regimes.

Simulation of stochastic diffusion via first exit times

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

Lötstedt, Per, E-mail: perl@it.uu.se; Meinecke, Lina, E-mail: lina.meinecke@it.uu.se

2015-11-01

In molecular biology it is of interest to simulate diffusion stochastically. In the mesoscopic model we partition a biological cell into unstructured subvolumes. In each subvolume the number of molecules is recorded at each time step and molecules can jump between neighboring subvolumes to model diffusion. The jump rates can be computed by discretizing the diffusion equation on that unstructured mesh. If the mesh is of poor quality, due to a complicated cell geometry, standard discretization methods can generate negative jump coefficients, which no longer allows the interpretation as the probability to jump between the subvolumes. We propose a methodmore » based on the mean first exit time of a molecule from a subvolume, which guarantees positive jump coefficients. Two approaches to exit times, a global and a local one, are presented and tested in simulations on meshes of different quality in two and three dimensions.« less

Simulation of linear mechanical systems

NASA Technical Reports Server (NTRS)

Sirlin, S. W.

1993-01-01

A dynamics and controls analyst is typically presented with a structural dynamics model and must perform various input/output tests and design control laws. The required time/frequency simulations need to be done many times as models change and control designs evolve. This paper examines some simple ways that open and closed loop frequency and time domain simulations can be done using the special structure of the system equations usually available. Routines were developed to run under Pro-Matlab in a mixture of the Pro-Matlab interpreter and FORTRAN (using the .mex facility). These routines are often orders of magnitude faster than trying the typical 'brute force' approach of using built-in Pro-Matlab routines such as bode. This makes the analyst's job easier since not only does an individual run take less time, but much larger models can be attacked, often allowing the whole model reduction step to be eliminated.

Simulation of stochastic diffusion via first exit times

PubMed Central

Lötstedt, Per; Meinecke, Lina

2015-01-01

In molecular biology it is of interest to simulate diffusion stochastically. In the mesoscopic model we partition a biological cell into unstructured subvolumes. In each subvolume the number of molecules is recorded at each time step and molecules can jump between neighboring subvolumes to model diffusion. The jump rates can be computed by discretizing the diffusion equation on that unstructured mesh. If the mesh is of poor quality, due to a complicated cell geometry, standard discretization methods can generate negative jump coefficients, which no longer allows the interpretation as the probability to jump between the subvolumes. We propose a method based on the mean first exit time of a molecule from a subvolume, which guarantees positive jump coefficients. Two approaches to exit times, a global and a local one, are presented and tested in simulations on meshes of different quality in two and three dimensions. PMID:26600600

Toward transient finite element simulation of thermal deformation of machine tools in real-time

NASA Astrophysics Data System (ADS)

Naumann, Andreas; Ruprecht, Daniel; Wensch, Joerg

2018-01-01

Finite element models without simplifying assumptions can accurately describe the spatial and temporal distribution of heat in machine tools as well as the resulting deformation. In principle, this allows to correct for displacements of the Tool Centre Point and enables high precision manufacturing. However, the computational cost of FE models and restriction to generic algorithms in commercial tools like ANSYS prevents their operational use since simulations have to run faster than real-time. For the case where heat diffusion is slow compared to machine movement, we introduce a tailored implicit-explicit multi-rate time stepping method of higher order based on spectral deferred corrections. Using the open-source FEM library DUNE, we show that fully coupled simulations of the temperature field are possible in real-time for a machine consisting of a stock sliding up and down on rails attached to a stand.

Spatial interpolation schemes of daily precipitation for hydrologic modeling

USGS Publications Warehouse

Hwang, Y.; Clark, M.R.; Rajagopalan, B.; Leavesley, G.

2012-01-01

Distributed hydrologic models typically require spatial estimates of precipitation interpolated from sparsely located observational points to the specific grid points. We compare and contrast the performance of regression-based statistical methods for the spatial estimation of precipitation in two hydrologically different basins and confirmed that widely used regression-based estimation schemes fail to describe the realistic spatial variability of daily precipitation field. The methods assessed are: (1) inverse distance weighted average; (2) multiple linear regression (MLR); (3) climatological MLR; and (4) locally weighted polynomial regression (LWP). In order to improve the performance of the interpolations, the authors propose a two-step regression technique for effective daily precipitation estimation. In this simple two-step estimation process, precipitation occurrence is first generated via a logistic regression model before estimate the amount of precipitation separately on wet days. This process generated the precipitation occurrence, amount, and spatial correlation effectively. A distributed hydrologic model (PRMS) was used for the impact analysis in daily time step simulation. Multiple simulations suggested noticeable differences between the input alternatives generated by three different interpolation schemes. Differences are shown in overall simulation error against the observations, degree of explained variability, and seasonal volumes. Simulated streamflows also showed different characteristics in mean, maximum, minimum, and peak flows. Given the same parameter optimization technique, LWP input showed least streamflow error in Alapaha basin and CMLR input showed least error (still very close to LWP) in Animas basin. All of the two-step interpolation inputs resulted in lower streamflow error compared to the directly interpolated inputs. ?? 2011 Springer-Verlag.

Operational flood control of a low-lying delta system using large time step Model Predictive Control

NASA Astrophysics Data System (ADS)

Tian, Xin; van Overloop, Peter-Jules; Negenborn, Rudy R.; van de Giesen, Nick

2015-01-01

The safety of low-lying deltas is threatened not only by riverine flooding but by storm-induced coastal flooding as well. For the purpose of flood control, these deltas are mostly protected in a man-made environment, where dikes, dams and other adjustable infrastructures, such as gates, barriers and pumps are widely constructed. Instead of always reinforcing and heightening these structures, it is worth considering making the most of the existing infrastructure to reduce the damage and manage the delta in an operational and overall way. In this study, an advanced real-time control approach, Model Predictive Control, is proposed to operate these structures in the Dutch delta system (the Rhine-Meuse delta). The application covers non-linearity in the dynamic behavior of the water system and the structures. To deal with the non-linearity, a linearization scheme is applied which directly uses the gate height instead of the structure flow as the control variable. Given the fact that MPC needs to compute control actions in real-time, we address issues regarding computational time. A new large time step scheme is proposed in order to save computation time, in which different control variables can have different control time steps. Simulation experiments demonstrate that Model Predictive Control with the large time step setting is able to control a delta system better and much more efficiently than the conventional operational schemes.

Understanding Satellite Characterization Knowledge Gained from Radiometric Data

DTIC Science & Technology

2011-09-01

observation model, the time - resolved pose of a satellite can be estimated autonomously through each pass from non- resolved radiometry. The benefits of...and we assume the satellite can achieve both the set attitude and the necessary maneuver to change its orientation from one time -step to the next...Observation Model The UKF observation model uses the Time domain Analysis Simulation for Advanced Tracking (TASAT) software to provide high-fidelity satellite

Capturing flood-to-drought transitions in regional climate model simulations

NASA Astrophysics Data System (ADS)

Anders, Ivonne; Haslinger, Klaus; Hofstätter, Michael; Salzmann, Manuela; Resch, Gernot

2017-04-01

In previous studies atmospheric cyclones have been investigated in terms of related precipitation extremes in Central Europe. Mediterranean (Vb-like) cyclones are of special relevance as they are frequently related to high atmospheric moisture fluxes leading to floods and landslides in the Alpine region. Another focus in this area is on droughts, affecting soil moisture and surface and sub-surface runoff as well. Such events develop differently depending on available pre-saturation of water in the soil. In a first step we investigated two time periods which encompass a flood event and a subsequent drought on very different time scales, one long lasting transition (2002/2003) and a rather short one between May and August 2013. In a second step we extended the investigation to the long time period 1950-2016. We focused on high spatial and temporal scales and assessed the currently achievable accuracy in the simulation of the Vb-events on one hand and following drought events on the other hand. The state-of-the-art regional climate model CCLM is applied in hindcast-mode simulating the single events described above, but also the time from 1948 to 2016 to evaluate the results from the short runs to be valid for the long time period. Besides the conventional forcing of the regional climate model at its lateral boundaries, a spectral nudging technique is applied. The simulations covering the European domain have been varied systematically different model parameters. The resulting precipitation amounts have been compared to E-OBS gridded European precipitation data set and a recent high spatially resolved precipitation data set for Austria (GPARD-6). For the drought events the Standardized Precipitation Evapotranspiration Index (SPEI), soil moisture and runoff has been investigated. Varying the spectral nudging setup helps us to understand the 3D-processes during these events, but also to identify model deficiencies. To improve the simulation of such events in the past, improves also the ability to assess a climate change signal in the recent and far future.

3-D Voxel FEM Simulation of Seismic Wave Propagation in a Land-Sea Structure with Topography

NASA Astrophysics Data System (ADS)

Ikegami, Y.; Koketsu, K.

2003-12-01

We have already developed the voxel FEM (finite element method) code to simulate seismic wave propagation in a land structure with surface topography (Koketsu, Fujiwara and Ikegami, 2003). Although the conventional FEM often requires much larger memory, longer computation time and farther complicated mesh generation than the Finite Difference Method (FDM), this code consumes a similar amount of memory to FDM and spends only 1.4 times longer computation time thanks to the simplicity of voxels (hexahedron elements). The voxel FEM was successfully applied to inland earthquakes, but most earthquakes in a subduction zone occur beneath a sea, so that a simulation in a land-sea structure should be essential for waveform modeling and strong motion prediction there. We now introduce a domain of fluid elements into the model and formulate displacements in the elements using the Lagrange method. Sea-bottom motions are simulated for the simple land-sea models of Okamoto and Takenaka (1999). The simulation results agree well with their reflectivity and FDM seismograms. In order to enhance numerical stability, not only a variable mesh but also an adaptive time step is introduced. We can now choose the optimal time steps everywhere in the model based the Courant condition. This doubly variable formulation may result in inefficient parallel computing. The wave velocity in a shallow part is lower than that in a deeper part. Therefore, if the model is divided into horizontal slices and they are assigned to CPUs, a shallow slice will consist of only small elements. This can cause unbalanced loads on the CPUs. Accordingly, the model is divided into vertical slices in this study. They also reduce inter-processor communication, because a vertical cross section is usually smaller than a horizontal one. In addition, we will consider higher-order FEM formulation compatible to the fourth-order FDM. We will also present numerical examples to demonstrate the effects of a sea and surface topography on seismic waves and ground motions.

Modeling of the motion of automobile elastic wheel in real-time for creation of wheeled vehicles motion control electronic systems

NASA Astrophysics Data System (ADS)

Balakina, E. V.; Zotov, N. M.; Fedin, A. P.

2018-02-01

Modeling of the motion of the elastic wheel of the vehicle in real-time is used in the tasks of constructing different models in the creation of wheeled vehicles motion control electronic systems, in the creation of automobile stand-simulators etc. The accuracy and the reliability of simulation of the parameters of the wheel motion in real-time when rolling with a slip within the given road conditions are determined not only by the choice of the model, but also by the inaccuracy and instability of the numerical calculation. It is established that the inaccuracy and instability of the calculation depend on the size of the step of integration and the numerical method being used. The analysis of these inaccuracy and instability when wheel rolling with a slip was made and recommendations for reducing them were developed. It is established that the total allowable range of steps of integration is 0.001.0.005 s; the strongest instability is manifested in the calculation of the angular and linear accelerations of the wheel; the weakest instability is manifested in the calculation of the translational velocity of the wheel and moving of the center of the wheel; the instability is less at large values of slip angle and on more slippery surfaces. A new method of the average acceleration is suggested, which allows to significantly reduce (up to 100%) the manifesting of instability of the solution in the calculation of all parameters of motion of the elastic wheel for different braking conditions and for the entire range of steps of integration. The results of research can be applied to the selection of control algorithms in vehicles motion control electronic systems and in the testing stand-simulators

Kinematic Evolution of Simulated Star-Forming Galaxies

NASA Technical Reports Server (NTRS)

Kassin, Susan A.; Brooks, Alyson; Governato, Fabio; Weiner, Benjamin J.; Gardner, Jonathan P.

2014-01-01

Recent observations have shown that star-forming galaxies like our own Milky Way evolve kinematically into ordered thin disks over the last approximately 8 billion years since z = 1.2, undergoing a process of "disk settling." For the first time, we study the kinematic evolution of a suite of four state of the art "zoom in" hydrodynamic simulations of galaxy formation and evolution in a fully cosmological context and compare with these observations. Until now, robust measurements of the internal kinematics of simulated galaxies were lacking as the simulations suffered from low resolution, overproduction of stars, and overly massive bulges. The current generation of simulations has made great progress in overcoming these difficulties and is ready for a kinematic analysis. We show that simulated galaxies follow the same kinematic trends as real galaxies: they progressively decrease in disordered motions (sigma(sub g)) and increase in ordered rotation (V(sub rot)) with time. The slopes of the relations between both sigma(sub g) and V(sub rot) with redshift are consistent between the simulations and the observations. In addition, the morphologies of the simulated galaxies become less disturbed with time, also consistent with observations. This match between the simulated and observed trends is a significant success for the current generation of simulations, and a first step in determining the physical processes behind disk settling.

Temporal rainfall disaggregation using a multiplicative cascade model for spatial application in urban hydrology

NASA Astrophysics Data System (ADS)

Müller, H.; Haberlandt, U.

2018-01-01

Rainfall time series of high temporal resolution and spatial density are crucial for urban hydrology. The multiplicative random cascade model can be used for temporal rainfall disaggregation of daily data to generate such time series. Here, the uniform splitting approach with a branching number of 3 in the first disaggregation step is applied. To achieve a final resolution of 5 min, subsequent steps after disaggregation are necessary. Three modifications at different disaggregation levels are tested in this investigation (uniform splitting at Δt = 15 min, linear interpolation at Δt = 7.5 min and Δt = 3.75 min). Results are compared both with observations and an often used approach, based on the assumption that a time steps with Δt = 5.625 min, as resulting if a branching number of 2 is applied throughout, can be replaced with Δt = 5 min (called the 1280 min approach). Spatial consistence is implemented in the disaggregated time series using a resampling algorithm. In total, 24 recording stations in Lower Saxony, Northern Germany with a 5 min resolution have been used for the validation of the disaggregation procedure. The urban-hydrological suitability is tested with an artificial combined sewer system of about 170 hectares. The results show that all three variations outperform the 1280 min approach regarding reproduction of wet spell duration, average intensity, fraction of dry intervals and lag-1 autocorrelation. Extreme values with durations of 5 min are also better represented. For durations of 1 h, all approaches show only slight deviations from the observed extremes. The applied resampling algorithm is capable to achieve sufficient spatial consistence. The effects on the urban hydrological simulations are significant. Without spatial consistence, flood volumes of manholes and combined sewer overflow are strongly underestimated. After resampling, results using disaggregated time series as input are in the range of those using observed time series. Best overall performance regarding rainfall statistics are obtained by the method in which the disaggregation process ends at time steps with 7.5 min duration, deriving the 5 min time steps by linear interpolation. With subsequent resampling this method leads to a good representation of manhole flooding and combined sewer overflow volume in terms of hydrological simulations and outperforms the 1280 min approach.

Seakeeping with the semi-Lagrangian particle finite element method

NASA Astrophysics Data System (ADS)

Nadukandi, Prashanth; Servan-Camas, Borja; Becker, Pablo Agustín; Garcia-Espinosa, Julio

2017-07-01

The application of the semi-Lagrangian particle finite element method (SL-PFEM) for the seakeeping simulation of the wave adaptive modular vehicle under spray generating conditions is presented. The time integration of the Lagrangian advection is done using the explicit integration of the velocity and acceleration along the streamlines (X-IVAS). Despite the suitability of the SL-PFEM for the considered seakeeping application, small time steps were needed in the X-IVAS scheme to control the solution accuracy. A preliminary proposal to overcome this limitation of the X-IVAS scheme for seakeeping simulations is presented.

Time-Accurate Numerical Simulations of Synthetic Jet Quiescent Air

NASA Technical Reports Server (NTRS)

Rupesh, K-A. B.; Ravi, B. R.; Mittal, R.; Raju, R.; Gallas, Q.; Cattafesta, L.

2007-01-01

The unsteady evolution of three-dimensional synthetic jet into quiescent air is studied by time-accurate numerical simulations using a second-order accurate mixed explicit-implicit fractional step scheme on Cartesian grids. Both two-dimensional and three-dimensional calculations of synthetic jet are carried out at a Reynolds number (based on average velocity during the discharge phase of the cycle V(sub j), and jet width d) of 750 and Stokes number of 17.02. The results obtained are assessed against PIV and hotwire measurements provided for the NASA LaRC workshop on CFD validation of synthetic jets.

