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At least 487 records · Page 27

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DOE OSTI2013

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

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 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 + 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.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Integration of Electromagnetic Geophysics Forward Simulation in Coupled Flow and Geomechanics for Monitoring a Gas Hydrate Deposit Located in the Ulleung Basin, East Sea, Korea

We investigate the feasibility of electromagnetic (EM) geophysics methods to detect the dissociation of gas hydrate specifically from a gas hydrate deposit located in the Ulleung Basin, East Sea, Korea via an integrated flow-geomechanics-EM geophysics simulation. To this end, coupled flow and geomechanics simulation is first performed with the multiple porosity model employed, where a mixed formulation with the finite volume (FV) and finite element (FE) methods are taken for the flow and geomechanics, respectively. From the saturation and porosity fields obtained from the coupled flow and geomechanics, the electrical conductivity model is established for the EM simulation. Solving the partial differential equation of electrical diffusion which is linearized using the 3D finite element method (FEM), the EM fields are then computed. For numerical experiments, particularly two approaches in the configuration for the EM methods are compared in this contribution: the surface-to-surface and the surface-to-borehole methods. When the surface-to-surface EM method is employed, the EM is found to be less sensitive, implying low detectability. Especially for the short term of production, the low detectability is attributed to the similarity of electrical resistivity between the dissociated gas (CH4) and hydrate as well as the specific dissociation pattern within the intercalated composites of the field. On the other hand, when the surface-to-borehole EM method is employed, its sensitivity to capture the produced gas flow is improved, confirming its detectability in monitoring gas flow. Hence, the EM geophysics simulation integrated with coupled flow and geomechanics can be a potential tool for monitoring gas hydrate deposits.

depressurization↗

DOE OSTI2025

Physics-informed transformation toward improving the machine-learned NLTE models of ICF simulations

The integration of machine-learning techniques into inertial confinement fusion (ICF) simulations has emerged as a powerful approach for enhancing computational efficiency. By replacing the costly nonlocal thermodynamic equilibrium (NLTE) model with machine-learning models, significant reductions in calculation time have been achieved. However, determining how to optimize machine-learning-based NLTE models in order to match ICF simulation dynamics remains challenging, underscoring the need for physically relevant error metrics and strategies to enhance model accuracy with respect to these metrics. Thus, we propose novel physics-informed transformations designed to emphasize energy transport, use these transformations to establish new error metrics, and demonstrate that they yield smaller errors within reduced principal-component spaces compared to conventional transformations. Published by the American Physical Society 2025

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2016

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

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.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Advanced time integration algorithms for dislocation dynamics simulations of work hardening

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 relative 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.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1992

Piloted evaluation of an integrated propulsion and flight control simulator

This paper describes a piloted evaluation of the integrated flight and propulsion control simulator at NASA Lewis Research Center. The purpose of this evaluation is to demonstrate the suitability and effectiveness of this fixed based simulator for advanced integrated propulsion and airframe control design. The evaluation will cover control effector gains and deadbands, control effectiveness and control authority, and heads up display functionality. For this evaluation the flight simulator is configured for transition flight using an advanced Short Take-Off and vertical Landing fighter aircraft model, a simplified high-bypass turbofan engine model, fighter cockpit, displays, and pilot effectors. The paper describes the piloted tasks used for rating displays and control effector gains. Pilot comments and simulation results confirm that the display symbology and control gains are very adequate for the transition flight task. Additionally, it is demonstrated that this small-scale, fixed base flight simulator facility can adequately perform a real time, piloted control evaluation.

Bright, Michelle M.↗

NASA NTRS1997

Moving-Base Simulation Evaluation of Control/Display Integration Issues for ASTOVL Aircraft

