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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Nuclear Materials Packaging, Transportation, and Systems Analysis Group Software Quality Assurance Plan: ANSYS Mechanical Finite Element Analysis Software Version 2023R1

ANSYS Inc. develops and markets engineering simulation software and services used in the aerospace, automotive, manufacturing, electronics, biomedical, energy, defense, and many other industries. ANSYS is dedicated to engineering simulation and is the world’s leading software provider. ANSYS was founded in 1970 and is headquartered in Canonsburg, Pennsylvania. ANSYS provides an engineering analysis tool combining structural, thermal, computational fluid dynamics, acoustic, and electromagnetic simulation capabilities. ANSYS has two main programs, which use the same solvers: (1) Mechanical APDL (ANSYS Design Parametric Language), a Fortran-based coding platform, and (2) ANSYS Workbench, which uses a graphical user interface to aid in finite element analysis implementation. This plan covers both APDL and Workbench. The ANSYS computer program is a large-scale, multipurpose finite element program that can be used to solve several classes of engineering analyses. The analysis capabilities of ANSYS include the ability to solve static and dynamic structural analyses, steady-state and transient heat transfer problems, mode-frequency and buckling eigenvalue problems, static or time-varying magnetic analyses, and various types of field and coupled-field applications. The program contains many special features that allow nonlinearities or secondary effects such as plasticity, large strain, hyperelasticity, creep, swelling, large deflections, contact, stress stiffening, temperature dependency, material anisotropy, and radiation to be included in the solution. As ANSYS has been developed, other special capabilities such as substructuring, submodeling, random vibration, kinetostatics, kinetodynamics, free convection fluid analysis, acoustics, magnetics, piezoelectrics, coupled-field analysis, and design optimization have been added to the program. These capabilities contribute further to making ANSYS a multipurpose analysis tool for varied engineering disciplines. The ANSYS program has been in commercial use for over 50 years and has been used extensively in the aerospace, automotive, construction, electronic, energy services, manufacturing, nuclear, plastics, oil, and steel industries. Additionally, many consulting firms and hundreds of universities have used ANSYS for analysis, research, and educational purposes. ANSYS is recognized worldwide as one of the most widely used and capable programs of its type. Ansys design analysis software is the first created within a quality system with ISO 9001 certification, the internationally accepted quality standard. Product development, testing, maintenance and support processes also meet the United States Nuclear Regulatory Commission's quality requirements, as they have for nearly four decades. The Quality Assurance Service Agreement is suitable for the customers working in the nuclear industry who need to meet specific federal regulations including 10CRF50 Appendix B and provisions of 10CFR21. ANSYS has retained its original International Organization for Standardization (ISO) 9001 accreditation certificate since1995-05-04, It’s current certificate is valid until 2027-05-29.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

Impact of detector simulation in particle physics collider experiments

Through the last three decades, precise simulation of the interactions of particles with matter and modeling of detector geometries has proven to be of critical importance to the success of the international high-energy physics experimental programs. For example, the detailed detector modeling and accurate physics of the Geant4-based simulation software of the CMS and ATLAS particle physics experiments at the European Center of Nuclear Research (CERN) Large Hadron Collider (LHC) was a determinant factor for these collaborations to deliver physics results of outstanding quality faster than any hadron collider experiment ever before. This review article highlights the impact of detector simulation on particle physics collider experiments. It presents numerous examples of the use of simulation, from detector design and optimization, through software and computing development and testing, to cases where the use of simulation samples made a difference in the accuracy of the physics results and publication turnaround, from data-taking to submission. It also presents the economic impact and cost of simulation in the CMS experiment. Future experiments will collect orders of magnitude more data, taxing heavily the performance of simulation and reconstruction software for increasingly complex detectors. Consequently, it becomes urgent to find solutions to speed up simulation software in order to cope with the increased demand in a time of flat budgets. The study ends with a short discussion on the potential solutions that are being explored, by leveraging core count growth in multicore machines, using new generation coprocessors, and re-engineering of HEP code for concurrency and parallel computing.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Gas Flow in the Capillary of the Atmosphere-to-Vacuum Interface of Mass Spectrometers