The dual-basin landscape in GFP folding

PubMed Central

Andrews, Benjamin T.; Gosavi, Shachi; Finke, John M.; Onuchic, José N.; Jennings, Patricia A.

2008-01-01

Recent experimental studies suggest that the mature GFP has an unconventional landscape composed of an early folding event with a typical funneled landscape, followed by a very slow search and rearrangement step into the locked, active chromophore-containing structure. As we have shown previously, the substantial difference in time scales is what generates the observed hysteresis in thermodynamic folding. The interconversion between locked and the soft folding structures at intermediate denaturant concentrations is so slow that it is not observed under the typical experimental observation time. Simulations of a coarse-grained model were used to describe the fast folding event as well as identify native-like intermediates on energy landscapes enroute to the fluorescent native fold. Interestingly, these simulations reveal structural features of the slow dynamic transition to chromophore activation. Experimental evidence presented here shows that the trapped, native-like intermediate has structural heterogeneity in residues previously linked to chromophore formation. We propose that the final step of GFP folding is a “locking” mechanism leading to chromophore formation and high stability. The combination of previous experimental work and current simulation work is explained in the context of a dual-basin folding mechanism described above. PMID:18713871

Diablo 2.0: A modern DNS/LES code for the incompressible NSE leveraging new time-stepping and multigrid algorithms

NASA Astrophysics Data System (ADS)

Cavaglieri, Daniele; Bewley, Thomas; Mashayek, Ali

2015-11-01

We present a new code, Diablo 2.0, for the simulation of the incompressible NSE in channel and duct flows with strong grid stretching near walls. The code leverages the fractional step approach with a few twists. New low-storage IMEX (implicit-explicit) Runge-Kutta time-marching schemes are tested which are superior to the traditional and widely-used CN/RKW3 (Crank-Nicolson/Runge-Kutta-Wray) approach; the new schemes tested are L-stable in their implicit component, and offer improved overall order of accuracy and stability with, remarkably, similar computational cost and storage requirements. For duct flow simulations, our new code also introduces a new smoother for the multigrid solver for the pressure Poisson equation. The classic approach, involving alternating-direction zebra relaxation, is replaced by a new scheme, dubbed tweed relaxation, which achieves the same convergence rate with roughly half the computational cost. The code is then tested on the simulation of a shear flow instability in a duct, a classic problem in fluid mechanics which has been the object of extensive numerical modelling for its role as a canonical pathway to energetic turbulence in several fields of science and engineering.

Dirac Cellular Automaton from Split-step Quantum Walk

PubMed Central

Mallick, Arindam; Chandrashekar, C. M.

2016-01-01

Simulations of one quantum system by an other has an implication in realization of quantum machine that can imitate any quantum system and solve problems that are not accessible to classical computers. One of the approach to engineer quantum simulations is to discretize the space-time degree of freedom in quantum dynamics and define the quantum cellular automata (QCA), a local unitary update rule on a lattice. Different models of QCA are constructed using set of conditions which are not unique and are not always in implementable configuration on any other system. Dirac Cellular Automata (DCA) is one such model constructed for Dirac Hamiltonian (DH) in free quantum field theory. Here, starting from a split-step discrete-time quantum walk (QW) which is uniquely defined for experimental implementation, we recover the DCA along with all the fine oscillations in position space and bridge the missing connection between DH-DCA-QW. We will present the contribution of the parameters resulting in the fine oscillations on the Zitterbewegung frequency and entanglement. The tuneability of the evolution parameters demonstrated in experimental implementation of QW will establish it as an efficient tool to design quantum simulator and approach quantum field theory from principles of quantum information theory. PMID:27184159

Numerical simulation of an elastic structure behavior under transient fluid flow excitation

NASA Astrophysics Data System (ADS)

Afanasyeva, Irina N.; Lantsova, Irina Yu.

2017-01-01

This paper deals with the verification of a numerical technique of modeling fluid-structure interaction (FSI) problems. The configuration consists of incompressible viscous fluid around an elastic structure in the channel. External flow is laminar. Multivariate calculations are performed using special software ANSYS CFX and ANSYS Mechanical. Different types of parameters of mesh deformation and solver controls (time step, under relaxation factor, number of iterations at coupling step) were tested. The results are presented in tables and plots in comparison with reference data.

Finite Volume Method for Pricing European Call Option with Regime-switching Volatility

NASA Astrophysics Data System (ADS)

Lista Tauryawati, Mey; Imron, Chairul; Putri, Endah RM

2018-03-01

In this paper, we present a finite volume method for pricing European call option using Black-Scholes equation with regime-switching volatility. In the first step, we formulate the Black-Scholes equations with regime-switching volatility. we use a finite volume method based on fitted finite volume with spatial discretization and an implicit time stepping technique for the case. We show that the regime-switching scheme can revert to the non-switching Black Scholes equation, both in theoretical evidence and numerical simulations.

Branching Patterns and Stepped Leaders in an Electric-Circuit Model for Creeping Discharge

NASA Astrophysics Data System (ADS)

Hidetsugu Sakaguchi,; Sahim M. Kourkouss,

2010-06-01

We construct a two-dimensional electric circuit model for creeping discharge. Two types of discharge, surface corona and surface leader, are modeled by a two-step function of conductance. Branched patterns of surface leaders surrounded by the surface corona appear in numerical simulation. The fractal dimension of branched discharge patterns is calculated by changing voltage and capacitance. We find that surface leaders often grow stepwise in time, as is observed in lightning leaders of thunder.

Simulator for multilevel optimization research

NASA Technical Reports Server (NTRS)

Padula, S. L.; Young, K. C.

1986-01-01

A computer program designed to simulate and improve multilevel optimization techniques is described. By using simple analytic functions to represent complex engineering analyses, the simulator can generate and test a large variety of multilevel decomposition strategies in a relatively short time. This type of research is an essential step toward routine optimization of large aerospace systems. The paper discusses the types of optimization problems handled by the simulator and gives input and output listings and plots for a sample problem. It also describes multilevel implementation techniques which have value beyond the present computer program. Thus, this document serves as a user's manual for the simulator and as a guide for building future multilevel optimization applications.

A Framework for Simulating Turbine-Based Combined-Cycle Inlet Mode-Transition

NASA Technical Reports Server (NTRS)

Le, Dzu K.; Vrnak, Daniel R.; Slater, John W.; Hessel, Emil O.

2012-01-01

A simulation framework based on the Memory-Mapped-Files technique was created to operate multiple numerical processes in locked time-steps and send I/O data synchronously across to one-another to simulate system-dynamics. This simulation scheme is currently used to study the complex interactions between inlet flow-dynamics, variable-geometry actuation mechanisms, and flow-controls in the transition from the supersonic to hypersonic conditions and vice-versa. A study of Mode-Transition Control for a high-speed inlet wind-tunnel model with this MMF-based framework is presented to illustrate this scheme and demonstrate its usefulness in simulating supersonic and hypersonic inlet dynamics and controls or other types of complex systems.

A Semi-implicit Method for Resolution of Acoustic Waves in Low Mach Number Flows

NASA Astrophysics Data System (ADS)

Wall, Clifton; Pierce, Charles D.; Moin, Parviz

2002-09-01

A semi-implicit numerical method for time accurate simulation of compressible flow is presented. By extending the low Mach number pressure correction method, a Helmholtz equation for pressure is obtained in the case of compressible flow. The method avoids the acoustic CFL limitation, allowing a time step restricted only by the convective velocity, resulting in significant efficiency gains. Use of a discretization that is centered in both time and space results in zero artificial damping of acoustic waves. The method is attractive for problems in which Mach numbers are low, and the acoustic waves of most interest are those having low frequency, such as acoustic combustion instabilities. Both of these characteristics suggest the use of time steps larger than those allowable by an acoustic CFL limitation. In some cases it may be desirable to include a small amount of numerical dissipation to eliminate oscillations due to small-wavelength, high-frequency, acoustic modes, which are not of interest; therefore, a provision for doing this in a controlled manner is included in the method. Results of the method for several model problems are presented, and the performance of the method in a large eddy simulation is examined.

New NASA 3D Animation Shows Seven Days of Simulated Earth Weather

NASA Image and Video Library

2014-08-11

This visualization shows early test renderings of a global computational model of Earth's atmosphere based on data from NASA's Goddard Earth Observing System Model, Version 5 (GEOS-5). This particular run, called Nature Run 2, was run on a supercomputer, spanned 2 years of simulation time at 30 minute intervals, and produced Petabytes of output. The visualization spans a little more than 7 days of simulation time which is 354 time steps. The time period was chosen because a simulated category-4 typhoon developed off the coast of China. The 7 day period is repeated several times during the course of the visualization. Credit: NASA's Scientific Visualization Studio Read more or download here: svs.gsfc.nasa.gov/goto?4180 NASA image use policy. NASA Goddard Space Flight Center enables NASA’s mission through four scientific endeavors: Earth Science, Heliophysics, Solar System Exploration, and Astrophysics. Goddard plays a leading role in NASA’s accomplishments by contributing compelling scientific knowledge to advance the Agency’s mission. Follow us on Twitter Like us on Facebook Find us on Instagram

Time-Accurate Unsteady Pressure Loads Simulated for the Space Launch System at Wind Tunnel Conditions

NASA Technical Reports Server (NTRS)

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

2015-01-01

A transonic flow field about a Space Launch System (SLS) configuration was simulated with the Fully Unstructured Three-Dimensional (FUN3D) computational fluid dynamics (CFD) code at wind tunnel conditions. Unsteady, time-accurate computations were performed using second-order Delayed Detached Eddy Simulation (DDES) for up to 1.5 physical seconds. The surface pressure time history was collected at 619 locations, 169 of which matched locations on a 2.5 percent wind tunnel model that was tested in the 11 ft. x 11 ft. test section of the NASA Ames Research Center's Unitary Plan Wind Tunnel. Comparisons between computation and experiment showed that the peak surface pressure RMS level occurs behind the forward attach hardware, and good agreement for frequency and power was obtained in this region. Computational domain, grid resolution, and time step sensitivity studies were performed. These included an investigation of pseudo-time sub-iteration convergence. Using these sensitivity studies and experimental data comparisons, a set of best practices to date have been established for FUN3D simulations for SLS launch vehicle analysis. To the author's knowledge, this is the first time DDES has been used in a systematic approach and establish simulation time needed, to analyze unsteady pressure loads on a space launch vehicle such as the NASA SLS.

Regionally Implicit Discontinuous Galerkin Methods for Solving the Relativistic Vlasov-Maxwell System Submitted to Iowa State University

NASA Astrophysics Data System (ADS)

Guthrey, Pierson Tyler

The relativistic Vlasov-Maxwell system (RVM) models the behavior of collisionless plasma, where electrons and ions interact via the electromagnetic fields they generate. In the RVM system, electrons could accelerate to significant fractions of the speed of light. An idea that is actively being pursued by several research groups around the globe is to accelerate electrons to relativistic speeds by hitting a plasma with an intense laser beam. As the laser beam passes through the plasma it creates plasma wakes, much like a ship passing through water, which can trap electrons and push them to relativistic speeds. Such setups are known as laser wakefield accelerators, and have the potential to yield particle accelerators that are significantly smaller than those currently in use. Ultimately, the goal of such research is to harness the resulting electron beams to generate electromagnetic waves that can be used in medical imaging applications. High-order accurate numerical discretizations of kinetic Vlasov plasma models are very effective at yielding low-noise plasma simulations, but are computationally expensive to solve because of the high dimensionality. In addition to the general difficulties inherent to numerically simulating Vlasov models, the relativistic Vlasov-Maxwell system has unique challenges not present in the non-relativistic case. One such issue is that operator splitting of the phase gradient leads to potential instabilities, thus we require an alternative to operator splitting of the phase. The goal of the current work is to develop a new class of high-order accurate numerical methods for solving kinetic Vlasov models of plasma. The main discretization in configuration space is handled via a high-order finite element method called the discontinuous Galerkin method (DG). One difficulty is that standard explicit time-stepping methods for DG suffer from time-step restrictions that are significantly worse than what a simple Courant-Friedrichs-Lewy (CFL) argument requires. The maximum stable time-step scales inversely with the highest degree in the DG polynomial approximation space and becomes progressively smaller with each added spatial dimension. In this work, we overcome this difficulty by introducing a novel time-stepping strategy: the regionally-implicit discontinuous Galerkin (RIDG) method. The RIDG is method is based on an extension of the Lax-Wendroff DG (LxW-DG) method, which previously had been shown to be equivalent (for linear constant coefficient problems) to a predictor-corrector approach, where the prediction is computed by a space-time DG method (STDG). The corrector is an explicit method that uses the space-time reconstructed solution from the predictor step. In this work, we modify the predictor to include not just local information, but also neighboring information. With this modification, we show that the stability is greatly enhanced; we show that we can remove the polynomial degree dependence of the maximum time-step and show vastly improved time-steps in multiple spatial dimensions. Upon the development of the general RIDG method, we apply it to the non-relativistic 1D1V Vlasov-Poisson equations and the relativistic 1D2V Vlasov-Maxwell equations. For each we validate the high-order method on several test cases. In the final test case, we demonstrate the ability of the method to simulate the acceleration of electrons to relativistic speeds in a simplified test case.

A model-free method for mass spectrometer response correction. [for oxygen consumption and cardiac output calculation

NASA Technical Reports Server (NTRS)

Shykoff, Barbara E.; Swanson, Harvey T.

1987-01-01

A new method for correction of mass spectrometer output signals is described. Response-time distortion is reduced independently of any model of mass spectrometer behavior. The delay of the system is found first from the cross-correlation function of a step change and its response. A two-sided time-domain digital correction filter (deconvolution filter) is generated next from the same step response data using a regression procedure. Other data are corrected using the filter and delay. The mean squared error between a step response and a step is reduced considerably more after the use of a deconvolution filter than after the application of a second-order model correction. O2 consumption and CO2 production values calculated from data corrupted by a simulated dynamic process return to near the uncorrupted values after correction. Although a clean step response or the ensemble average of several responses contaminated with noise is needed for the generation of the filter, random noise of magnitude not above 0.5 percent added to the response to be corrected does not impair the correction severely.

Enhanced Sampling of an Atomic Model with Hybrid Nonequilibrium Molecular Dynamics-Monte Carlo Simulations Guided by a Coarse-Grained Model.

PubMed

Chen, Yunjie; Roux, Benoît

2015-08-11

Molecular dynamics (MD) trajectories based on a classical equation of motion provide a straightforward, albeit somewhat inefficient approach, to explore and sample the configurational space of a complex molecular system. While a broad range of techniques can be used to accelerate and enhance the sampling efficiency of classical simulations, only algorithms that are consistent with the Boltzmann equilibrium distribution yield a proper statistical mechanical computational framework. Here, a multiscale hybrid algorithm relying simultaneously on all-atom fine-grained (FG) and coarse-grained (CG) representations of a system is designed to improve sampling efficiency by combining the strength of nonequilibrium molecular dynamics (neMD) and Metropolis Monte Carlo (MC). This CG-guided hybrid neMD-MC algorithm comprises six steps: (1) a FG configuration of an atomic system is dynamically propagated for some period of time using equilibrium MD; (2) the resulting FG configuration is mapped onto a simplified CG model; (3) the CG model is propagated for a brief time interval to yield a new CG configuration; (4) the resulting CG configuration is used as a target to guide the evolution of the FG system; (5) the FG configuration (from step 1) is driven via a nonequilibrium MD (neMD) simulation toward the CG target; (6) the resulting FG configuration at the end of the neMD trajectory is then accepted or rejected according to a Metropolis criterion before returning to step 1. A symmetric two-ends momentum reversal prescription is used for the neMD trajectories of the FG system to guarantee that the CG-guided hybrid neMD-MC algorithm obeys microscopic detailed balance and rigorously yields the equilibrium Boltzmann distribution. The enhanced sampling achieved with the method is illustrated with a model system with hindered diffusion and explicit-solvent peptide simulations. Illustrative tests indicate that the method can yield a speedup of about 80 times for the model system and up to 21 times for polyalanine and (AAQAA)3 in water.