A moving-base simulation has been conducted on the Vertical Motion Simulator at Ames Research Center using a model of an advanced, short takeoff and vertical landing (STOVL) lift fan fighter aircraft. This experiment expanded on investigations during previous simulations with this STOVL configuration with the objective of evaluating (1) control law modifications over the low speed flight envelope, (2) integration of the throttle inceptor with flight control laws that provide direct thrust command for conventional flight, vertical and short takeoff, and flightpath or vertical velocity command for transition, hover, and vertical landing, (3) control mode blending for pitch, roll, yaw, and flightpath control during transition from wing-borne to jet-borne flight, and (4) effects of conformal versus nonconformal presentation of flightpath and pursuit guidance symbology on the out-the-window display for low speed STOVL operations. Assessments were made for takeoff, transition, hover, and landing, including precision hover and landing aboard an LPH-type amphibious assault ship in the presence of winds and rough seas. Results yielded Level 1 pilot ratings for the flightpath and vertical velocity command modes for a range of land-based and shipboard operation and were consistent with previous experience with earlier control laws and displays for this STOVL concept. Control mode blending was performed over speed ranges in accord with the pilot's tasks and with the change of the basic aircraft's characteristics between wing-borne and hover flight. Blending of yaw control from heading command in hover to sideslip command in wing-borne flight performed over a broad speed range helped reduce yaw transients during acceleration through the low speed regime. Although the pilots appreciated conformality of flightpath and guidance symbols with the external scene during the approach, increased sensitivity of the symbols for lateral path tracking elevated the pilots' control activity in the presence of turbulence. The pilots preferred the choice of scaling that was originally established during the display development and in-flight evaluations.

Franklin, James A.↗

DOE OSTI2011

DECam Integration Tests on Telescope Simulator

The Dark Energy Survey (DES) is a next generation optical survey aimed at measuring the expansion history of the universe using four probes: weak gravitational lensing, galaxy cluster counts, baryon acoustic oscillations, and Type Ia supernovae. To perform the survey, the DES Collaboration is building the Dark Energy Camera (DECam), a 3 square degree, 570 Megapixel CCD camera which will be mounted at the Blanco 4-meter telescope at the Cerro Tololo Inter- American Observatory. DES will survey 5000 square degrees of the southern galactic cap in 5 filters (g, r, i, z, Y). DECam will be comprised of 74 250 micron thick fully depleted CCDs: 62 2k x 4k CCDs for imaging and 12 2k x 2k CCDs for guiding and focus. Construction of DECam is nearing completion. In order to verify that the camera meets technical specifications for DES and to reduce the time required to commission the instrument, we have constructed a full sized telescope simulator and performed full system testing and integration prior to shipping. To complete this comprehensive test phase we have simulated a DES observing run in which we have collected 4 nights worth of data. We report on the results of these unique tests performed for the DECam and its impact on the experiments progress.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

How Can Construction Process Simulation Modeling Aid the Integration of Lean Principles in the Factory-Built Housing Industry?

New and existing factories that produce and deliver factory-built housing can benefit from construction process simulation modeling to explore the integration of Lean principles in their operations. Construction process simulation modeling provides digital or virtual recreations of the real-world factory environments to visualize, quantify, analyze, and optimize their underlying behavior, including factory productivity, material flow, labor dynamics, bottlenecks, and work scope. One of the key benefits of process simulation modeling is the ability to create and compare "what-if" scenarios, including integrating Lean principles such as reducing waste (for example, transportation, waiting), line balancing, and just-in-time concepts. In general, three process simulation methods are widely used: discrete event simulation (DES), agentbased modeling (ABM), and system dynamics (SD). Myriad process simulation software also is available, but depending on the industry, complexity of the system, and purposes of the simulation, some software might be more appropriate. Similar to how computer-aided design (CAD) software such as AutoCAD and Rhinoceros enable building design of modular or factory-built housing, process simulation modeling software such as jStrobe, ProModel, and AnyLogic can enable factory design of new and existing factories to deliver modular affordable housing at scale, as opposed to traditional site-built construction. Software with DES capabilities can help generate a process model that is a logical representation of resources and activities in a factory. Software with CAD-DES integration can leverage product-process data integration to help spatially visualize a DES model of the factory in the CAD environment. Software with multimethod simulation capabilities, widely used in the manufacturing industry, brings together DES, ABM, and SD in a single platform that allows visualization, quantification, analyses, and optimization at varying data fidelities. Near-real-time data from an existing factory can be directly plugged into multimethod simulation software so that the construction process simulation model is a near-accurate representation of the real-world factory conditions. This report provides insights into the use of simulation as an aid to integrate Lean concepts in factories, including guidelines for selecting the appropriate process simulation modeling method and software. These insights have been developed as part of ongoing process simulation modeling research, development, and demonstration projects at the U.S. Department of Housing and Urban Development, the U.S. Department of Energy, and the National Renewable Energy Laboratory focused on how process simulation models can enable better integration of resilience, energy efficiency, and low-carbon design strategies.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2016

