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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
NASA NTRS1984

Computer simulation of surface and film processes

All the investigations which were performed employed in one way or another a computer simulation technique based on atomistic level considerations. In general, three types of simulation methods were used for modeling systems with discrete particles that interact via well defined potential functions: molecular dynamics (a general method for solving the classical equations of motion of a model system); Monte Carlo (the use of Markov chain ensemble averaging technique to model equilibrium properties of a system); and molecular statics (provides properties of a system at T = 0 K). The effects of three-body forces on the vibrational frequencies of triatomic cluster were investigated. The multilayer relaxation phenomena for low index planes of an fcc crystal was analyzed also as a function of the three-body interactions. Various surface properties for Si and SiC system were calculated. Results obtained from static simulation calculations for slip formation were presented. The more elaborate molecular dynamics calculations on the propagation of cracks in two-dimensional systems were outlined.

Tiller, W. A.↗
DOE OSTI2021

Automatic Differentiation in MetaPhysicL and Its Applications in MOOSE

Efficient solution via Newton’s method of nonlinear systems of equations requires an accurate representation of the Jacobian, corresponding to the derivatives of the component residual equations with respect to the degrees of freedom. In practice these systems of equations often arise from spatial discretization of partial differential equations used to model physical phenomena. These equations may involve domain motion or material equations that are complex functions of the systems’ degrees of freedom. Computing the Jacobian by hand in these situations is arduous and prone to error. Finite difference approximations of the Jacobian or its action are prone to truncation error, especially in multiphysics settings. Symbolic differentiation packages may be used, but often result in an excessive number of terms in realistic model scenarios. An alternative to symbolic and numerical differentiation is automatic differentiation (AD), which propagates derivatives with every elementary operation of a computer program, corresponding to continual application of the chain rule. Automatic differentiation offers the guarantee of an exact Jacobian at a relatively small overhead cost. In this work, we outline the adoption of AD in the Multiphysics Object Oriented Simulation Environment (MOOSE) via the MetaPhysicL package. We describe the application of MOOSE’s AD capability to several sets of physics that were previously infeasible to model via hand-coded or Jacobian-free simulation techniques, including arbitrary Lagrangian-Eulerian and level-set simulations of laser melt pools, phase-field simulations with free energies provided through neural networks, and metallic nuclear fuel simulations that require inner Newton loop calculation of nonlinear material properties.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1973

Computer model of cardiovascular control system responses to exercise

Approaches of systems analysis and mathematical modeling together with computer simulation techniques are applied to the cardiovascular system in order to simulate dynamic responses of the system to a range of exercise work loads. A block diagram of the circulatory model is presented, taking into account arterial segments, venous segments, arterio-venous circulation branches, and the heart. A cardiovascular control system model is also discussed together with model test results.

Croston, R. C.↗
NASA NTRS1980

Simulation of orbital radar images

The operating parameters for spaceborne synthetic aperture imaging radar systems was addressed in the cost effective manner by using simulation techniques. The use of airborne images, Seasat images, and computer simulation were the first computer simulation of spaceborne radar imagery was analyzed for system definition studies. Analysis of the simulation indicates that incidence angles as small as 30 are useful for general terrain geomorphologic analysis.

Saunders, R. S.↗
NASA NTRS1984

The effect of rotation on turbulence structure

Rotating turbulent channel flow has been simulated numerically using the large-eddy-simulation technique. With a three-dimensional, time-dependent, numerical simulation of turbulence, it was possible to obtain detailed flow-field information which had not been available previously from experiments. This information was used to study the structure and statistical properties of the flow with externally imposed rotation. It was found that in agreement with experimental observations, the Coriolis force introduced by the system rotation could stabilize/destabilize turbulence. The large-scale motion observed in the experiment was also found to exist in the computed flow field.

Kim, J.↗
NASA NTRS1985

MOS integrated circuit fault modeling

Three digital simulation techniques for MOS integrated circuit faults were examined. These techniques embody a hierarchy of complexity bracketing the range of simulation levels. The digital approaches are: transistor-level, connector-switch-attenuator level, and gate level. The advantages and disadvantages are discussed. Failure characteristics are also described.

Sievers, M.↗
NASA NTRS1987

The IDEAL (Integrated Design and Engineering Analysis Languages) modeling methodology: Capabilities and Applications

The IDEAL (Integrated Design and Engineering Analysis Languages) modeling methodology has been formulated and applied over a five-year period. It has proven to be a unique, integrated approach utilizing a top-down, structured technique to define and document the system of interest; a knowledge engineering technique to collect and organize system descriptive information; a rapid prototyping technique to perform preliminary system performance analysis; and a sophisticated simulation technique to perform in-depth system performance analysis.