Enhanced Sampling of an Atomic Model with Hybrid Nonequilibrium Molecular Dynamics—Monte Carlo Simulations Guided by a Coarse-Grained Model

PubMed Central

2015-01-01

Molecular dynamics (MD) trajectories based on a classical equation of motion provide a straightforward, albeit somewhat inefficient approach, to explore and sample the configurational space of a complex molecular system. While a broad range of techniques can be used to accelerate and enhance the sampling efficiency of classical simulations, only algorithms that are consistent with the Boltzmann equilibrium distribution yield a proper statistical mechanical computational framework. Here, a multiscale hybrid algorithm relying simultaneously on all-atom fine-grained (FG) and coarse-grained (CG) representations of a system is designed to improve sampling efficiency by combining the strength of nonequilibrium molecular dynamics (neMD) and Metropolis Monte Carlo (MC). This CG-guided hybrid neMD-MC algorithm comprises six steps: (1) a FG configuration of an atomic system is dynamically propagated for some period of time using equilibrium MD; (2) the resulting FG configuration is mapped onto a simplified CG model; (3) the CG model is propagated for a brief time interval to yield a new CG configuration; (4) the resulting CG configuration is used as a target to guide the evolution of the FG system; (5) the FG configuration (from step 1) is driven via a nonequilibrium MD (neMD) simulation toward the CG target; (6) the resulting FG configuration at the end of the neMD trajectory is then accepted or rejected according to a Metropolis criterion before returning to step 1. A symmetric two-ends momentum reversal prescription is used for the neMD trajectories of the FG system to guarantee that the CG-guided hybrid neMD-MC algorithm obeys microscopic detailed balance and rigorously yields the equilibrium Boltzmann distribution. The enhanced sampling achieved with the method is illustrated with a model system with hindered diffusion and explicit-solvent peptide simulations. Illustrative tests indicate that the method can yield a speedup of about 80 times for the model system and up to 21 times for polyalanine and (AAQAA)3 in water. PMID:26574442

International benchmarking of longitudinal train dynamics simulators: results

NASA Astrophysics Data System (ADS)

Wu, Qing; Spiryagin, Maksym; Cole, Colin; Chang, Chongyi; Guo, Gang; Sakalo, Alexey; Wei, Wei; Zhao, Xubao; Burgelman, Nico; Wiersma, Pier; Chollet, Hugues; Sebes, Michel; Shamdani, Amir; Melzi, Stefano; Cheli, Federico; di Gialleonardo, Egidio; Bosso, Nicola; Zampieri, Nicolò; Luo, Shihui; Wu, Honghua; Kaza, Guy-Léon

2018-03-01

This paper presents the results of the International Benchmarking of Longitudinal Train Dynamics Simulators which involved participation of nine simulators (TABLDSS, UM, CRE-LTS, TDEAS, PoliTo, TsDyn, CARS, BODYSIM and VOCO) from six countries. Longitudinal train dynamics results and computing time of four simulation cases are presented and compared. The results show that all simulators had basic agreement in simulations of locomotive forces, resistance forces and track gradients. The major differences among different simulators lie in the draft gear models. TABLDSS, UM, CRE-LTS, TDEAS, TsDyn and CARS had general agreement in terms of the in-train forces; minor differences exist as reflections of draft gear model variations. In-train force oscillations were observed in VOCO due to the introduction of wheel-rail contact. In-train force instabilities were sometimes observed in PoliTo and BODYSIM due to the velocity controlled transitional characteristics which could have generated unreasonable transitional stiffness. Regarding computing time per train operational second, the following list is in order of increasing computing speed: VOCO, TsDyn, PoliTO, CARS, BODYSIM, UM, TDEAS, CRE-LTS and TABLDSS (fastest); all simulators except VOCO, TsDyn and PoliTo achieved faster speeds than real-time simulations. Similarly, regarding computing time per integration step, the computing speeds in order are: CRE-LTS, VOCO, CARS, TsDyn, UM, TABLDSS and TDEAS (fastest).

CASINO: A Small System Simulator

ERIC Educational Resources Information Center

Christensen, Borge

1978-01-01

This article is a tutorial on writing a simulator--the example used is a casino. The nontechnical, step by step approach is designed to enable even non-programmers to understand the design of such a simulation. (Author)

Finite-element approach to Brownian dynamics of polymers.

PubMed

Cyron, Christian J; Wall, Wolfgang A

2009-12-01

In the last decades simulation tools for Brownian dynamics of polymers have attracted more and more interest. Such simulation tools have been applied to a large variety of problems and accelerated the scientific progress significantly. However, the currently most frequently used explicit bead models exhibit severe limitations, especially with respect to time step size, the necessity of artificial constraints and the lack of a sound mathematical foundation. Here we present a framework for simulations of Brownian polymer dynamics based on the finite-element method. This approach allows simulating a wide range of physical phenomena at a highly attractive computational cost on the basis of a far-developed mathematical background.

Putting mechanisms into crop production models

USDA-ARS?s Scientific Manuscript database

Crop simulation models dynamically predict processes of carbon, nitrogen, and water balance on daily or hourly time-steps to the point of predicting yield and production at crop maturity. A brief history of these models is reviewed, and their level of mechanism for assimilation and respiration, ran...

The management submodel of the Wind Erosion Prediction System

USDA-ARS?s Scientific Manuscript database

The Wind Erosion Prediction System (WEPS) is a process-based, daily time-step, computer model that predicts soil erosion via simulation of the physical processes controlling wind erosion. WEPS is comprised of several individual modules (submodels) that reflect different sets of physical processes, ...

Analysis of longitudinal marginal structural models.

PubMed

Bryan, Jenny; Yu, Zhuo; Van Der Laan, Mark J

2004-07-01

In this article we construct and study estimators of the causal effect of a time-dependent treatment on survival in longitudinal studies. We employ a particular marginal structural model (MSM), proposed by Robins (2000), and follow a general methodology for constructing estimating functions in censored data models. The inverse probability of treatment weighted (IPTW) estimator of Robins et al. (2000) is used as an initial estimator and forms the basis for an improved, one-step estimator that is consistent and asymptotically linear when the treatment mechanism is consistently estimated. We extend these methods to handle informative censoring. The proposed methodology is employed to estimate the causal effect of exercise on mortality in a longitudinal study of seniors in Sonoma County. A simulation study demonstrates the bias of naive estimators in the presence of time-dependent confounders and also shows the efficiency gain of the IPTW estimator, even in the absence such confounding. The efficiency gain of the improved, one-step estimator is demonstrated through simulation.

Remote visual analysis of large turbulence databases at multiple scales

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

Pulido, Jesus; Livescu, Daniel; Kanov, Kalin

The remote analysis and visualization of raw large turbulence datasets is challenging. Current accurate direct numerical simulations (DNS) of turbulent flows generate datasets with billions of points per time-step and several thousand time-steps per simulation. Until recently, the analysis and visualization of such datasets was restricted to scientists with access to large supercomputers. The public Johns Hopkins Turbulence database simplifies access to multi-terabyte turbulence datasets and facilitates the computation of statistics and extraction of features through the use of commodity hardware. In this paper, we present a framework designed around wavelet-based compression for high-speed visualization of large datasets and methodsmore » supporting multi-resolution analysis of turbulence. By integrating common technologies, this framework enables remote access to tools available on supercomputers and over 230 terabytes of DNS data over the Web. Finally, the database toolset is expanded by providing access to exploratory data analysis tools, such as wavelet decomposition capabilities and coherent feature extraction.« less

MIMO channel estimation and evaluation for airborne traffic surveillance in cellular networks

NASA Astrophysics Data System (ADS)

Vahidi, Vahid; Saberinia, Ebrahim

2018-01-01

A channel estimation (CE) procedure based on compressed sensing is proposed to estimate the multiple-input multiple-output sparse channel for traffic data transmission from drones to ground stations. The proposed procedure consists of an offline phase and a real-time phase. In the offline phase, a pilot arrangement method, which considers the interblock and block mutual coherence simultaneously, is proposed. The real-time phase contains three steps. At the first step, it obtains the priori estimate of the channel by block orthogonal matching pursuit; afterward, it utilizes that estimated channel to calculate the linear minimum mean square error of the received pilots. Finally, the block compressive sampling matching pursuit utilizes the enhanced received pilots to estimate the channel more accurately. The performance of the CE procedure is evaluated by simulating the transmission of traffic data through the communication channel and evaluating its fidelity for car detection after demodulation. Simulation results indicate that the proposed CE technique enhances the performance of the car detection in a traffic image considerably.

Remote visual analysis of large turbulence databases at multiple scales

DOE PAGES

Pulido, Jesus; Livescu, Daniel; Kanov, Kalin; ...

2018-06-15

The remote analysis and visualization of raw large turbulence datasets is challenging. Current accurate direct numerical simulations (DNS) of turbulent flows generate datasets with billions of points per time-step and several thousand time-steps per simulation. Until recently, the analysis and visualization of such datasets was restricted to scientists with access to large supercomputers. The public Johns Hopkins Turbulence database simplifies access to multi-terabyte turbulence datasets and facilitates the computation of statistics and extraction of features through the use of commodity hardware. In this paper, we present a framework designed around wavelet-based compression for high-speed visualization of large datasets and methodsmore » supporting multi-resolution analysis of turbulence. By integrating common technologies, this framework enables remote access to tools available on supercomputers and over 230 terabytes of DNS data over the Web. Finally, the database toolset is expanded by providing access to exploratory data analysis tools, such as wavelet decomposition capabilities and coherent feature extraction.« less

An adaptive tau-leaping method for stochastic simulations of reaction-diffusion systems

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

Padgett, Jill M. A.; Ilie, Silvana, E-mail: silvana@ryerson.ca

2016-03-15

Stochastic modelling is critical for studying many biochemical processes in a cell, in particular when some reacting species have low population numbers. For many such cellular processes the spatial distribution of the molecular species plays a key role. The evolution of spatially heterogeneous biochemical systems with some species in low amounts is accurately described by the mesoscopic model of the Reaction-Diffusion Master Equation. The Inhomogeneous Stochastic Simulation Algorithm provides an exact strategy to numerically solve this model, but it is computationally very expensive on realistic applications. We propose a novel adaptive time-stepping scheme for the tau-leaping method for approximating themore » solution of the Reaction-Diffusion Master Equation. This technique combines effective strategies for variable time-stepping with path preservation to reduce the computational cost, while maintaining the desired accuracy. The numerical tests on various examples arising in applications show the improved efficiency achieved by the new adaptive method.« less

Aqueous solvation from the water perspective.

PubMed

Ahmed, Saima; Pasti, Andrea; Fernández-Terán, Ricardo J; Ciardi, Gustavo; Shalit, Andrey; Hamm, Peter

2018-06-21

The response of water re-solvating a charge-transfer dye (deprotonated Coumarin 343) after photoexcitation has been measured by means of transient THz spectroscopy. Two steps of increasing THz absorption are observed, a first ∼10 ps step on the time scale of Debye relaxation of bulk water and a much slower step on a 3.9 ns time scale, the latter of which reflecting heating of the bulk solution upon electronic relaxation of the dye molecules from the S 1 back into the S 0 state. As an additional reference experiment, the hydroxyl vibration of water has been excited directly by a short IR pulse, establishing that the THz signal measures an elevated temperature within ∼1 ps. This result shows that the first step upon dye excitation (10 ps) is not limited by the response time of the THz signal; it rather reflects the reorientation of water molecules in the solvation layer. The apparent discrepancy between the relatively slow reorientation time and the general notion that water is among the fastest solvents with a solvation time in the sub-picosecond regime is discussed. Furthermore, non-equilibrium molecular dynamics simulations have been performed, revealing a close-to-quantitative agreement with experiment, which allows one to disentangle the contribution of heating to the overall THz response from that of water orientation.

A two-step method for developing a control rod program for boiling water reactors

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

Taner, M.S.; Levine, S.H.; Hsiao, M.Y.

1992-01-01

This paper reports on a two-step method that is established for the generation of a long-term control rod program for boiling water reactors (BWRs). The new method assumes a time-variant target power distribution in core depletion. In the new method, the BWR control rod programming is divided into two steps. In step 1, a sequence of optimal, exposure-dependent Haling power distribution profiles is generated, utilizing the spectral shift concept. In step 2, a set of exposure-dependent control rod patterns is developed by using the Haling profiles generated at step 1 as a target. The new method is implemented in amore » computer program named OCTOPUS. The optimization procedure of OCTOPUS is based on the method of approximation programming, in which the SIMULATE-E code is used to determine the nucleonics characteristics of the reactor core state. In a test in cycle length over a time-invariant, target Haling power distribution case because of a moderate application of spectral shift. No thermal limits of the core were violated. The gain in cycle length could be increased further by broadening the extent of the spetral shift.« less

A numerically efficient damping model for acoustic resonances in microfluidic cavities

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

Hahn, P., E-mail: hahnp@ethz.ch; Dual, J.

Bulk acoustic wave devices are typically operated in a resonant state to achieve enhanced acoustic amplitudes and high acoustofluidic forces for the manipulation of microparticles. Among other loss mechanisms related to the structural parts of acoustofluidic devices, damping in the fluidic cavity is a crucial factor that limits the attainable acoustic amplitudes. In the analytical part of this study, we quantify all relevant loss mechanisms related to the fluid inside acoustofluidic micro-devices. Subsequently, a numerical analysis of the time-harmonic visco-acoustic and thermo-visco-acoustic equations is carried out to verify the analytical results for 2D and 3D examples. The damping results aremore » fitted into the framework of classical linear acoustics to set up a numerically efficient device model. For this purpose, all damping effects are combined into an acoustofluidic loss factor. Since some components of the acoustofluidic loss factor depend on the acoustic mode shape in the fluid cavity, we propose a two-step simulation procedure. In the first step, the loss factors are deduced from the simulated mode shape. Subsequently, a second simulation is invoked, taking all losses into account. Owing to its computational efficiency, the presented numerical device model is of great relevance for the simulation of acoustofluidic particle manipulation by means of acoustic radiation forces or acoustic streaming. For the first time, accurate 3D simulations of realistic micro-devices for the quantitative prediction of pressure amplitudes and the related acoustofluidic forces become feasible.« less

Scalability Test of Multiscale Fluid-Platelet Model for Three Top Supercomputers

PubMed Central

Zhang, Peng; Zhang, Na; Gao, Chao; Zhang, Li; Gao, Yuxiang; Deng, Yuefan; Bluestein, Danny

2016-01-01

We have tested the scalability of three supercomputers: the Tianhe-2, Stampede and CS-Storm with multiscale fluid-platelet simulations, in which a highly-resolved and efficient numerical model for nanoscale biophysics of platelets in microscale viscous biofluids is considered. Three experiments involving varying problem sizes were performed: Exp-S: 680,718-particle single-platelet; Exp-M: 2,722,872-particle 4-platelet; and Exp-L: 10,891,488-particle 16-platelet. Our implementations of multiple time-stepping (MTS) algorithm improved the performance of single time-stepping (STS) in all experiments. Using MTS, our model achieved the following simulation rates: 12.5, 25.0, 35.5 μs/day for Exp-S and 9.09, 6.25, 14.29 μs/day for Exp-M on Tianhe-2, CS-Storm 16-K80 and Stampede K20. The best rate for Exp-L was 6.25 μs/day for Stampede. Utilizing current advanced HPC resources, the simulation rates achieved by our algorithms bring within reach performing complex multiscale simulations for solving vexing problems at the interface of biology and engineering, such as thrombosis in blood flow which combines millisecond-scale hematology with microscale blood flow at resolutions of micro-to-nanoscale cellular components of platelets. This study of testing the performance characteristics of supercomputers with advanced computational algorithms that offer optimal trade-off to achieve enhanced computational performance serves to demonstrate that such simulations are feasible with currently available HPC resources. PMID:27570250

Time domain simulation of the response of geometrically nonlinear panels subjected to random loading

NASA Technical Reports Server (NTRS)

Moyer, E. Thomas, Jr.

1988-01-01

The response of composite panels subjected to random pressure loads large enough to cause geometrically nonlinear responses is studied. A time domain simulation is employed to solve the equations of motion. An adaptive time stepping algorithm is employed to minimize intermittent transients. A modified algorithm for the prediction of response spectral density is presented which predicts smooth spectral peaks for discrete time histories. Results are presented for a number of input pressure levels and damping coefficients. Response distributions are calculated and compared with the analytical solution of the Fokker-Planck equations. RMS response is reported as a function of input pressure level and damping coefficient. Spectral densities are calculated for a number of examples.