Integrated computational materials engineering: Tools, simulations and new applications

Here, Integrated Computational Materials Engineering (ICME) is a relatively new methodology full of tremendous potential to revolutionize how science, engineering and manufacturing work together. ICME was motivated by the desire to derive greater understanding throughout each portion of the development life cycle of materials, while simultaneously reducing the time between discovery to implementation [1,2].

42 ENGINEERING↗

NASA NTRS2000

Rapidly Re-Configurable Flight Simulator Tools for Crew Vehicle Integration Research and Design

While simulation is a valuable research and design tool, the time and difficulty required to create new simulations (or re-use existing simulations) often limits their application. This report describes the design of the software architecture for the Reconfigurable Flight Simulator (RFS), which provides a robust simulation framework that allows the simulator to fulfill multiple research and development goals. The core of the architecture provides the interface standards for simulation components, registers and initializes components, and handles the communication between simulation components. The simulation components are each a pre-compiled library 'plug-in' module. This modularity allows independent development and sharing of individual simulation components. Additional interfaces can be provided through the use of Object Data/Method Extensions (OD/ME). RFS provides a programmable run-time environment for real-time access and manipulation, and has networking capabilities using the High Level Architecture (HLA).

Schutte, Paul C.↗

NASA NTRS2002

Rapidly Re-Configurable Flight Simulator Tools for Crew Vehicle Integration Research and Design

While simulation is a valuable research and design tool, the time and difficulty required to create new simulations (or re-use existing simulations) often limits their application. This report describes the design of the software architecture for the Reconfigurable Flight Simulator (RFS), which provides a robust simulation framework that allows the simulator to fulfill multiple research and development goals. The core of the architecture provides the interface standards for simulation components, registers and initializes components, and handles the communication between simulation components. The simulation components are each a pre-compiled library 'plugin' module. This modularity allows independent development and sharing of individual simulation components. Additional interfaces can be provided through the use of Object Data/Method Extensions (OD/ME). RFS provides a programmable run-time environment for real-time access and manipulation, and has networking capabilities using the High Level Architecture (HLA).

Pritchett, Amy R.↗

DOE OSTI2015

Simulating and evaluating best management practices for integrated landscape management scenarios in biofuel feedstock production: Evaluating Best Management Practices for Biofuel Feedstock Production

Sound crop and land management strategies can maintain land productivity and improve the environmental sustainability of agricultural crop and feedstock production. This study evaluates the improvement of water sustainability through an integrated landscaping management strategy, where landscaping design, land management operations, crop systems, and agricultural best management practices (BMPs) play equal roles. The strategy was applied to the watershed of the South Fork Iowa River in Iowa, with a focus on implementing riparian buffers and converting low productivity land to provide cellulosic biomass while benefiting soil and water quality. The Soil and Water Assessment Tool (SWAT) was employed to simulate the impact of integrated landscape design on nutrients, suspended sediments, and flow on the watershed and subbasin scales. First, the study evaluated the representation of buffer strip as a vegetative barrier and as a riparian buffer using trapping efficiency and area ratio methods in SWAT. For the riparian buffer, the area ratio method tends to be more conservative, especially in nitrate loadings, while the trapping efficiency method generates more optimistic results. The differences between the two methods increase with buffer width. The two methods may not be comparable for the field-scale vegetative barrier simulation because of limitations in model spatial resolution. Landscape scenarios were developed to quantify water quality under (1) current land use, (2) partial land conversion to switchgrass, and (3) riparian buffer implementation. Results show that when low productivity land (15.2% of total watershed land area) is converted to grow switchgrass, suspended sediment, total nitrogen, total phosphorus, and nitrate loadings are reduced by 69.3%, 55.5%, 46.1%, and 13.4%, respectively, in the watershed surface streams. The reduction was less extensive when riparian buffer strips (30 m or 50 m) were applied to the stream network at 1.4% of total land area in the watershed. At the subbasin level, the degree of nutrient and suspended sediment reduction varies extensively, ranging from a few percent up to 55%. Results indicate that effective landscape design on current agricultural land can potentially bring marked improvements in water quality and soil erosion control while producing food and fuel feedstock in the South Fork Iowa River watershed. The concept can be integrated with other watershed management programs to improve sustainability of land, water, and the ecosystem.