Numerical simulations of a gas flow through a capillary being a part of mass spectrometer atmospheric interface were performed using a detailed laminar flow model. The simulated interface consisted of atmospheric and forevacuum volumes connected via a thin capillary. The pressure in the forevacuum volume where the gas was expanding after passing through the capillary was varied in the wide range from 10 to 900 mbar in order to study the volume flow rate as well as the other flow parameters as functions of the pressure drop between the atmospheric and forevacuum volumes. The capillary wall temperature was varied in the range from 24 to 150 °C. Numerical integration of the complete system of Navier-Stokes equations for a viscous compressible gas taking into account the heat transfer was performed using the standard gas dynamic simulation software package ANSYS CFX. The simulation results were compared with experimental measurements of gas flow parameters both performed using our experimental setup and taken from the literature. The simulated volume flow rates through the capillary differed no more than by 10% from the measured ones over the entire pressure and temperatures ranges. A conclusion was drawn that the detailed digital laminar model is able to quantitatively describe the measured gas flow rates through the capillaries under conditions considered. .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Synchronization Algorithms for Co-Simulation of Power Grid and Communication Networks

The ongoing modernization of power grids consists of integrating them with communication networks in order to achieve robust and resilient control of grid operations. To understand the operation of the new smart grid, one approach is to use simulation software. Unfortunately, current power grid simulators at best utilize inadequate approximations to simulate communication networks, if at all. Cooperative simulation of specialized power grid and communication network simulators promises to more accurately reproduce the interactions of real smart grid deployments. However, co-simulation is a challenging problem. A co-simulation must manage the exchange of informa- tion, including the synchronization of simulator clocks, between all simulators while maintaining adequate computational perfor- mance. This paper describes two new conservative algorithms for reducing the overhead of time synchronization, namely Active Set Conservative and Reactive Conservative. We provide a detailed analysis of their performance characteristics with respect to the current state of the art including both conservative and optimistic synchronization algorithms. In addition, we provide guidelines for selecting the appropriate synchronization algorithm based on the requirements of the co-simulation. The newly proposed algorithms are shown to achieve as much as 14% and 63% im- provement, respectively, over the existing conservative algorithm.

co-simulation↗
DOE OSTI2025

athenapk

The LANL fork of the AthenaPK project, which contains curvlinear coordinates The Code is a set of modifications to AthenaPK, an existing open source 3D hydrodynamics and magnetohydrodynamics simulation software for astrophysics, which enable simulation with uniform curvilinear geometries. Specifically it extends the existing Cartesian coordinates to uniform spherical coordinate and uniform cylindrical coordinate systems

Miller, Jonah [@LANL]↗
DOE OSTI2014

Long Range Debye-Hückel Correction for Computation of Grid-based Electrostatic Forces Between Biomacromolecules

Brownian dynamics (BD) simulations can be used to study very large molecular systems, such as models of the intracellular environment, using atomic-detail structures. Such simulations require strategies to contain the computational costs, especially for the computation of interaction forces and energies. A common approach is to compute interaction forces between macromolecules by precomputing their interaction potentials on three-dimensional discretized grids. For long-range interactions, such as electrostatics, grid-based methods are subject to finite size errors. We describe here the implementation of a Debye-Hückel correction to the grid-based electrostatic potential used in the SDA BD simulation software that was applied to simulate solutions of bovine serum albumin and of hen egg white lysozyme.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2021

diyepw: A Python package for Do-It-Yourself EnergyPlus weather file generation

diyepw allows for quick and easy generation of a set of EnergyPlus weather (EPW) files for a given location over a given historical period. The user can obtain weather files using an open-source, automated workflow by simply specifying the location of interest using the World Meteorological Organization weather station ID number, and specifying a year or set of years for which to generate EPW files. Building energy modelers can use these auto-generated weather files in building performance simulations to represent the actual observed weather conditions in the location(s) of interest, based on meteorological observations obtained from the National Oceanic and Atmospheric Administration's Integrated Surface Database. Because observed weather data are not available for every meteorological variable specified in the EPW format, diyepw starts with a widely-used set of typical meteorological year (TMY) files, using them as the template to generate new EPW files by substituting in the observed values of selected meteorological variables that are known to affect building energy performance. Its output is a weather file or group of weather files that conform to the data standards associated with the EPW format so they can be used with any building performance simulation software employing EnergyPlus as its simulation engine.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2011

GPAW - massively parallel electronic structure calculations with Python-based software.