Model based design introduction: modeling game controllers to microprocessor architectures

NASA Astrophysics Data System (ADS)

Jungwirth, Patrick; Badawy, Abdel-Hameed

2017-04-01

We present an introduction to model based design. Model based design is a visual representation, generally a block diagram, to model and incrementally develop a complex system. Model based design is a commonly used design methodology for digital signal processing, control systems, and embedded systems. Model based design's philosophy is: to solve a problem - a step at a time. The approach can be compared to a series of steps to converge to a solution. A block diagram simulation tool allows a design to be simulated with real world measurement data. For example, if an analog control system is being upgraded to a digital control system, the analog sensor input signals can be recorded. The digital control algorithm can be simulated with the real world sensor data. The output from the simulated digital control system can then be compared to the old analog based control system. Model based design can compared to Agile software develop. The Agile software development goal is to develop working software in incremental steps. Progress is measured in completed and tested code units. Progress is measured in model based design by completed and tested blocks. We present a concept for a video game controller and then use model based design to iterate the design towards a working system. We will also describe a model based design effort to develop an OS Friendly Microprocessor Architecture based on the RISC-V.

Prediction of Land use changes using CA in GIS Environment

NASA Astrophysics Data System (ADS)

Kiavarz Moghaddam, H.; Samadzadegan, F.

2009-04-01

Urban growth is a typical self-organized system that results from the interaction between three defined systems; developed urban system, natural non-urban system and planned urban system. Urban growth simulation for an artificial city is carried out first. It evaluates a number of urban sprawl parameters including the size and shape of neighborhood besides testing different types of constraints on urban growth simulation. The results indicate that circular-type neighborhood shows smoother but faster urban growth as compared to nine-cell Moore neighborhood. Cellular Automata is proved to be very efficient in simulating the urban growth simulation over time. The strength of this technology comes from the ability of urban modeler to implement the growth simulation model, evaluating the results and presenting the output simulation results in visual interpretable environment. Artificial city simulation model provides an excellent environment to test a number of simulation parameters such as neighborhood influence on growth results and constraints role in driving the urban growth .Also, CA rules definition is critical stage in simulating the urban growth pattern in a close manner to reality. CA urban growth simulation and prediction of Tehran over the last four decades succeeds to simulate specified tested growth years at a high accuracy level. Some real data layer have been used in the CA simulation training phase such as 1995 while others used for testing the prediction results such as 2002. Tuning the CA growth rules is important through comparing the simulated images with the real data to obtain feedback. An important notice is that CA rules need also to be modified over time to adapt to the urban growth pattern. The evaluation method used on region basis has its advantage in covering the spatial distribution component of the urban growth process. Next step includes running the developed CA simulation over classified raster data for three years in a developed ArcGIS extention. A set of crisp rules are defined and calibrated based on real urban growth pattern. Uncertainty analysis is performed to evaluate the accuracy of the simulated results as compared to the historical real data. Evaluation shows promising results represented by the high average accuracies achieved. The average accuracy for the predicted growth images 1964 and 2002 is over 80 %. Modifying CA growth rules over time to match the growth pattern changes is important to obtain accurate simulation. This modification is based on the urban growth relationship for Tehran over time as can be seen in the historical raster data. The feedback obtained from comparing the simulated and real data is crucial in identifying the optimal set of CA rules for reliable simulation and calibrating growth steps.

Solar-based navigation for robotic explorers

NASA Astrophysics Data System (ADS)

Shillcutt, Kimberly Jo

2000-12-01

This thesis introduces the application of solar position and shadowing information to robotic exploration. Power is a critical resource for robots with remote, long-term missions, so this research focuses on the power generation capabilities of robotic explorers during navigational tasks, in addition to power consumption. Solar power is primarily considered, with the possibility of wind power also contemplated. Information about the environment, including the solar ephemeris, terrain features, time of day, and surface location, is incorporated into a planning structure, allowing robots to accurately predict shadowing and thus potential costs and gains during navigational tasks. By evaluating its potential to generate and expend power, a robot can extend its lifetime and accomplishments. The primary tasks studied are coverage patterns, with a variety of plans developed for this research. The use of sun, terrain and temporal information also enables new capabilities of identifying and following sun-synchronous and sun-seeking paths. Digital elevation maps are combined with an ephemeris algorithm to calculate the altitude and azimuth of the sun from surface locations, and to identify and map shadows. Solar navigation path simulators use this information to perform searches through two-dimensional space, while considering temporal changes. Step by step simulations of coverage patterns also incorporate time in addition to location. Evaluations of solar and wind power generation, power consumption, area coverage, area overlap, and time are generated for sets of coverage patterns, with on-board environmental information linked to the simulations. This research is implemented on the Nomad robot for the Robotic Antarctic Meteorite Search. Simulators have been developed for coverage pattern tests, as well as for sun-synchronous and sun-seeking path searches. Results of field work and simulations are reported and analyzed, with demonstrated improvements in efficiency, productivity and lifetime of robotic explorers, along with new solar navigation abilities.

Seismoelectric numerical modeling on a grid

USGS Publications Warehouse

Haines, S.S.; Pride, S.R.

2006-01-01

Our finite-difference algorithm provides a new method for simulating how seismic waves in arbitrarily heterogeneous porous media generate electric fields through an electrokinetic mechanism called seismoelectric coupling. As the first step in our simulations, we calculate relative pore-fluid/grain-matrix displacement by using existing poroelastic theory. We then calculate the electric current resulting from the grain/fluid displacement by using seismoelectric coupling theory. This electrofiltration current acts as a source term in Poisson's equation, which then allows us to calculate the electric potential distribution. We can safely neglect induction effects in our simulations because the model area is within the electrostatic near field for the depth of investigation (tens to hundreds of meters) and the frequency ranges (10 Hz to 1 kHz) of interest for shallow seismoelectric surveys.We can independently calculate the electric-potential distribution for each time step in the poroelastic simulation without loss of accuracy because electro-osmotic feedback (fluid flow that is perturbed by generated electric fields) is at least 105 times smaller than flow that is driven by fluid-pressure gradients and matrix acceleration, and is therefore negligible. Our simulations demonstrate that, distinct from seismic reflections, the seismoelectric interface response from a thin layer (at least as thin as one-twentieth of the seismic wavelength) is considerably stronger than the response from a single interface. We find that the interface response amplitude decreases as the lateral extent of a layer decreases below the width of the first Fresnel zone. We conclude, on the basis of our modeling results and of field results published elsewhere, that downhole and/or crosswell survey geometries and time-lapse applications are particularly well suited to the seismoelectric method. ?? 2006 Society of Exploration Geophysicists.

Mechanistic simulation of batch acetone-butanol-ethanol (ABE) fermentation with in situ gas stripping using Aspen Plus™.

PubMed

Darkwah, Kwabena; Nokes, Sue E; Seay, Jeffrey R; Knutson, Barbara L

2018-05-22

Process simulations of batch fermentations with in situ product separation traditionally decouple these interdependent steps by simulating a separate "steady state" continuous fermentation and separation units. In this study, an integrated batch fermentation and separation process was simulated for a model system of acetone-butanol-ethanol (ABE) fermentation with in situ gas stripping, such that the fermentation kinetics are linked in real-time to the gas stripping process. A time-dependent cell growth, substrate utilization, and product production is translated to an Aspen Plus batch reactor. This approach capitalizes on the phase equilibria calculations of Aspen Plus to predict the effect of stripping on the ABE fermentation kinetics. The product profiles of the integrated fermentation and separation are shown to be sensitive to gas flow rate, unlike separate steady state fermentation and separation simulations. This study demonstrates the importance of coupled fermentation and separation simulation approaches for the systematic analyses of unsteady state processes.

Dynamic Simulation of a Helium Liquefier

NASA Astrophysics Data System (ADS)

Maekawa, R.; Ooba, K.; Nobutoki, M.; Mito, T.

2004-06-01

Dynamic behavior of a helium liquefier has been studied in detail with a Cryogenic Process REal-time SimulaTor (C-PREST) at the National Institute for Fusion Science (NIFS). The C-PREST is being developed to integrate large-scale helium cryogenic plant design, operation and maintenance for optimum process establishment. As a first step of simulations of cooldown to 4.5 K with the helium liquefier model is conducted, which provides a plant-process validation platform. The helium liquefier consists of seven heat exchangers, a liquid-nitrogen (LN2) precooler, two expansion turbines and a liquid-helium (LHe) reservoir. Process simulations are fulfilled with sequence programs, which were implemented with C-PREST based on an existing liquefier operation. The interactions of a JT valve, a JT-bypass valve and a reservoir-return valve have been dynamically simulated. The paper discusses various aspects of refrigeration process simulation, including its difficulties such as a balance between complexity of the adopted models and CPU time.

A Simulation Optimization Approach to Epidemic Forecasting

PubMed Central

Nsoesie, Elaine O.; Beckman, Richard J.; Shashaani, Sara; Nagaraj, Kalyani S.; Marathe, Madhav V.

2013-01-01

Reliable forecasts of influenza can aid in the control of both seasonal and pandemic outbreaks. We introduce a simulation optimization (SIMOP) approach for forecasting the influenza epidemic curve. This study represents the final step of a project aimed at using a combination of simulation, classification, statistical and optimization techniques to forecast the epidemic curve and infer underlying model parameters during an influenza outbreak. The SIMOP procedure combines an individual-based model and the Nelder-Mead simplex optimization method. The method is used to forecast epidemics simulated over synthetic social networks representing Montgomery County in Virginia, Miami, Seattle and surrounding metropolitan regions. The results are presented for the first four weeks. Depending on the synthetic network, the peak time could be predicted within a 95% CI as early as seven weeks before the actual peak. The peak infected and total infected were also accurately forecasted for Montgomery County in Virginia within the forecasting period. Forecasting of the epidemic curve for both seasonal and pandemic influenza outbreaks is a complex problem, however this is a preliminary step and the results suggest that more can be achieved in this area. PMID:23826222

A Simulation Optimization Approach to Epidemic Forecasting.

PubMed

Nsoesie, Elaine O; Beckman, Richard J; Shashaani, Sara; Nagaraj, Kalyani S; Marathe, Madhav V

2013-01-01

Reliable forecasts of influenza can aid in the control of both seasonal and pandemic outbreaks. We introduce a simulation optimization (SIMOP) approach for forecasting the influenza epidemic curve. This study represents the final step of a project aimed at using a combination of simulation, classification, statistical and optimization techniques to forecast the epidemic curve and infer underlying model parameters during an influenza outbreak. The SIMOP procedure combines an individual-based model and the Nelder-Mead simplex optimization method. The method is used to forecast epidemics simulated over synthetic social networks representing Montgomery County in Virginia, Miami, Seattle and surrounding metropolitan regions. The results are presented for the first four weeks. Depending on the synthetic network, the peak time could be predicted within a 95% CI as early as seven weeks before the actual peak. The peak infected and total infected were also accurately forecasted for Montgomery County in Virginia within the forecasting period. Forecasting of the epidemic curve for both seasonal and pandemic influenza outbreaks is a complex problem, however this is a preliminary step and the results suggest that more can be achieved in this area.

A Highly Parallelized Special-Purpose Computer for Many-Body Simulations with an Arbitrary Central Force: MD-GRAPE

NASA Astrophysics Data System (ADS)

Fukushige, Toshiyuki; Taiji, Makoto; Makino, Junichiro; Ebisuzaki, Toshikazu; Sugimoto, Daiichiro

1996-09-01

We have developed a parallel, pipelined special-purpose computer for N-body simulations, MD-GRAPE (for "GRAvity PipE"). In gravitational N- body simulations, almost all computing time is spent on the calculation of interactions between particles. GRAPE is specialized hardware to calculate these interactions. It is used with a general-purpose front-end computer that performs all calculations other than the force calculation. MD-GRAPE is the first parallel GRAPE that can calculate an arbitrary central force. A force different from a pure 1/r potential is necessary for N-body simulations with periodic boundary conditions using the Ewald or particle-particle/particle-mesh (P^3^M) method. MD-GRAPE accelerates the calculation of particle-particle force for these algorithms. An MD- GRAPE board has four MD chips and its peak performance is 4.2 GFLOPS. On an MD-GRAPE board, a cosmological N-body simulation takes 6O0(N/10^6^)^3/2^ s per step for the Ewald method, where N is the number of particles, and would take 24O(N/10^6^) s per step for the P^3^M method, in a uniform distribution of particles.

CaloGAN: Simulating 3D high energy particle showers in multilayer electromagnetic calorimeters with generative adversarial networks

NASA Astrophysics Data System (ADS)

Paganini, Michela; de Oliveira, Luke; Nachman, Benjamin

2018-01-01

The precise modeling of subatomic particle interactions and propagation through matter is paramount for the advancement of nuclear and particle physics searches and precision measurements. The most computationally expensive step in the simulation pipeline of a typical experiment at the Large Hadron Collider (LHC) is the detailed modeling of the full complexity of physics processes that govern the motion and evolution of particle showers inside calorimeters. We introduce CaloGAN, a new fast simulation technique based on generative adversarial networks (GANs). We apply these neural networks to the modeling of electromagnetic showers in a longitudinally segmented calorimeter and achieve speedup factors comparable to or better than existing full simulation techniques on CPU (100 ×-1000 × ) and even faster on GPU (up to ˜105× ). There are still challenges for achieving precision across the entire phase space, but our solution can reproduce a variety of geometric shower shape properties of photons, positrons, and charged pions. This represents a significant stepping stone toward a full neural network-based detector simulation that could save significant computing time and enable many analyses now and in the future.

A dataset of future daily weather data for crop modelling over Europe derived from climate change scenarios

NASA Astrophysics Data System (ADS)

Duveiller, G.; Donatelli, M.; Fumagalli, D.; Zucchini, A.; Nelson, R.; Baruth, B.

2017-02-01

Coupled atmosphere-ocean general circulation models (GCMs) simulate different realizations of possible future climates at global scale under contrasting scenarios of land-use and greenhouse gas emissions. Such data require several additional processing steps before it can be used to drive impact models. Spatial downscaling, typically by regional climate models (RCM), and bias-correction are two such steps that have already been addressed for Europe. Yet, the errors in resulting daily meteorological variables may be too large for specific model applications. Crop simulation models are particularly sensitive to these inconsistencies and thus require further processing of GCM-RCM outputs. Moreover, crop models are often run in a stochastic manner by using various plausible weather time series (often generated using stochastic weather generators) to represent climate time scale for a period of interest (e.g. 2000 ± 15 years), while GCM simulations typically provide a single time series for a given emission scenario. To inform agricultural policy-making, data on near- and medium-term decadal time scale is mostly requested, e.g. 2020 or 2030. Taking a sample of multiple years from these unique time series to represent time horizons in the near future is particularly problematic because selecting overlapping years may lead to spurious trends, creating artefacts in the results of the impact model simulations. This paper presents a database of consolidated and coherent future daily weather data for Europe that addresses these problems. Input data consist of daily temperature and precipitation from three dynamically downscaled and bias-corrected regional climate simulations of the IPCC A1B emission scenario created within the ENSEMBLES project. Solar radiation is estimated from temperature based on an auto-calibration procedure. Wind speed and relative air humidity are collected from historical series. From these variables, reference evapotranspiration and vapour pressure deficit are estimated ensuring consistency within daily records. The weather generator ClimGen is then used to create 30 synthetic years of all variables to characterize the time horizons of 2000, 2020 and 2030, which can readily be used for crop modelling studies.

EnergyPlus Run Time Analysis

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

Hong, Tianzhen; Buhl, Fred; Haves, Philip

2008-09-20

EnergyPlus is a new generation building performance simulation program offering many new modeling capabilities and more accurate performance calculations integrating building components in sub-hourly time steps. However, EnergyPlus runs much slower than the current generation simulation programs. This has become a major barrier to its widespread adoption by the industry. This paper analyzed EnergyPlus run time from comprehensive perspectives to identify key issues and challenges of speeding up EnergyPlus: studying the historical trends of EnergyPlus run time based on the advancement of computers and code improvements to EnergyPlus, comparing EnergyPlus with DOE-2 to understand and quantify the run time differences,more » identifying key simulation settings and model features that have significant impacts on run time, and performing code profiling to identify which EnergyPlus subroutines consume the most amount of run time. This paper provides recommendations to improve EnergyPlus run time from the modeler?s perspective and adequate computing platforms. Suggestions of software code and architecture changes to improve EnergyPlus run time based on the code profiling results are also discussed.« less

Multiple time step integrators in ab initio molecular dynamics.