bioenergy production↗

NASA NTRS2015

Validation of an Integrated Airframe and Turbofan Engine Simulation for Evaluation of Propulsion Control Modes

The National Aeronautics and Space Administration (NASA) has developed independent airframe and engine models that have been integrated into a single real-time aircraft simulation for piloted evaluation of propulsion control algorithms. In order to have confidence in the results of these evaluations, the integrated simulation must be validated to demonstrate that its behavior is realistic and that it meets the appropriate Federal Aviation Administration (FAA) certification requirements for aircraft. The paper describes the test procedures and results, demonstrating that the integrated simulation generally meets the FAA requirements and is thus a valid testbed for evaluation of propulsion control modes.

aircraft engine simulation↗

NASA NTRS2015

Validation of an Integrated Airframe and Turbofan Engine Simulation for Evaluation of Propulsion Control Modes

aircraft engine simulation↗

DOE OSTI2026

Integration of Silica in G4CMP for Phonon Simulations: Framework and Tools for Material Integration

Superconducting detectors with sub-eV energy resolution have demonstrated success setting limits on Beyond the Standard Model (BSM) physics due to their unique sensitivity to low-energy events. G4CMP, a Geant4-based extension for condensed matter physics, provides a comprehensive toolkit for modeling phonon and charge dynamics in cryogenic materials. This paper introduces a technical formalism to support the superconducting qubit and low-threshold detector community in implementing phonon simulations in custom materials into the G4CMP. As a case study, we present the results of a detailed analysis of silica phonon transport properties relevant for simulating substrate backgrounds in Beryllium Electron capture in Superconducting Tunnel junctions (BeEST)-style experiments using G4CMP. Additionally, Python-based tools were developed to aid users in implementing their own materials and are available on the G4CMP repository.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

High-order sampling schemes for path integrals and Gaussian chain simulations of polymers

In this work, we demonstrate that path-integral schemes, derived in the context of many-body quantum systems, benefit the simulation of Gaussian chains representing polymers. Specifically, we show how to decrease discretization corrections with little extra computation from the usual O(1/P{sup 2}) to O(1/P{sup 4}), where P is the number of beads representing the chains. As a consequence, high-order integrators necessitate much smaller P than those commonly used. Particular emphasis is placed on the questions of how to maintain this rate of convergence for open polymers and for polymers confined by a hard wall as well as how to ensure efficient sampling. The advantages of the high-order sampling schemes are illustrated by studying the surface tension of a polymer melt and the interface tension in a binary homopolymers blend.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

MixPI: Mixed-time slicing path integral software for quantized molecular dynamics simulations

We introduce the MixPI software to implement path integral molecular dynamics (PIMD) simulations for the study of condensed phase systems where nuclear quantum effects (NQEs) are important. In contrast to existing PIMD simulation software, MixPI enables the implementation of mixed quantum–classical path integral simulations where only a subset of system degrees of freedom (dofs) are treated quantum mechanically in an extended phase space while the remaining dofs are described classically. We expect this software to be particularly useful for simulations of electron and proton transfer in condensed phase systems, as well as for the study of biological and material systems where only a handful of dofs contribute significantly to the observed NQEs. We demonstrate the use of MixPI in two different systems. The first is a simple water model where we implement a set of mixed quantum–classical simulations to compute average energy and radial distribution functions. We use these simulations to benchmark the effectiveness of MixPI and to demonstrate how it enables systematic investigation into the origin of observed NQEs. We then compute radial distribution functions for a system where MixPI is essential: a solvated metal (M 2+ ) cation described using an explicit quantized electron localized on an M 3+ ion in water.

chemical physics↗