Electronic structure calculations are a widely used tool in materials science and large consumer of supercomputing resources. Traditionally, the software packages for these kind of simulations have been implemented in compiled languages, where Fortran in its different versions has been the most popular choice. While dynamic, interpreted languages, such as Python, can increase the effciency of programmer, they cannot compete directly with the raw performance of compiled languages. However, by using an interpreted language together with a compiled language, it is possible to have most of the productivity enhancing features together with a good numerical performance. We have used this approach in implementing an electronic structure simulation software GPAW using the combination of Python and C programming languages. While the chosen approach works well in standard workstations and Unix environments, massively parallel supercomputing systems can present some challenges in porting, debugging and profiling the software. In this paper we describe some details of the implementation and discuss the advantages and challenges of the combined Python/C approach. We show that despite the challenges it is possible to obtain good numerical performance and good parallel scalability with Python based software.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2019

Scaling Input Distributions for Probabilistic Models - 19472

It is important to address scaling issues when building models to support risk-based decisions for radioactive waste disposal sites. Currently, probabilistic risk assessment and probabilistic performance assessment models are run for multiple realizations where each realization uses one value from each input distribution over the entire modeled time. The input distributions represent the current state of knowledge in the mean of the input variable over the spatial region of interest and over the time period of the model run. This paper focuses on the time factor in input distribution scaling because it presents more serious conceptual and distributional challenges than the spatial factor. One of the challenges in temporal scaling is the effect of non-linearity on propagation of distribution uncertainty through to uncertainty in results. Radioactive waste disposal models tend to have both linear and non-linear components in their models. Dose assessment calculations are typically represented by linear models, while contaminant transport models have linear and non-linear components. In principle, temporal scaling of input parameter distributions for a linear model is straightforward, but scaling of input distributions for non-linear models is not. This paper uses examples to investigate the effects of input distribution temporal scaling on simple linear and non-linear models. Different scaling scenarios were investigated by comparing three analysis tools: analytical mathematical representations, statistical software programming, and GoldSim Monte Carlo simulation software. R statistical software is an open source statistical programming language often used for statistical analyses and graphical representation of data. GoldSim is a robust probabilistic dynamic modeling platform used in performance assessment modeling of radioactive waste sites. A simple linear model, a quadratic model and a multiplicative model were the cases explored for each of these tools. For the three analysis tools considered and with each of the scaling cases, 1,000 realizations were implemented from distributions of the random variables of interest. This is a sufficient number of realizations for simple models to capture the model space. An annual temporal resolution of a 100-year simulation period was chosen for all models and analysis tools. The effects of temporal scaling were demonstrated by investigating two different options for time scaling. Option 1 was set up so that the input distributions represented the expected value on an annual time scale, and a new value from that distribution was chosen every year (at every time step which equaled a year) for 100 years. In Option 2, the input distributions were scaled to represent the expected mean value of the input variable over the 100 years of simulation, and one value from that distribution was chosen for the entire elapsed time. Results show agreement across the three analysis tools. As expected, the linear models have identical results for the two different scaling Options, and the non-linear models diverge in the results for different time scale implementation. The implications of this work point to the need for careful consideration of input distribution temporal scaling. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

Transitioning NWChem to the Next Generation of Manycore Machines

The NorthWest Chemistry (NWChem) modeling software is a popular molecular chemistry simulation software that was designed from the start to work on massively parallel processing supercomputers[6, 28, 49]. It contains an umbrella of modules that today includes Self Consistent Field (SCF), second order Mller-Plesset perturbation theory (MP2), Coupled Cluster, multi-conguration selfconsistent eld (MCSCF), selected conguration interaction (CI), tensor contraction engine (TCE) many body methods, density functional theory (DFT), time-dependent density functional theory (TDDFT), real time time-dependent density functional theory, pseudopotential plane-wave density functional theory (PSPW), band structure (BAND), ab initio molecular dynamics, Car-Parrinello molecular dynamics, classical molecular dynamics (MD), QM/MM, AIMD/MM, GIAO NMR, COSMO, COSMO-SMD, and RISM solvation models, free energy simulations, reaction path optimization, parallel in time, among other capabilities[ 22]. Moreover new capabilities continue to be added with each new release.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2017