PubMed

Luehr, Nathan; Markland, Thomas E; Martínez, Todd J

2014-02-28

Multiple time-scale algorithms exploit the natural separation of time-scales in chemical systems to greatly accelerate the efficiency of molecular dynamics simulations. Although the utility of these methods in systems where the interactions are described by empirical potentials is now well established, their application to ab initio molecular dynamics calculations has been limited by difficulties associated with splitting the ab initio potential into fast and slowly varying components. Here we present two schemes that enable efficient time-scale separation in ab initio calculations: one based on fragment decomposition and the other on range separation of the Coulomb operator in the electronic Hamiltonian. We demonstrate for both water clusters and a solvated hydroxide ion that multiple time-scale molecular dynamics allows for outer time steps of 2.5 fs, which are as large as those obtained when such schemes are applied to empirical potentials, while still allowing for bonds to be broken and reformed throughout the dynamics. This permits computational speedups of up to 4.4x, compared to standard Born-Oppenheimer ab initio molecular dynamics with a 0.5 fs time step, while maintaining the same energy conservation and accuracy.

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

NASA Astrophysics Data System (ADS)

Fu, Chuan

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

An iterative method for hydrodynamic interactions in Brownian dynamics simulations of polymer dynamics

NASA Astrophysics Data System (ADS)

Miao, Linling; Young, Charles D.; Sing, Charles E.

2017-07-01

Brownian Dynamics (BD) simulations are a standard tool for understanding the dynamics of polymers in and out of equilibrium. Quantitative comparison can be made to rheological measurements of dilute polymer solutions, as well as direct visual observations of fluorescently labeled DNA. The primary computational challenge with BD is the expensive calculation of hydrodynamic interactions (HI), which are necessary to capture physically realistic dynamics. The full HI calculation, performed via a Cholesky decomposition every time step, scales with the length of the polymer as O(N3). This limits the calculation to a few hundred simulated particles. A number of approximations in the literature can lower this scaling to O(N2 - N2.25), and explicit solvent methods scale as O(N); however both incur a significant constant per-time step computational cost. Despite this progress, there remains a need for new or alternative methods of calculating hydrodynamic interactions; large polymer chains or semidilute polymer solutions remain computationally expensive. In this paper, we introduce an alternative method for calculating approximate hydrodynamic interactions. Our method relies on an iterative scheme to establish self-consistency between a hydrodynamic matrix that is averaged over simulation and the hydrodynamic matrix used to run the simulation. Comparison to standard BD simulation and polymer theory results demonstrates that this method quantitatively captures both equilibrium and steady-state dynamics after only a few iterations. The use of an averaged hydrodynamic matrix allows the computationally expensive Brownian noise calculation to be performed infrequently, so that it is no longer the bottleneck of the simulation calculations. We also investigate limitations of this conformational averaging approach in ring polymers.

First Steps Toward Incorporating Image Based Diagnostics Into Particle Accelerator Control Systems Using Convolutional Neural Networks

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

Edelen, A. L.; Biedron, S. G.; Milton, S. V.

At present, a variety of image-based diagnostics are used in particle accelerator systems. Often times, these are viewed by a human operator who then makes appropriate adjustments to the machine. Given recent advances in using convolutional neural networks (CNNs) for image processing, it should be possible to use image diagnostics directly in control routines (NN-based or otherwise). This is especially appealing for non-intercepting diagnostics that could run continuously during beam operation. Here, we show results of a first step toward implementing such a controller: our trained CNN can predict multiple simulated downstream beam parameters at the Fermilab Accelerator Science andmore » Technology (FAST) facility's low energy beamline using simulated virtual cathode laser images, gun phases, and solenoid strengths.« less

SU-F-T-99: Data Visualization From a Treatment Planning Tracking System for Radiation Oncology

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

Cline, K; Kabat, C; Li, Y

2016-06-15

Purpose: A treatment planning process tracker database with input forms and a TV-viewable display webpage was developed and implemented in our clinic to collect time data points throughout the process. Tracking plan times is important because it directly affects the patient quality of care. Simply, the longer a patient waits after their initial simulation CT for treatment to begin, the more time the cancer has to progress. The tracker helps to drive workflow through the clinic, while the data collected can be used to understand and manage the process to find and eliminate inefficiencies. Methods: The overall process steps trackedmore » are CT-simulation, mark patient, draw normal contours, draw target volumes, create plan, and review/approve plan. Time stamps for task completion were extracted and used to generate a set of clinic metrics, among which include average time for each step in the process split apart by type of treatment, average time to completion for plans started in a given week, and individual overall completion time per plan. Results: Trends have been tracked for fourteen weeks of clinical data (196 plans). On average, drawing normal contours and target volumes is taking 2–5 times as long as creating the plan itself. This is potentially an issue because it could mean the process is taking too long initially, and it could be forcing the planning step to be done in a short amount of time. We also saw from our graphs that there appears to be no clear trend on the average amount of time per plan week-to-week. Conclusion: A tracker of this type has the potential to provide insight into how time is utilized in our clinic. By equipping our dosimetrists, radiation oncologists, and physicists with individualized metric sets, the tracker can help provide visibility and drive workflow. Funded in part by CPRIT (RP140105).« less

Corrected simulations for one-dimensional diffusion processes with naturally occurring boundaries.

PubMed

Shafiey, Hassan; Gan, Xinjun; Waxman, David

2017-11-01

To simulate a diffusion process, a usual approach is to discretize the time in the associated stochastic differential equation. This is the approach used in the Euler method. In the present work we consider a one-dimensional diffusion process where the terms occurring, within the stochastic differential equation, prevent the process entering a region. The outcome is a naturally occurring boundary (which may be absorbing or reflecting). A complication occurs in a simulation of this situation. The term involving a random variable, within the discretized stochastic differential equation, may take a trajectory across the boundary into a "forbidden region." The naive way of dealing with this problem, which we refer to as the "standard" approach, is simply to reset the trajectory to the boundary, based on the argument that crossing the boundary actually signifies achieving the boundary. In this work we show, within the framework of the Euler method, that such resetting introduces a spurious force into the original diffusion process. This force may have a significant influence on trajectories that come close to a boundary. We propose a corrected numerical scheme, for simulating one-dimensional diffusion processes with naturally occurring boundaries. This involves correcting the standard approach, so that an exact property of the diffusion process is precisely respected. As a consequence, the proposed scheme does not introduce a spurious force into the dynamics. We present numerical test cases, based on exactly soluble one-dimensional problems with one or two boundaries, which suggest that, for a given value of the discrete time step, the proposed scheme leads to substantially more accurate results than the standard approach. Alternatively, the standard approach needs considerably more computation time to obtain a comparable level of accuracy to the proposed scheme, because the standard approach requires a significantly smaller time step.

Corrected simulations for one-dimensional diffusion processes with naturally occurring boundaries

NASA Astrophysics Data System (ADS)

Shafiey, Hassan; Gan, Xinjun; Waxman, David

2017-11-01

To simulate a diffusion process, a usual approach is to discretize the time in the associated stochastic differential equation. This is the approach used in the Euler method. In the present work we consider a one-dimensional diffusion process where the terms occurring, within the stochastic differential equation, prevent the process entering a region. The outcome is a naturally occurring boundary (which may be absorbing or reflecting). A complication occurs in a simulation of this situation. The term involving a random variable, within the discretized stochastic differential equation, may take a trajectory across the boundary into a "forbidden region." The naive way of dealing with this problem, which we refer to as the "standard" approach, is simply to reset the trajectory to the boundary, based on the argument that crossing the boundary actually signifies achieving the boundary. In this work we show, within the framework of the Euler method, that such resetting introduces a spurious force into the original diffusion process. This force may have a significant influence on trajectories that come close to a boundary. We propose a corrected numerical scheme, for simulating one-dimensional diffusion processes with naturally occurring boundaries. This involves correcting the standard approach, so that an exact property of the diffusion process is precisely respected. As a consequence, the proposed scheme does not introduce a spurious force into the dynamics. We present numerical test cases, based on exactly soluble one-dimensional problems with one or two boundaries, which suggest that, for a given value of the discrete time step, the proposed scheme leads to substantially more accurate results than the standard approach. Alternatively, the standard approach needs considerably more computation time to obtain a comparable level of accuracy to the proposed scheme, because the standard approach requires a significantly smaller time step.

Multigrid methods with space–time concurrency

DOE PAGES

Falgout, R. D.; Friedhoff, S.; Kolev, Tz. V.; ...

2017-10-06

Here, we consider the comparison of multigrid methods for parabolic partial differential equations that allow space–time concurrency. With current trends in computer architectures leading towards systems with more, but not faster, processors, space–time concurrency is crucial for speeding up time-integration simulations. In contrast, traditional time-integration techniques impose serious limitations on parallel performance due to the sequential nature of the time-stepping approach, allowing spatial concurrency only. This paper considers the three basic options of multigrid algorithms on space–time grids that allow parallelism in space and time: coarsening in space and time, semicoarsening in the spatial dimensions, and semicoarsening in the temporalmore » dimension. We develop parallel software and performance models to study the three methods at scales of up to 16K cores and introduce an extension of one of them for handling multistep time integration. We then discuss advantages and disadvantages of the different approaches and their benefit compared to traditional space-parallel algorithms with sequential time stepping on modern architectures.« less

Multigrid methods with space–time concurrency

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

Falgout, R. D.; Friedhoff, S.; Kolev, Tz. V.

Here, we consider the comparison of multigrid methods for parabolic partial differential equations that allow space–time concurrency. With current trends in computer architectures leading towards systems with more, but not faster, processors, space–time concurrency is crucial for speeding up time-integration simulations. In contrast, traditional time-integration techniques impose serious limitations on parallel performance due to the sequential nature of the time-stepping approach, allowing spatial concurrency only. This paper considers the three basic options of multigrid algorithms on space–time grids that allow parallelism in space and time: coarsening in space and time, semicoarsening in the spatial dimensions, and semicoarsening in the temporalmore » dimension. We develop parallel software and performance models to study the three methods at scales of up to 16K cores and introduce an extension of one of them for handling multistep time integration. We then discuss advantages and disadvantages of the different approaches and their benefit compared to traditional space-parallel algorithms with sequential time stepping on modern architectures.« less

Flowfield predictions for multiple body launch vehicles

NASA Technical Reports Server (NTRS)

Deese, Jerry E.; Pavish, D. L.; Johnson, Jerry G.; Agarwal, Ramesh K.; Soni, Bharat K.

1992-01-01

A method is developed for simulating inviscid and viscous flow around multicomponent launch vehicles. Grids are generated by the GENIE general-purpose grid-generation code, and the flow solver is a finite-volume Runge-Kutta time-stepping method. Turbulence effects are simulated using Baldwin and Lomax (1978) turbulence model. Calculations are presented for three multibody launch vehicle configurations: one with two small-diameter solid motors, one with nine small-diameter solid motors, and one with three large-diameter solid motors.

User's instructions for the cardiovascular Walters model

NASA Technical Reports Server (NTRS)

Croston, R. C.

1973-01-01

The model is a combined, steady-state cardiovascular and thermal model. It was originally developed for interactive use, but was converted to batch mode simulation for the Sigma 3 computer. The model has the purpose to compute steady-state circulatory and thermal variables in response to exercise work loads and environmental factors. During a computer simulation run, several selected variables are printed at each time step. End conditions are also printed at the completion of the run.

Tempo: A Toolkit for the Timed Input/Output Automata Formalism

DTIC Science & Technology

2008-01-30

generation of distributed code from specifications. F .4.3 [Formal Languages]: Tempo;, D.3 [Programming Many distributed systems involve a combination of...and require The chek (i) transition is enabled when process i’s program the simulator to check the assertions after every single step counter is set to...output foo (n:Int) The Tempo simulator addresses this issue by putting the states x: Int : = 10;transitions modeler in charge of resolving the non

Verlet scheme non-conservativeness for simulation of spherical particles collisional dynamics and method of its compensation

NASA Astrophysics Data System (ADS)

Savin, Andrei V.; Smirnov, Petr G.

2018-05-01

Simulation of collisional dynamics of a large ensemble of monodisperse particles by the method of discrete elements is considered. Verle scheme is used for integration of the equations of motion. Non-conservativeness of the finite-difference scheme is discovered depending on the time step, which is equivalent to a pure-numerical energy source appearance in the process of collision. Compensation method for the source is proposed and tested.

Numerical Issues Associated with Compensating and Competing Processes in Climate Models: an Example from ECHAM-HAM

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

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

2013-06-26

The purpose of this paper is to draw attention to the need for appropriate numerical techniques to represent process interactions in climate models. In two versions of the ECHAM-HAM model, different time integration methods are used to solve the sulfuric acid (H2SO4) gas evolution equation, which lead to substantially different results in the H2SO4 gas concentration and the aerosol nucleation rate. Using convergence tests and sensitivity simulations performed with various time stepping schemes, it is confirmed that numerical errors in the second model version are significantly smaller than those in version one. The use of sequential operator splitting in combinationmore » with long time step is identified as the main reason for the large systematic biases in the old model. The remaining errors in version two in the nucleation rate, related to the competition between condensation and nucleation, have a clear impact on the simulated concentration of cloud condensation nuclei in the lower troposphere. These errors can be significantly reduced by employing an implicit solver that handles production, condensation and nucleation at the same time. Lessons learned in this work underline the need for more caution when treating multi-time-scale problems involving compensating and competing processes, a common occurrence in current climate models.« less

Development of a human cadaver model for training in laparoscopic donor nephrectomy.

PubMed

Sutton, Erica R H; Billeter, Adrian; Druen, Devin; Roberts, Henry; Rice, Jonathan

2017-06-01

The organ procurement network recommends a surgeon record 15 cases as surgeon or assistant for laparoscopic donor nephrectomies (LDN) prior to independent practice. The literature suggests that the learning curve for improved perioperative and patient outcomes is closer to 35 cases. In this article, we describe our development of a model utilizing fresh tissue and objective, quantifiable endpoints to document surgical progress, and efficiency in each of the major steps involved in LDN. Phase I of model development focused on the modifications necessary to maintain visualization for laparoscopic surgery in a human cadaver. Phase II tested proposed learner-based metrics of procedural competency for multiport LDN by timing procedural steps of LDN in a novice learner. Phases I and II required 12 and nine cadavers, with a total of 35 kidneys utilized. The following metrics improved with trial number for multiport LDN: time taken for dissection of the gonadal vein, ureter, renal hilum, adrenal and lumbrical veins, simulated warm ischemic time (WIT), and operative time. Human cadavers can be used for training in LDN as evidenced by improvements in timed learner-based metrics. This simulation-based model fills a gap in available training options for surgeons. © 2017 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Unexpected Reaction Pathway for butyrylcholinesterase-catalyzed inactivation of “hunger hormone” ghrelin

NASA Astrophysics Data System (ADS)

Yao, Jianzhuang; Yuan, Yaxia; Zheng, Fang; Zhan, Chang-Guo

2016-02-01

Extensive computational modeling and simulations have been carried out, in the present study, to uncover the fundamental reaction pathway for butyrylcholinesterase (BChE)-catalyzed hydrolysis of ghrelin, demonstrating that the acylation process of BChE-catalyzed hydrolysis of ghrelin follows an unprecedented single-step reaction pathway and the single-step acylation process is rate-determining. The free energy barrier (18.8 kcal/mol) calculated for the rate-determining step is reasonably close to the experimentally-derived free energy barrier (~19.4 kcal/mol), suggesting that the obtained mechanistic insights are reasonable. The single-step reaction pathway for the acylation is remarkably different from the well-known two-step acylation reaction pathway for numerous ester hydrolysis reactions catalyzed by a serine esterase. This is the first time demonstrating that a single-step reaction pathway is possible for an ester hydrolysis reaction catalyzed by a serine esterase and, therefore, one no longer can simply assume that the acylation process must follow the well-known two-step reaction pathway.

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

NASA Astrophysics Data System (ADS)

Wang, Jinting; Lu, Liqiao; Zhu, Fei

2018-01-01

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

PROPAGATOR: a synchronous stochastic wildfire propagation model with distributed computation engine

NASA Astrophysics Data System (ADS)

D´Andrea, M.; Fiorucci, P.; Biondi, G.; Negro, D.

2012-04-01

PROPAGATOR is a stochastic model of forest fire spread, useful as a rapid method for fire risk assessment. The model is based on a 2D stochastic cellular automaton. The domain of simulation is discretized using a square regular grid with cell size of 20x20 meters. The model uses high-resolution information such as elevation and type of vegetation on the ground. Input parameters are wind direction, speed and the ignition point of fire. The simulation of fire propagation is done via a stochastic mechanism of propagation between a burning cell and a non-burning cell belonging to its neighbourhood, i.e. the 8 adjacent cells in the rectangular grid. The fire spreads from one cell to its neighbours with a certain base probability, defined using vegetation types of two adjacent cells, and modified by taking into account the slope between them, wind direction and speed. The simulation is synchronous, and takes into account the time needed by the burning fire to cross each cell. Vegetation cover, slope, wind speed and direction affect the fire-propagation speed from cell to cell. The model simulates several mutually independent realizations of the same stochastic fire propagation process. Each of them provides a map of the area burned at each simulation time step. Propagator simulates self-extinction of the fire, and the propagation process continues until at least one cell of the domain is burning in each realization. The output of the model is a series of maps representing the probability of each cell of the domain to be affected by the fire at each time-step: these probabilities are obtained by evaluating the relative frequency of ignition of each cell with respect to the complete set of simulations. Propagator is available as a module in the OWIS (Opera Web Interfaces) system. The model simulation runs on a dedicated server and it is remote controlled from the client program, NAZCA. Ignition points of the simulation can be selected directly in a high-resolution, three-dimensional graphical representation of the Italian territory within NAZCA. The other simulation parameters, namely wind speed and direction, number of simulations, computing grid size and temporal resolution, can be selected from within the program interface. The output of the simulation is showed in real-time during the simulation, and are also available off-line and on the DEWETRA system, a Web GIS-based system for environmental risk assessment, developed according to OGC-INSPIRE standards. The model execution is very fast, providing a full prevision for the scenario in few minutes, and can be useful for real-time active fire management and suppression.

Finite time step and spatial grid effects in δf simulation of warm plasmas

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

Sturdevant, Benjamin J., E-mail: benjamin.j.sturdevant@gmail.com; Department of Applied Mathematics, University of Colorado at Boulder, Boulder, CO 80309; Parker, Scott E.

2016-01-15

This paper introduces a technique for analyzing time integration methods used with the particle weight equations in δf method particle-in-cell (PIC) schemes. The analysis applies to the simulation of warm, uniform, periodic or infinite plasmas in the linear regime and considers the collective behavior similar to the analysis performed by Langdon for full-f PIC schemes [1,2]. We perform both a time integration analysis and spatial grid analysis for a kinetic ion, adiabatic electron model of ion acoustic waves. An implicit time integration scheme is studied in detail for δf simulations using our weight equation analysis and for full-f simulations usingmore » the method of Langdon. It is found that the δf method exhibits a CFL-like stability condition for low temperature ions, which is independent of the parameter characterizing the implicitness of the scheme. The accuracy of the real frequency and damping rate due to the discrete time and spatial schemes is also derived using a perturbative method. The theoretical analysis of numerical error presented here may be useful for the verification of simulations and for providing intuition for the design of new implicit time integration schemes for the δf method, as well as understanding differences between δf and full-f approaches to plasma simulation.« less

Multibody Parachute Flight Simulations for Planetary Entry Trajectories Using "Equilibrium Points"

NASA Technical Reports Server (NTRS)

Raiszadeh, Ben

2003-01-01

A method has been developed to reduce numerical stiffness and computer CPU requirements of high fidelity multibody flight simulations involving parachutes for planetary entry trajectories. Typical parachute entry configurations consist of entry bodies suspended from a parachute, connected by flexible lines. To accurately calculate line forces and moments, the simulations need to keep track of the point where the flexible lines meet (confluence point). In previous multibody parachute flight simulations, the confluence point has been modeled as a point mass. Using a point mass for the confluence point tends to make the simulation numerically stiff, because its mass is typically much less that than the main rigid body masses. One solution for stiff differential equations is to use a very small integration time step. However, this results in large computer CPU requirements. In the method described in the paper, the need for using a mass as the confluence point has been eliminated. Instead, the confluence point is modeled using an "equilibrium point". This point is calculated at every integration step as the point at which sum of all line forces is zero (static equilibrium). The use of this "equilibrium point" has the advantage of both reducing the numerical stiffness of the simulations, and eliminating the dynamical equations associated with vibration of a lumped mass on a high-tension string.

Electric Power Distribution System Model Simplification Using Segment Substitution

DOE PAGES

Reiman, Andrew P.; McDermott, Thomas E.; Akcakaya, Murat; ...

2017-09-20

Quasi-static time-series (QSTS) simulation is used to simulate the behavior of distribution systems over long periods of time (typically hours to years). The technique involves repeatedly solving the load-flow problem for a distribution system model and is useful for distributed energy resource (DER) planning. When a QSTS simulation has a small time step and a long duration, the computational burden of the simulation can be a barrier to integration into utility workflows. One way to relieve the computational burden is to simplify the system model. The segment substitution method of simplifying distribution system models introduced in this paper offers modelmore » bus reduction of up to 98% with a simplification error as low as 0.2% (0.002 pu voltage). Finally, in contrast to existing methods of distribution system model simplification, which rely on topological inspection and linearization, the segment substitution method uses black-box segment data and an assumed simplified topology.« less

Electric Power Distribution System Model Simplification Using Segment Substitution

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

Reiman, Andrew P.; McDermott, Thomas E.; Akcakaya, Murat

Quasi-static time-series (QSTS) simulation is used to simulate the behavior of distribution systems over long periods of time (typically hours to years). The technique involves repeatedly solving the load-flow problem for a distribution system model and is useful for distributed energy resource (DER) planning. When a QSTS simulation has a small time step and a long duration, the computational burden of the simulation can be a barrier to integration into utility workflows. One way to relieve the computational burden is to simplify the system model. The segment substitution method of simplifying distribution system models introduced in this paper offers modelmore » bus reduction of up to 98% with a simplification error as low as 0.2% (0.002 pu voltage). Finally, in contrast to existing methods of distribution system model simplification, which rely on topological inspection and linearization, the segment substitution method uses black-box segment data and an assumed simplified topology.« less

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

PubMed Central

BERTACCINI, DANIELE; CALVETTI, DANIELA

2007-01-01

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

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

Zakharov, Leonic E.; Li, Xujing

This paper formulates the Tokamak Magneto-Hydrodynamics (TMHD), initially outlined by X. Li and L.E. Zakharov [Plasma Science and Technology, accepted, ID:2013-257 (2013)] for proper simulations of macroscopic plasma dynamics. The simplest set of magneto-hydrodynamics equations, sufficient for disruption modeling and extendable to more refined physics, is explained in detail. First, the TMHD introduces to 3-D simulations the Reference Magnetic Coordinates (RMC), which are aligned with the magnetic field in the best possible way. The numerical implementation of RMC is adaptive grids. Being consistent with the high anisotropy of the tokamak plasma, RMC allow simulations at realistic, very high plasma electricmore » conductivity. Second, the TMHD splits the equation of motion into an equilibrium equation and the plasma advancing equation. This resolves the 4 decade old problem of Courant limitations of the time step in existing, plasma inertia driven numerical codes. The splitting allows disruption simulations on a relatively slow time scale in comparison with the fast time of ideal MHD instabilities. A new, efficient numerical scheme is proposed for TMHD.« less

Examining the validity of the ActivPAL monitor in measuring posture and ambulatory movement in children

PubMed Central

2012-01-01

Background Decreasing sedentary activities that involve prolonged sitting may be an important strategy to reduce obesity and other physical and psychosocial health problems in children. The first step to understanding the effect of sedentary activities on children’s health is to objectively assess these activities with a valid measurement tool. Purpose To examine the validity of the ActivPAL monitor in measuring sitting/lying, standing, and walking time, transition counts and step counts in children in a laboratory setting. Methods Twenty five healthy elementary school children (age 9.9 ± 0.3 years; BMI 18.2 ± 1.9; mean ± SD) were randomly recruited across the Auckland region, New Zealand. Children were fitted with ActivPAL monitors and observed during simulated free-living activities involving sitting/lying, standing and walking, followed by treadmill and over-ground activities at various speeds (slow, normal, fast) against video observation (criterion measure). The ActivPAL sit-to-stand and stand-to-sit transition counts and steps were also compared with video data. The accuracy of step counts measured by the ActivPAL was also compared against the New Lifestyles NL-2000 and the Yamax Digi-Walker SW-200 pedometers. Results We observed a perfect correlation between the ActivPAL monitor in time spent sitting/lying, standing, and walking in simulated free-living activities with direct observation. Correlations between the ActivPAL and video observation in total numbers of sit-to-stand and stand-to-sit transitions were high (r = 0.99 ± 0.01). Unlike pedometers, the ActivPAL did not misclassify fidgeting as steps taken. Strong correlations (r = 0.88-1.00) between ActivPAL step counts and video observation in both treadmill and over-ground slow and normal walking were also observed. During treadmill and over-ground fast walking and running, the correlations were low (r = 0.21-0.46). Conclusion The ActivPAL monitor is a valid measurement tool for assessing time spent sitting/lying, standing, and walking, sit-to-stand and stand-to-sit transition counts and step counts in slow and normal walking. The device did not measure accurately steps taken during treadmill and over-ground fast walking and running in children. PMID:23031188

Radically New Adsorption Cycles for Carbon Dioxide Sequestration

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

James A. Ritter; Armin D. Ebner; James A. McIntyre

2005-10-11

In Parts I and II of this project, a rigorous pressure swing adsorption (PSA) process simulator was used to study new, high temperature, PSA cycles, based on the use of a K-promoted HTlc adsorbent and 4- and 5-step (bed) vacuum swing PSA cycles, which were designed to process a typical stack gas effluent at 575 K containing (in vol%) 15 % CO{sub 2}, 75% N{sub 2} and 10% H{sub 2}O into a light product stream depleted of CO{sub 2} and a heavy product stream enriched in CO{sub 2}. Literally, thousands (2,850) of simulations were carried out to the periodic statemore » to study the effects of the light product purge to feed ratio ({gamma}), cycle step time (t{sub s}) or cycle time (t{sub c}), high to low pressure ratio ({pi}{sub T}), and heavy product recycle ratio (R{sub R}) on the process performance, while changing the cycle configuration from 4- to 5-step (bed) designs utilizing combinations of light and heavy reflux steps, two different depressurization modes, and two sets of CO{sub 2}-HTlc mass transfer coefficients. The process performance was judged in terms of the CO{sub 2} purity and recovery, and the feed throughput. The best process performance was obtained from a 5-step (bed) stripping PSA cycle with a light reflux step and a heavy reflux step (with the heavy reflux gas obtained from the low pressure purge step), with a CO{sub 2} purity of 78.9%, a CO{sub 2} recovery of 57.4%, and a throughput of 11.5 L STP/hr/kg. This performance improved substantially when the CO{sub 2}-HTlc adsorption and desorption mass transfer coefficients (uncertain quantities at this time) were increased by factors of five, with a CO{sub 2} purity of 90.3%, a CO{sub 2} recovery of 73.6%, and a throughput of 34.6 L STP/hr/kg. Overall, this preliminary study disclosed the importance of cycle configuration through the heavy and dual reflux concepts, and the importance of knowing well defined mass transfer coefficients to the performance of a high temperature PSA process for CO{sub 2} capture and concentration from flue and stack gases using an HTlc adsorbent. This study is continuing.« less

Improved diffusion Monte Carlo propagators for bosonic systems using Itô calculus

NASA Astrophysics Data System (ADS)

Hâkansson, P.; Mella, M.; Bressanini, Dario; Morosi, Gabriele; Patrone, Marta

2006-11-01

The construction of importance sampled diffusion Monte Carlo (DMC) schemes accurate to second order in the time step is discussed. A central aspect in obtaining efficient second order schemes is the numerical solution of the stochastic differential equation (SDE) associated with the Fokker-Plank equation responsible for the importance sampling procedure. In this work, stochastic predictor-corrector schemes solving the SDE and consistent with Itô calculus are used in DMC simulations of helium clusters. These schemes are numerically compared with alternative algorithms obtained by splitting the Fokker-Plank operator, an approach that we analyze using the analytical tools provided by Itô calculus. The numerical results show that predictor-corrector methods are indeed accurate to second order in the time step and that they present a smaller time step bias and a better efficiency than second order split-operator derived schemes when computing ensemble averages for bosonic systems. The possible extension of the predictor-corrector methods to higher orders is also discussed.

Nursing students' perceptions of learning after high fidelity simulation: Effects of a Three-step Post-simulation Reflection Model.

PubMed

Lestander, Örjan; Lehto, Niklas; Engström, Åsa

2016-05-01

High-fidelity simulation (HFS) has become a bridge between theoretical knowledge and practical skills. A safe and realistic environment is commonly used in nursing education to improve cognitive, affective and psychomotor abilities. Debriefing following a simulation experience provides opportunities for students to analyze and begin to reflect upon their decisions, actions and results. The nursing literature highlights the need to promote the concept of reflective practice and to assist students in reflection, and research indicates the need to refine and develop debriefing strategies, which is the focus of the current paper. To explore the value of reflections after HFS by investigating nursing students' perceptions of their learning when a Three-step Post-simulation Reflection Model is used. A qualitative descriptive research approach was applied. A Three-step Post-simulation Reflection Model that combined written and verbal reflections was used after an HFS experience in a second-year course in the Bachelor Program in Nursing at Luleå University of Technology, Sweden. Reflective texts written before and after a verbal group reflection were subjected to qualitative content analysis. The main theme in the first written reflections was identified as "Starting to act as a nurse", with the following categories: feeling stressed, inadequate and inexperienced; developing an awareness of the importance of never compromising patient safety; planning the work and prioritizing; and beginning to understand and implement nursing knowledge. The main theme in the second written reflections was identified to be "Maturing in the profession", with the following categories: appreciating colleagues, good communication and thoughtfulness; gaining increased self-awareness and confidence; and beginning to understand the profession. The Three-step Post-simulation Reflection Model fostered an appreciation of clear and effective communication. Having time for thoughtfulness and reflection promotes self-awareness and a better understanding of both the nursing profession and patient safety. The progress demonstrated in the depth of the themes in the written reflections indicates that repeated reflections stimulate and enhance student learning. The findings point towards the potential effectiveness of alternate methods of reflections. Copyright © 2016 Elsevier Ltd. All rights reserved.

Non-Invasive Transcranial Brain Therapy Guided by CT Scans: an In Vivo Monkey Study

NASA Astrophysics Data System (ADS)

Marquet, F.; Pernot, M.; Aubry, J.-F.; Montaldo, G.; Tanter, M.; Boch, A.-L.; Kujas, M.; Seilhean, D.; Fink, M.

2007-05-01

Brain therapy using focused ultrasound remains very limited due to the strong aberrations induced by the skull. A minimally invasive technique using time-reversal was validated recently in-vivo on 20 sheeps. But such a technique requires a hydrophone at the focal point for the first step of the time-reversal procedure. A completely noninvasive therapy requires a reliable model of the acoustic properties of the skull in order to simulate this first step. 3-D simulations based on high-resolution CT images of a skull have been successfully performed with a finite differences code developed in our Laboratory. Thanks to the skull porosity, directly extracted from the CT images, we reconstructed acoustic speed, density and absorption maps and performed the computation. Computed wavefronts are in good agreement with experimental wavefronts acquired through the same part of the skull and this technique was validated in-vitro in the laboratory. A stereotactic frame has been designed and built in order to perform non invasive transcranial focusing in vivo. Here we describe all the steps of our new protocol, from the CT-scans to the therapy treatment and the first in vivo results on a monkey will be presented. This protocol is based on protocols already existing in radiotherapy.

Analysis of electrophoresis performance

NASA Technical Reports Server (NTRS)

Roberts, Glyn O.

1988-01-01

A flexible efficient computer code is being developed to simulate electrophoretic separation phenomena, in either a cylindrical or a rectangular geometry. The code will computer the evolution in time of the concentrations of an arbitrary number of chemical species, and of the temperature, pH distribution, conductivity, electric field, and fluid motion. Use of nonuniform meshes and fast accurate implicit time-stepping will yield accurate answers at economical cost.

The Impact of ARM on Climate Modeling. Chapter 26

NASA Technical Reports Server (NTRS)

Randall, David A.; Del Genio, Anthony D.; Donner, Leo J.; Collins, William D.; Klein, Stephen A.