Transitioning NWChem to the Next Generation of Manycore Machines

The NorthWest chemistry (NWChem) modeling software is a popular molecular chemistry simulation software that was designed from the start to work on massively parallel processing supercomputers [1-3]. It contains an umbrella of modules that today includes self-consistent eld (SCF), second order Møller-Plesset perturbation theory (MP2), coupled cluster (CC), multiconguration self-consistent eld (MCSCF), selected conguration interaction (CI), tensor contraction engine (TCE) many body methods, density functional theory (DFT), time-dependent density functional theory (TDDFT), real-time time-dependent density functional theory, pseudopotential plane-wave density functional theory (PSPW), band structure (BAND), ab initio molecular dynamics (AIMD), Car-Parrinello molecular dynamics (MD), classical MD, hybrid quantum mechanics molecular mechanics (QM/MM), hybrid ab initio molecular dynamics molecular mechanics (AIMD/MM), gauge independent atomic orbital nuclear magnetic resonance (GIAO NMR), conductor like screening solvation model (COSMO), conductor-like screening solvation model based on density (COSMO-SMD), and reference interaction site model (RISM) solvation models, free energy simulations, reaction path optimization, parallel in time, among other capabilities [4]. Moreover, new capabilities continue to be added with each new release.

Bylaska, Eric J.↗
DOE OSTI2015

MEMS 3-DoF gyroscope design, modeling and simulation through equivalent circuit lumped parameter model

Pre-fabrication, behavioural and performance analysis with computer aided design (CAD) tools is a common and fabrication cost effective practice. In light of this we present a simulation methodology for a dual-mass oscillator based 3 Degree of Freedom (3-DoF) MEMS gyroscope. 3-DoF Gyroscope is modeled through lumped parameter models using equivalent circuit elements. These equivalent circuits consist of elementary components which are counterpart of their respective mechanical components, used to design and fabricate 3-DoF MEMS gyroscope. Complete designing of equivalent circuit model, mathematical modeling and simulation are being presented in this paper. Behaviors of the equivalent lumped models derived for the proposed device design are simulated in MEMSPRO T-SPICE software. Simulations are carried out with the design specifications following design rules of the MetalMUMPS fabrication process. Drive mass resonant frequencies simulated by this technique are 1.59 kHz and 2.05 kHz respectively, which are close to the resonant frequencies found by the analytical formulation of the gyroscope. The lumped equivalent circuit modeling technique proved to be a time efficient modeling technique for the analysis of complex MEMS devices like 3-DoF gyroscopes. The technique proves to be an alternative approach to the complex and time consuming couple field analysis Finite Element Analysis (FEA) previously used.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Development of Application Function Blocks for Power-Hardware-in-the-Loop Testing of Grid-Connected Inverters: Preprint

Stability and accuracy of the PHIL platform has been a common problem and challenging issue for a long time, thus continuous efforts and research have been devoted to developing interface algorithms to improve upon this. Some of existing works exhibit promising solutions to compensate the errors in the PHIL platform. However, there is a need to harmonize various solutions into a standard framework that provides a general solution for various PHIL test beds and that can be reused with minimum modifications to avoid extra effort. A good way to do this is by using application function blocks (AFBs), which are model-based and can be developed as a standard library component, thus achieving satisfactory reusability and reconfigurability for various platforms. Since PHIL simulation has the flexibility of the software simulation, proper functions can be easily implemented in the digital real-time simulator (DRTS) to preprocess the reference signal before sending it to the power amplifier. Therefore, this paper aims to develop standard AFBs in DRTS for the PHIL interface to test grid-connected inverters. The PHIL interface algorithm is separated into five AFBs that will be presented in detail in this paper.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2012

Low Cost Chemical Feedstocks Using an Improved and Energy Efficient Natural Gas Liquid (NGL) Removal Process (Final Technical Report)

The overall objective of this project is to develop a new low-cost and energy efficient Natural Gas Liquid (NGL) recovery process - through a combination of theoretical, bench-scale and pilot-scale testing - so that it could be offered to the natural gas industry for commercialization. The new process, known as the IROA process, is based on U.S. patent No. 6,553,784, which if commercialized, has the potential of achieving substantial energy savings compared to currently used cryogenic technology. When successfully developed, this technology will benefit the petrochemical industry, which uses NGL as feedstocks, and will also benefit other chemical industries that utilize gas-liquid separation and distillation under similar operating conditions. Specific goals and objectives of the overall program include: (i) collecting relevant physical property and Vapor Liquid Equilibrium (VLE) data for the design and evaluation of the new technology, (ii) solving critical R&D issues including the identification of suitable dehydration and NGL absorbing solvents, inhibiting corrosion, and specifying proper packing structure and materials, (iii) designing, construction and operation of bench and pilot-scale units to verify design performance, (iv) computer simulation of the process using commercial software simulation platforms such as Aspen-Plus and HYSYS, and (v) preparation of a commercialization plan and identification of industrial partners that are interested in utilizing the new technology.