2016-01-01

Climate models are among humanity's most ambitious and elaborate creations. They are designed to simulate the interactions of the atmosphere, ocean, land surface, and cryosphere on time scales far beyond the limits of deterministic predictability, and including the effects of time-dependent external forcings. The processes involved include radiative transfer, fluid dynamics, microphysics, and some aspects of geochemistry, biology, and ecology. The models explicitly simulate processes on spatial scales ranging from the circumference of the Earth down to one hundred kilometers or smaller, and implicitly include the effects of processes on even smaller scales down to a micron or so. The atmospheric component of a climate model can be called an atmospheric global circulation model (AGCM). In an AGCM, calculations are done on a three-dimensional grid, which in some of today's climate models consists of several million grid cells. For each grid cell, about a dozen variables are time-stepped as the model integrates forward from its initial conditions. These so-called prognostic variables have special importance because they are the only things that a model remembers from one time step to the next; everything else is recreated on each time step by starting from the prognostic variables and the boundary conditions. The prognostic variables typically include information about the mass of dry air, the temperature, the wind components, water vapor, various condensed-water species, and at least a few chemical species such as ozone. A good way to understand how climate models work is to consider the lengthy and complex process used to develop one. Lets imagine that a new AGCM is to be created, starting from a blank piece of paper. The model may be intended for a particular class of applications, e.g., high-resolution simulations on time scales of a few decades. Before a single line of code is written, the conceptual foundation of the model must be designed through a creative envisioning that starts from the intended application and is based on current understanding of how the atmosphere works and the inventory of mathematical methods available.

Cross-Scale Modelling of Subduction from Minute to Million of Years Time Scale

NASA Astrophysics Data System (ADS)

Sobolev, S. V.; Muldashev, I. A.

2015-12-01

Subduction is an essentially multi-scale process with time-scales spanning from geological to earthquake scale with the seismic cycle in-between. Modelling of such process constitutes one of the largest challenges in geodynamic modelling today.Here we present a cross-scale thermomechanical model capable of simulating the entire subduction process from rupture (1 min) to geological time (millions of years) that employs elasticity, mineral-physics-constrained non-linear transient viscous rheology and rate-and-state friction plasticity. The model generates spontaneous earthquake sequences. The adaptive time-step algorithm recognizes moment of instability and drops the integration time step to its minimum value of 40 sec during the earthquake. The time step is then gradually increased to its maximal value of 5 yr, following decreasing displacement rates during the postseismic relaxation. Efficient implementation of numerical techniques allows long-term simulations with total time of millions of years. This technique allows to follow in details deformation process during the entire seismic cycle and multiple seismic cycles. We observe various deformation patterns during modelled seismic cycle that are consistent with surface GPS observations and demonstrate that, contrary to the conventional ideas, the postseismic deformation may be controlled by viscoelastic relaxation in the mantle wedge, starting within only a few hours after the great (M>9) earthquakes. Interestingly, in our model an average slip velocity at the fault closely follows hyperbolic decay law. In natural observations, such deformation is interpreted as an afterslip, while in our model it is caused by the viscoelastic relaxation of mantle wedge with viscosity strongly varying with time. We demonstrate that our results are consistent with the postseismic surface displacement after the Great Tohoku Earthquake for the day-to-year time range. We will also present results of the modeling of deformation of the upper plate during multiple earthquake cycles at times of hundred thousand and million years and discuss effect of great earthquakes in changing long-term stress field in the upper plate.

Identifying mechanical property parameters of planetary soil using in-situ data obtained from exploration rovers

NASA Astrophysics Data System (ADS)

Ding, Liang; Gao, Haibo; Liu, Zhen; Deng, Zongquan; Liu, Guangjun

2015-12-01

Identifying the mechanical property parameters of planetary soil based on terramechanics models using in-situ data obtained from autonomous planetary exploration rovers is both an important scientific goal and essential for control strategy optimization and high-fidelity simulations of rovers. However, identifying all the terrain parameters is a challenging task because of the nonlinear and coupling nature of the involved functions. Three parameter identification methods are presented in this paper to serve different purposes based on an improved terramechanics model that takes into account the effects of slip, wheel lugs, etc. Parameter sensitivity and coupling of the equations are analyzed, and the parameters are grouped according to their sensitivity to the normal force, resistance moment and drawbar pull. An iterative identification method using the original integral model is developed first. In order to realize real-time identification, the model is then simplified by linearizing the normal and shearing stresses to derive decoupled closed-form analytical equations. Each equation contains one or two groups of soil parameters, making step-by-step identification of all the unknowns feasible. Experiments were performed using six different types of single-wheels as well as a four-wheeled rover moving on planetary soil simulant. All the unknown model parameters were identified using the measured data and compared with the values obtained by conventional experiments. It is verified that the proposed iterative identification method provides improved accuracy, making it suitable for scientific studies of soil properties, whereas the step-by-step identification methods based on simplified models require less calculation time, making them more suitable for real-time applications. The models have less than 10% margin of error comparing with the measured results when predicting the interaction forces and moments using the corresponding identified parameters.

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.

Tokamak magneto-hydrodynamics and reference magnetic coordinates for simulations of plasma disruptions

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

Zakharov, Leonid E.; Li, Xujing

This paper formulates the Tokamak Magneto-Hydrodynamics (TMHD), initially outlined by X. Li and L. E. Zakharov [Plasma Science and Technology 17(2), 97–104 (2015)] for proper simulations of macroscopic plasma dynamics. The simplest set of magneto-hydrodynamics equations, sufficient for disruption modeling and extendable to more refined physics, is explained in detail. First, the TMHD introduces to 3-D simulations the Reference Magnetic Coordinates (RMC), which are aligned with the magnetic field in the best possible way. The numerical implementation of RMC is adaptive grids. Being consistent with the high anisotropy of the tokamak plasma, RMC allow simulations at realistic, very high plasmamore » electric conductivity. Second, the TMHD splits the equation of motion into an equilibrium equation and the plasma advancing equation. This resolves the 4 decade old problem of Courant limitations of the time step in existing, plasma inertia driven numerical codes. The splitting allows disruption simulations on a relatively slow time scale in comparison with the fast time of ideal MHD instabilities. A new, efficient numerical scheme is proposed for TMHD.« less

Application of integration algorithms in a parallel processing environment for the simulation of jet engines

NASA Technical Reports Server (NTRS)

Krosel, S. M.; Milner, E. J.

1982-01-01

The application of Predictor corrector integration algorithms developed for the digital parallel processing environment are investigated. The algorithms are implemented and evaluated through the use of a software simulator which provides an approximate representation of the parallel processing hardware. Test cases which focus on the use of the algorithms are presented and a specific application using a linear model of a turbofan engine is considered. Results are presented showing the effects of integration step size and the number of processors on simulation accuracy. Real time performance, interprocessor communication, and algorithm startup are also discussed.

A Newton-Raphson Method Approach to Adjusting Multi-Source Solar Simulators

NASA Technical Reports Server (NTRS)

Snyder, David B.; Wolford, David S.

2012-01-01

NASA Glenn Research Center has been using an in house designed X25 based multi-source solar simulator since 2003. The simulator is set up for triple junction solar cells prior to measurements b y adjusting the three sources to produce the correct short circuit current, lsc, in each of three AM0 calibrated sub-cells. The past practice has been to adjust one source on one sub-cell at a time, iterating until all the sub-cells have the calibrated Isc. The new approach is to create a matrix of measured lsc for small source changes on each sub-cell. A matrix, A, is produced. This is normalized to unit changes in the sources so that Ax(delta)s = (delta)isc. This matrix can now be inverted and used with the known Isc differences from the AM0 calibrated values to indicate changes in the source settings, (delta)s = A ·'x.(delta)isc This approach is still an iterative one, but all sources are changed during each iteration step. It typically takes four to six steps to converge on the calibrated lsc values. Even though the source lamps may degrade over time, the initial matrix evaluation i s not performed each time, since measurement matrix needs to be only approximate. Because an iterative approach is used the method will still continue to be valid. This method may become more important as state-of-the-art solar cell junction responses overlap the sources of the simulator. Also, as the number of cell junctions and sources increase, this method should remain applicable.

Reconstruction of networks from one-step data by matching positions

NASA Astrophysics Data System (ADS)

Wu, Jianshe; Dang, Ni; Jiao, Yang

2018-05-01

It is a challenge in estimating the topology of a network from short time series data. In this paper, matching positions is developed to reconstruct the topology of a network from only one-step data. We consider a general network model of coupled agents, in which the phase transformation of each node is determined by its neighbors. From the phase transformation information from one step to the next, the connections of the tail vertices are reconstructed firstly by the matching positions. Removing the already reconstructed vertices, and repeatedly reconstructing the connections of tail vertices, the topology of the entire network is reconstructed. For sparse scale-free networks with more than ten thousands nodes, we almost obtain the actual topology using only the one-step data in simulations.

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

Fath, L., E-mail: lukas.fath@kit.edu; Hochbruck, M., E-mail: marlis.hochbruck@kit.edu; Singh, C.V., E-mail: chandraveer.singh@utoronto.ca

Classical integration methods for molecular dynamics are inherently limited due to resonance phenomena occurring at certain time-step sizes. The mollified impulse method can partially avoid this problem by using appropriate filters based on averaging or projection techniques. However, existing filters are computationally expensive and tedious in implementation since they require either analytical Hessians or they need to solve nonlinear systems from constraints. In this work we follow a different approach based on corotation for the construction of a new filter for (flexible) biomolecular simulations. The main advantages of the proposed filter are its excellent stability properties and ease of implementationmore » in standard softwares without Hessians or solving constraint systems. By simulating multiple realistic examples such as peptide, protein, ice equilibrium and ice–ice friction, the new filter is shown to speed up the computations of long-range interactions by approximately 20%. The proposed filtered integrators allow step sizes as large as 10 fs while keeping the energy drift less than 1% on a 50 ps simulation.« less

Statistical Methods and Sampling Design for Estimating Step Trends in Surface-Water Quality

USGS Publications Warehouse

Hirsch, Robert M.

1988-01-01

This paper addresses two components of the problem of estimating the magnitude of step trends in surface water quality. The first is finding a robust estimator appropriate to the data characteristics expected in water-quality time series. The J. L. Hodges-E. L. Lehmann class of estimators is found to be robust in comparison to other nonparametric and moment-based estimators. A seasonal Hodges-Lehmann estimator is developed and shown to have desirable properties. Second, the effectiveness of various sampling strategies is examined using Monte Carlo simulation coupled with application of this estimator. The simulation is based on a large set of total phosphorus data from the Potomac River. To assure that the simulated records have realistic properties, the data are modeled in a multiplicative fashion incorporating flow, hysteresis, seasonal, and noise components. The results demonstrate the importance of balancing the length of the two sampling periods and balancing the number of data values between the two periods.

On kinetic modelling for solar redox thermochemical H2O and CO2 splitting over NiFe2O4 for H2, CO and syngas production.

PubMed

Dimitrakis, Dimitrios A; Syrigou, Maria; Lorentzou, Souzana; Kostoglou, Margaritis; Konstandopoulos, Athanasios G

2017-10-11

This study aims at developing a kinetic model that can adequately describe solar thermochemical water and carbon dioxide splitting with nickel ferrite powder as the active redox material. The kinetic parameters of water splitting of a previous study are revised to include transition times and new kinetic parameters for carbon dioxide splitting are developed. The computational results show a satisfactory agreement with experimental data and continuous multicycle operation under varying operating conditions is simulated. Different test cases are explored in order to improve the product yield. At first a parametric analysis is conducted, investigating the appropriate duration of the oxidation and the thermal reduction step that maximizes the hydrogen yield. Subsequently, a non-isothermal oxidation step is simulated and proven as an interesting option for increasing the hydrogen production. The kinetic model is adapted to simulate the production yields in structured solar reactor components, i.e. extruded monolithic structures, as well.

Space time modelling of air quality for environmental-risk maps: A case study in South Portugal

NASA Astrophysics Data System (ADS)

Soares, Amilcar; Pereira, Maria J.

2007-10-01

Since the 1960s, there has been a strong industrial development in the Sines area, on the southern Atlantic coast of Portugal, including the construction of an important industrial harbour and of, mainly, petrochemical and energy-related industries. These industries are, nowadays, responsible for substantial emissions of SO2, NOx, particles, VOCs and part of the ozone polluting the atmosphere. The major industries are spatially concentrated in a restricted area, very close to populated areas and natural resources such as those protected by the European Natura 2000 network. Air quality parameters are measured at the emissions' sources and at a few monitoring stations. Although air quality parameters are measured on an hourly basis, the lack of representativeness in space of these non-homogeneous phenomena makes even their representativeness in time questionable. Hence, in this study, the regional spatial dispersion of contaminants is also evaluated, using diffusive-sampler (Radiello Passive Sampler) campaigns during given periods. Diffusive samplers cover the entire space extensively, but just for a limited period of time. In the first step of this study, a space-time model of pollutants was built, based on a stochastic simulation-direct sequential simulation-with local spatial trend. The spatial dispersion of the contaminants for a given period of time-corresponding to the exposure time of the diffusive samplers-was computed by ordinary kriging. Direct sequential simulation was applied to produce equiprobable spatial maps for each day of that period, using the kriged map as a spatial trend and the daily measurements of pollutants from the monitoring stations as hard data. In the second step, the following environmental risk and costs maps were computed from the set of simulated realizations of pollutants: (i) maps of the contribution of each emission to the pollutant concentration at any spatial location; (ii) costs of badly located monitoring stations.

Polynomial-time quantum algorithm for the simulation of chemical dynamics

PubMed Central

Kassal, Ivan; Jordan, Stephen P.; Love, Peter J.; Mohseni, Masoud; Aspuru-Guzik, Alán

2008-01-01

The computational cost of exact methods for quantum simulation using classical computers grows exponentially with system size. As a consequence, these techniques can be applied only to small systems. By contrast, we demonstrate that quantum computers could exactly simulate chemical reactions in polynomial time. Our algorithm uses the split-operator approach and explicitly simulates all electron-nuclear and interelectronic interactions in quadratic time. Surprisingly, this treatment is not only more accurate than the Born–Oppenheimer approximation but faster and more efficient as well, for all reactions with more than about four atoms. This is the case even though the entire electronic wave function is propagated on a grid with appropriately short time steps. Although the preparation and measurement of arbitrary states on a quantum computer is inefficient, here we demonstrate how to prepare states of chemical interest efficiently. We also show how to efficiently obtain chemically relevant observables, such as state-to-state transition probabilities and thermal reaction rates. Quantum computers using these techniques could outperform current classical computers with 100 qubits. PMID:19033207

Joint inversion for transponder localization and sound-speed profile temporal variation in high-precision acoustic surveys.

PubMed

Li, Zhao; Dosso, Stan E; Sun, Dajun

2016-07-01

This letter develops a Bayesian inversion for localizing underwater acoustic transponders using a surface ship which compensates for sound-speed profile (SSP) temporal variation during the survey. The method is based on dividing observed acoustic travel-time data into time segments and including depth-independent SSP variations for each segment as additional unknown parameters to approximate the SSP temporal variation. SSP variations are estimated jointly with transponder locations, rather than calculated separately as in existing two-step inversions. Simulation and sea-trial results show this localization/SSP joint inversion performs better than two-step inversion in terms of localization accuracy, agreement with measured SSP variations, and computational efficiency.

Simulation of Unique Pressure Changing Steps and Situations in Psa Processes

NASA Technical Reports Server (NTRS)

Ebner, Armin D.; Mehrotra, Amal; Knox, James C.; LeVan, Douglas; Ritter, James A.

2007-01-01

A more rigorous cyclic adsorption process simulator is being developed for use in the development and understanding of new and existing PSA processes. Unique features of this new version of the simulator that Ritter and co-workers have been developing for the past decade or so include: multiple absorbent layers in each bed, pressure drop in the column, valves for entering and exiting flows and predicting real-time pressurization and depressurization rates, ability to account for choked flow conditions, ability to pressurize and depressurize simultaneously from both ends of the columns, ability to equalize between multiple pairs of columns, ability to equalize simultaneously from both ends of pairs of columns, and ability to handle very large pressure ratios and hence velocities associated with deep vacuum systems. These changes to the simulator now provide for unique opportunities to study the effects of novel pressure changing steps and extreme process conditions on the performance of virtually any commercial or developmental PSA process. This presentation will provide an overview of the cyclic adsorption process simulator equations and algorithms used in the new adaptation. It will focus primarily on the novel pressure changing steps and their effects on the performance of a PSA system that epitomizes the extremes of PSA process design and operation. This PSA process is a sorbent-based atmosphere revitalization (SBAR) system that NASA is developing for new manned exploration vehicles. This SBAR system consists of a 2-bed 3-step 3-layer system that operates between atmospheric pressure and the vacuum of space, evacuates from both ends of the column simultaneously, experiences choked flow conditions during pressure changing steps, and experiences a continuously changing feed composition, as it removes metabolic CO2 and H20 from a closed and fixed volume, i.e., the spacecraft cabin. Important process performance indicators of this SBAR system are size, and the corresponding CO2 and H20 removal efficiencies, and N2 and O2 loss rates. Results of the fundamental behavior of this PSA process during extreme operating conditions will be presented and discussed.

An arbitrary-order staggered time integrator for the linear acoustic wave equation

NASA Astrophysics Data System (ADS)

Lee, Jaejoon; Park, Hyunseo; Park, Yoonseo; Shin, Changsoo

2018-02-01

We suggest a staggered time integrator whose order of accuracy can arbitrarily be extended to solve the linear acoustic wave equation. A strategy to select the appropriate order of accuracy is also proposed based on the error analysis that quantitatively predicts the truncation error of the numerical solution. This strategy not only reduces the computational cost several times, but also allows us to flexibly set the modelling parameters such as the time step length, grid interval and P-wave speed. It is demonstrated that the proposed method can almost eliminate temporal dispersive errors during long term simulations regardless of the heterogeneity of the media and time step lengths. The method can also be successfully applied to the source problem with an absorbing boundary condition, which is frequently encountered in the practical usage for the imaging algorithms or the inverse problems.

Efficient computation of the Grünwald-Letnikov fractional diffusion derivative using adaptive time step memory

NASA Astrophysics Data System (ADS)

MacDonald, Christopher L.; Bhattacharya, Nirupama; Sprouse, Brian P.; Silva, Gabriel A.

2015-09-01

Computing numerical solutions to fractional differential equations can be computationally intensive due to the effect of non-local derivatives in which all previous time points contribute to the current iteration. In general, numerical approaches that depend on truncating part of the system history while efficient, can suffer from high degrees of error and inaccuracy. Here we present an adaptive time step memory method for smooth functions applied to the Grünwald-Letnikov fractional diffusion derivative. This method is computationally efficient and results in smaller errors during numerical simulations. Sampled points along the system's history at progressively longer intervals are assumed to reflect the values of neighboring time points. By including progressively fewer points backward in time, a temporally 'weighted' history is computed that includes contributions from the entire past of the system, maintaining accuracy, but with fewer points actually calculated, greatly improving computational efficiency.

Molecular dynamics at low time resolution.

PubMed

Faccioli, P

2010-10-28

The internal dynamics of macromolecular systems is characterized by widely separated time scales, ranging from fraction of picoseconds to nanoseconds. In ordinary molecular dynamics simulations, the elementary time step Δt used to integrate the equation of motion needs to be chosen much smaller of the shortest time scale in order not to cut-off physical effects. We show that in systems obeying the overdamped Langevin equation, it is possible to systematically correct for such discretization errors. This is done by analytically averaging out the fast molecular dynamics which occurs at time scales smaller than Δt, using a renormalization group based technique. Such a procedure gives raise to a time-dependent calculable correction to the diffusion coefficient. The resulting effective Langevin equation describes by construction the same long-time dynamics, but has a lower time resolution power, hence it can be integrated using larger time steps Δt. We illustrate and validate this method by studying the diffusion of a point-particle in a one-dimensional toy model and the denaturation of a protein.

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

NASA Astrophysics Data System (ADS)

Agudelo-Toro, Andres; Neef, Andreas

2013-04-01

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

Nonlinearly preconditioned semismooth Newton methods for variational inequality solution of two-phase flow in porous media

NASA Astrophysics Data System (ADS)

Yang, Haijian; Sun, Shuyu; Yang, Chao

2017-03-01

Most existing methods for solving two-phase flow problems in porous media do not take the physically feasible saturation fractions between 0 and 1 into account, which often destroys the numerical accuracy and physical interpretability of the simulation. To calculate the solution without the loss of this basic requirement, we introduce a variational inequality formulation of the saturation equilibrium with a box inequality constraint, and use a conservative finite element method for the spatial discretization and a backward differentiation formula with adaptive time stepping for the temporal integration. The resulting variational inequality system at each time step is solved by using a semismooth Newton algorithm. To accelerate the Newton convergence and improve the robustness, we employ a family of adaptive nonlinear elimination methods as a nonlinear preconditioner. Some numerical results are presented to demonstrate the robustness and efficiency of the proposed algorithm. A comparison is also included to show the superiority of the proposed fully implicit approach over the classical IMplicit Pressure-Explicit Saturation (IMPES) method in terms of the time step size and the total execution time measured on a parallel computer.

Accuracy of System Step Response Roll Magnitude Estimation from Central and Peripheral Visual Displays and Simulator Cockpit Motion

NASA Technical Reports Server (NTRS)

Hosman, R. J. A. W.; Vandervaart, J. C.

1984-01-01

An experiment to investigate visual roll attitude and roll rate perception is described. The experiment was also designed to assess the improvements of perception due to cockpit motion. After the onset of the motion, subjects were to make accurate and quick estimates of the final magnitude of the roll angle step response by pressing the appropriate button of a keyboard device. The differing time-histories of roll angle, roll rate and roll acceleration caused by a step response stimulate the different perception processes related the central visual field, peripheral visual field and vestibular organs in different, yet exactly known ways. Experiments with either of the visual displays or cockpit motion and some combinations of these were run to asses the roles of the different perception processes. Results show that the differences in response time are much more pronounced than the differences in perception accuracy.

A high-order language for a system of closely coupled processing elements

NASA Technical Reports Server (NTRS)

Feyock, S.; Collins, W. R.

1986-01-01

The research reported in this paper was occasioned by the requirements on part of the Real-Time Digital Simulator (RTDS) project under way at NASA Lewis Research Center. The RTDS simulation scheme employs a network of CPUs running lock-step cycles in the parallel computations of jet airplane simulations. Their need for a high order language (HOL) that would allow non-experts to write simulation applications and that could be implemented on a possibly varying network can best be fulfilled by using the programming language Ada. We describe how the simulation problems can be modeled in Ada, how to map a single, multi-processing Ada program into code for individual processors, regardless of network reconfiguration, and why some Ada language features are particulary well-suited to network simulations.

Three-step approach for prediction of limit cycle pressure oscillations in combustion chambers of gas turbines

NASA Astrophysics Data System (ADS)

Iurashev, Dmytro; Campa, Giovanni; Anisimov, Vyacheslav V.; Cosatto, Ezio

2017-11-01

Currently, gas turbine manufacturers frequently face the problem of strong acoustic combustion driven oscillations inside combustion chambers. These combustion instabilities can cause extensive wear and sometimes even catastrophic damages to combustion hardware. This requires prevention of combustion instabilities, which, in turn, requires reliable and fast predictive tools. This work presents a three-step method to find stability margins within which gas turbines can be operated without going into self-excited pressure oscillations. As a first step, a set of unsteady Reynolds-averaged Navier-Stokes simulations with the Flame Speed Closure (FSC) model implemented in the OpenFOAM® environment are performed to obtain the flame describing function of the combustor set-up. The standard FSC model is extended in this work to take into account the combined effect of strain and heat losses on the flame. As a second step, a linear three-time-lag-distributed model for a perfectly premixed swirl-stabilized flame is extended to the nonlinear regime. The factors causing changes in the model parameters when applying high-amplitude velocity perturbations are analysed. As a third step, time-domain simulations employing a low-order network model implemented in Simulink® are performed. In this work, the proposed method is applied to a laboratory test rig. The proposed method permits not only the unsteady frequencies of acoustic oscillations to be computed, but the amplitudes of such oscillations as well. Knowing the amplitudes of unstable pressure oscillations, it is possible to determine how these oscillations are harmful to the combustor equipment. The proposed method has a low cost because it does not require any license for computational fluid dynamics software.

Exchange pathways of plastoquinone and plastoquinol in the photosystem II complex

PubMed Central

Van Eerden, Floris J.; Melo, Manuel N.; Frederix, Pim W. J. M.; Periole, Xavier; Marrink, Siewert J.

2017-01-01

Plastoquinone (PLQ) acts as an electron carrier between photosystem II (PSII) and the cytochrome b6f complex. To understand how PLQ enters and leaves PSII, here we show results of coarse grained molecular dynamics simulations of PSII embedded in the thylakoid membrane, covering a total simulation time of more than 0.5 ms. The long time scale allows the observation of many spontaneous entries of PLQ into PSII, and the unbinding of plastoquinol (PLQol) from the complex. In addition to the two known channels, we observe a third channel for PLQ/PLQol diffusion between the thylakoid membrane and the PLQ binding sites. Our simulations point to a promiscuous diffusion mechanism in which all three channels function as entry and exit channels. The exchange cavity serves as a PLQ reservoir. Our simulations provide a direct view on the exchange of electron carriers, a key step of the photosynthesis machinery. PMID:28489071

Master of Puppets: Cooperative Multitasking for In Situ Processing

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

Morozov, Dmitriy; Lukic, Zarija

2016-01-01

Modern scientific and engineering simulations track the time evolution of billions of elements. For such large runs, storing most time steps for later analysis is not a viable strategy. It is far more efficient to analyze the simulation data while it is still in memory. Here, we present a novel design for running multiple codes in situ: using coroutines and position-independent executables we enable cooperative multitasking between simulation and analysis, allowing the same executables to post-process simulation output, as well as to process it on the fly, both in situ and in transit. We present Henson, an implementation of ourmore » design, and illustrate its versatility by tackling analysis tasks with different computational requirements. This design differs significantly from the existing frameworks and offers an efficient and robust approach to integrating multiple codes on modern supercomputers. The techniques we present can also be integrated into other in situ frameworks.« less

Henson v1.0

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

Monozov, Dmitriy; Lukie, Zarija

2016-04-01

Modern scientific and engineering simulations track the time evolution of billions of elements. For such large runs, storing most time steps for later analysis is not a viable strategy. It is far more efficient to analyze the simulation data while it is still in memory. The developers present a novel design for running multiple codes in situ: using coroutines and position-independent executables they enable cooperative multitasking between simulation and analysis, allowing the same executables to post-process simulation output, as well as to process it on the fly, both in situ and in transit. They present Henson, an implementation of ourmore » design, and illustrate its versatility by tackling analysis tasks with different computational requirements. Our design differs significantly from the existing frameworks and offers an efficient and robust approach to integrating multiple codes on modern supercomputers. The presented techniques can also be integrated into other in situ frameworks.« less

Studies of Fault Interactions and Regional Seismicity Using Numerical Simulations

NASA Astrophysics Data System (ADS)

Yikilmaz, Mehmet Burak

Numerical simulations are routinely used for weather and climate forecasting. It is desirable to simulate regional seismicity for seismic hazard analysis. One such simulation tool is the Virtual California earthquake simulator. We have used Virtual California (VC) to study various aspects of fault interaction and analyzed the statistics of earthquake recurrence times and magnitudes generated synthetically. The first chapter of this dissertation investigates the behavior of seismology simulations using three relatively simple models involving a straight strike-slip fault. We show that a series of historical earthquakes observed along the Nankai Trough in Japan exhibit similar patterns to those obtained in our model II. In the second chapter we utilize Virtual California to study regional seismicity in northern California. We generate synthetic catalogs of seismicity using a composite simulation. We use these catalogs to analyze frequency-magnitude and recurrence interval statistics on both a regional and fault specific level and compare our modeled rates of seismicity and spatial variability with observations. The final chapter explores the jump distance for a propagating rupture over a stepping strike-slip fault. Our study indicates that between 2.5 and 5.5 km of the separation distance, the percentage of events that jump from one fault to the next decreases significantly. We find that these step-over distance values are in good agreement with geologically observed values.

75 FR 75961 - Notice of Implementation of the Wind Erosion Prediction System for Soil Erodibility System...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-12-07

... Wind Erosion Prediction System for Soil Erodibility System Calculations for the Natural Resources... Erosion Prediction System (WEPS) for soil erodibility system calculations scheduled for implementation for... computer model is a process-based, daily time-step computer model that predicts soil erosion via simulation...

WebStart WEPS: Remote data access and model execution functionality added to WEPS

USDA-ARS?s Scientific Manuscript database

The Wind Erosion Prediction System (WEPS) is a daily time step, process based wind erosion model developed by the United States Department of Agriculture - Agricultural Research Service (USDA-ARS). WEPS simulates climate and management driven changes to the surface/vegetation/soil state on a daily b...

CHARACTERIZING SPATIAL AND TEMPORAL DYNAMICS: DEVELOPMENT OF A GRID-BASED WATERSHED MERCURY LOADING MODEL

EPA Science Inventory

A distributed grid-based watershed mercury loading model has been developed to characterize spatial and temporal dynamics of mercury from both point and non-point sources. The model simulates flow, sediment transport, and mercury dynamics on a daily time step across a diverse lan...

Bacteria transport simulation using APEX model in the Toenepi watershed, New Zealand

USDA-ARS?s Scientific Manuscript database

The Agricultural Policy/Environmental eXtender (APEX) model is a distributed, continuous, daily-time step small watershed-scale hydrologic and water quality model. In this study, the newly developed fecal-derived bacteria fate and transport subroutine was applied and evalated using APEX model. The e...

Digital-only PLL with adaptive search step

NASA Astrophysics Data System (ADS)

Lin, Ming-Lang; Huang, Shu-Chuan; Liu, Jie-Cherng

2014-06-01

In this paper, an all-digital phase-locked loop (PLL) with adaptively controlled up/down counter serves as the loop filter is presented, and it is implemented on a field-programmable gate array. The detailed circuit of the adaptive up/down counter implementing the adaptive search algorithm is also given, in which the search step for frequency acquisition is adaptively scaled down in half until it is reduced to zero. The phase jitter of the proposed PLL can be lowered, yet keeping with fast lock-in time. Thus, the dilemma between the low phase jitter and fast lock-in time of the traditional PLL can be resolved. Simulation results and circuit implementation show that the locked count, phase jitter and lock-in time of the proposed PLL are consistent with the theoretical predictions.

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

Lott, P. Aaron; Woodward, Carol S.; Evans, Katherine J.

Performing accurate and efficient numerical simulation of global atmospheric climate models is challenging due to the disparate length and time scales over which physical processes interact. Implicit solvers enable the physical system to be integrated with a time step commensurate with processes being studied. The dominant cost of an implicit time step is the ancillary linear system solves, so we have developed a preconditioner aimed at improving the efficiency of these linear system solves. Our preconditioner is based on an approximate block factorization of the linearized shallow-water equations and has been implemented within the spectral element dynamical core within themore » Community Atmospheric Model (CAM-SE). Furthermore, in this paper we discuss the development and scalability of the preconditioner for a suite of test cases with the implicit shallow-water solver within CAM-SE.« less

The NEST Dry-Run Mode: Efficient Dynamic Analysis of Neuronal Network Simulation Code.

PubMed

Kunkel, Susanne; Schenck, Wolfram

2017-01-01

NEST is a simulator for spiking neuronal networks that commits to a general purpose approach: It allows for high flexibility in the design of network models, and its applications range from small-scale simulations on laptops to brain-scale simulations on supercomputers. Hence, developers need to test their code for various use cases and ensure that changes to code do not impair scalability. However, running a full set of benchmarks on a supercomputer takes up precious compute-time resources and can entail long queuing times. Here, we present the NEST dry-run mode, which enables comprehensive dynamic code analysis without requiring access to high-performance computing facilities. A dry-run simulation is carried out by a single process, which performs all simulation steps except communication as if it was part of a parallel environment with many processes. We show that measurements of memory usage and runtime of neuronal network simulations closely match the corresponding dry-run data. Furthermore, we demonstrate the successful application of the dry-run mode in the areas of profiling and performance modeling.

The NEST Dry-Run Mode: Efficient Dynamic Analysis of Neuronal Network Simulation Code

PubMed Central

Kunkel, Susanne; Schenck, Wolfram

2017-01-01

NEST is a simulator for spiking neuronal networks that commits to a general purpose approach: It allows for high flexibility in the design of network models, and its applications range from small-scale simulations on laptops to brain-scale simulations on supercomputers. Hence, developers need to test their code for various use cases and ensure that changes to code do not impair scalability. However, running a full set of benchmarks on a supercomputer takes up precious compute-time resources and can entail long queuing times. Here, we present the NEST dry-run mode, which enables comprehensive dynamic code analysis without requiring access to high-performance computing facilities. A dry-run simulation is carried out by a single process, which performs all simulation steps except communication as if it was part of a parallel environment with many processes. We show that measurements of memory usage and runtime of neuronal network simulations closely match the corresponding dry-run data. Furthermore, we demonstrate the successful application of the dry-run mode in the areas of profiling and performance modeling. PMID:28701946