03 NATURAL GAS↗
DOE OSTI2020

Cathode Modeling and Diode Performance in a Planar Geometry using Space-charge-limited Emission

Space-charge-limited (SCL) emission parameters are varied to study the performance effects in a planar diode using an electromagnetic particle-in-cell simulation software suite, EMPIRE. Oscillations in the simulations are found and linked to the emission parameters, namely the breakdown threshold, the emission delay time, and the current density ramp time. The oscillations are suggested to be a transverse oscillator due to the perfect magnetic conductor boundary condition in steady-state operation and the formation of a virtual cathode in the diode driven by the SCL boundary condition.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Modeling and Simulation of Austenitic Welds and Coarse-grained Specimens: Part II

The Pacific Northwest National Laboratory (PNNL) is conducting confirmatory research for the U.S. Nuclear Regulatory Commission (NRC) to evaluate commercially available nondestructive examination (NDE) modeling and simulation software used in the nuclear industry. Simulation results from ultrasonic testing (UT) models can inform the design and qualification of inspection techniques and help interpret inspection results. CIVA is a modeling and simulation package developed by the French Alternative Energies and Atomic Energy Commission (CEA). CIVA was selected for this study because it is readily available and has been used for NDE in the US commercial nuclear power industry. This report is focused on completing the efforts initiated in the previous PNNL report to evaluate UT modeling and simulation performance, reliability, and accuracy in relation to common inservice inspection (ISI) scenarios in nuclear power plants (NPP). This work will be used to provide guidance when establishing methods to perform and evaluate simulations for more standardized model implementation, simulation analysis, and interpretation of results.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

PyEmittance: A General Python Package for Particle Beam Emittance Measurements With Adaptive Quadrupole Scans [Poster]

We present PyEmittance: a new Python package for general particle beam emittance measurements that offers adaptive quadrupole scans and is designed for robust and flexible integration with Python-based software, with online accelerators, and with simulation software. It is open source software, and can be installed via the command pip install pyemittance.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Integration of Decentralized Graph-Based Multi-Agent Reinforcement Learning with Digital Twin for Traffic Signal Optimization

Machine learning (ML) methods, particularly Reinforcement Learning (RL), have gained widespread attention for optimizing traffic signal control in intelligent transportation systems. However, existing ML approaches often exhibit limitations in scalability and adaptability, particularly within large traffic networks. This paper introduces an innovative solution by integrating decentralized graph-based multi-agent reinforcement learning (DGMARL) with a Digital Twin to enhance traffic signal optimization, targeting the reduction of traffic congestion and network-wide fuel consumption associated with vehicle stops and stop delays. In this approach, DGMARL agents are employed to learn traffic state patterns and make informed decisions regarding traffic signal control. The integration with a Digital Twin module further facilitates this process by simulating and replicating the real-time asymmetric traffic behaviors of a complex traffic network. The evaluation of this proposed methodology utilized PTV-Vissim, a traffic simulation software, which also serves as the simulation engine for the Digital Twin. The study focused on the Martin Luther King (MLK) Smart Corridor in Chattanooga, Tennessee, USA, by considering symmetric and asymmetric road layouts and traffic conditions. Comparative analysis against an actuated signal control baseline approach revealed significant improvements. Experiment results demonstrate a remarkable 55.38% reduction in Eco_PI, a developed performance measure capturing the cumulative impact of stops and penalized stop delays on fuel consumption, over a 24 h scenario. In a PM-peak-hour scenario, the average reduction in Eco_PI reached 38.94%, indicating the substantial improvement achieved in optimizing traffic flow and reducing fuel consumption during high-demand periods. These findings underscore the effectiveness of the integrated DGMARL and Digital Twin approach in optimizing traffic signals, contributing to a more sustainable and efficient traffic management system.

42 ENGINEERING↗