Evers, Ken H.↗
NASA NTRS1967

Thermal laboratory report

Uniformity filtering, spectral filtering, and spectral matching using krypton and xenon lamps in solar simulation techniques development

SPECTRAL ANALYSIS↗
DOE OSTI2020

Phase behavior of continuous-space systems: A supervised machine learning approach

The phase behavior of complex fluids is a challenging problem for molecular simulations. Supervised machine learning (ML) methods have shown potential for identifying the phase boundaries of lattice models. In this work, we extend these ML methods to continuous-space systems. We propose a convolutional neural network model that utilizes grid-interpolated coordinates of molecules as input data of ML and optimizes the search for phase transitions with different filter sizes. We test the method for the phase diagram of two off-lattice models, namely, the Widom–Rowlinson model and a symmetric freely jointed polymer blend, for which results are available from standard molecular simulations techniques. The ML results show good agreement with results of previous simulation studies with the added advantage that there is no critical slowing down. We find that understanding intermediate structures near a phase transition and including them in the training set is important to obtain the phase boundary near the critical point. The method is quite general and easy to implement and could find wide application to study the phase behavior of complex fluids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

ChIMES: A Machine-Learned Interatomic Model Targeting Improved Description of Condensed Phase Chemistry in Energetic Materials

In this report we detail completion of a Physics and Engineering Model Level Two Milestone targeting improved reactive interatomic potentials (IAPs) for energetic materials (EM) through machine learning. The specific goals of this milestone were to develop, validate, and document a new reactive molecular dynamics method for EM, based on machine learning by (1) generating databases of first-principles-derived forces, stresses, and energies for HN3 and 3,4-bis(3-nitrofurazan- 4-yl)furoxan (DNTF) (2) generate atomistic force fields from these databases via ML, and (3) benchmark model performance against first principles calculations. These goals were achieved by (1) further developing a machine learned reactive IAP and generation approach (i.e. the Chebyshev Interaction Model for Efficient Simulation or “ChIMES”), for which resulting IAPs can approach the predictive power of quantum-mechanical approaches at a fraction of the computational expense, and (2) applying the ChIMES framework to develop models for HN3 and DNTF. We find that for simple energetic materials like HN3, high accuracy ChIMES models can be obtained through application of a fitting approach that does not use active machine learning. We demonstrate the suitability of ChIMES models for simulations involving EM by using the HN3 model in multiscale shock technique simulations to predict the HN3 Chapman-Jouguet detonation state and investigate chemical evolution out to 1 ns following shock compression. This model is then used in larger direct shock (DS) simulations for a preliminary investigation of how bubbles (i.e. voids) influence material response under shock compression. We find that more complex EM (i.e. DNTF) necessitate a more sophisticated fitting approach, and develop a new active learning method and python tool to meet this challenge. We demonstrate that this fitting approach yields ChIMES models that out-perform commonly used standard reactive IAPs as well as semi-empirical quantum methods, and discuss the systematic improvability of these actively learned ChIMES models. We also describe challenges related to model development for EM such as DNTF, for which few experimental or previous simulation data are available (e.g. which could otherwise inform generation of training data). To overcome this issue, we establish a semi-empirical quantum ChIMES capability which can be used to efficiently map out relevant thermodynamic and configurational space, and generate ChIMES-IAP training data in a multiscale manner. We also show that these semi-empirical quantum ChIMES models can be used to generate predictions for the shock Hugoniot (the Hugoniot is the locus of thermodynamic states found in a shocked material) equation of state, investigate related thermochemistry, and explore carbon condensation following shock compression. This work represents a substantial advance in our atomistic modeling capability for EM that will provide much needed information on the chemistry of detonation for continued development of continuum models based on the Cheetah thermochemical code.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2007

Stress Rupture Life Reliability Measures for Composite Overwrapped Pressure Vessels

Composite Overwrapped Pressure Vessels (COPVs) are often used for storing pressurant gases onboard spacecraft. Kevlar (DuPont), glass, carbon and other more recent fibers have all been used as overwraps. Due to the fact that overwraps are subjected to sustained loads for an extended period during a mission, stress rupture failure is a major concern. It is therefore important to ascertain the reliability of these vessels by analysis, since the testing of each flight design cannot be completed on a practical time scale. The present paper examines specifically a Weibull statistics based stress rupture model and considers the various uncertainties associated with the model parameters. The paper also examines several reliability estimate measures that would be of use for the purpose of recertification and for qualifying flight worthiness of these vessels. Specifically, deterministic values for a point estimate, mean estimate and 90/95 percent confidence estimates of the reliability are all examined for a typical flight quality vessel under constant stress. The mean and the 90/95 percent confidence estimates are computed using Monte-Carlo simulation techniques by assuming distribution statistics of model parameters based also on simulation and on the available data, especially the sample sizes represented in the data. The data for the stress rupture model are obtained from the Lawrence Livermore National Laboratories (LLNL) stress rupture testing program, carried out for the past 35 years. Deterministic as well as probabilistic sensitivities are examined.

Murthy, Pappu L. N.↗
NASA NTRS2014

EVA Suit R and D for Performance Optimization

Designing a planetary suit is very complex and often requires difficult trade‐offs between performance, cost, mass, and system complexity. To verify that new suit designs meet requirements, full prototypes must be built and tested with human subjects. However, numerous design iterations will occur before the hardware meets those requirements. Traditional draw‐prototype‐test paradigms for R&D are prohibitively expensive with today's shrinking Government budgets. Personnel at NASA are developing modern simulation techniques which focus on human‐centric designs by creating virtual prototype simulations and fully adjustable physical prototypes of suit hardware. During the R&D design phase, these easily modifiable representations of an EVA suit's hard components will allow designers to think creatively and exhaust design possibilities before they build and test working prototypes with human subjects. It allows scientists to comprehensively benchmark current suit capabilities and limitations for existing suit sizes and sizes that do not exist. This is extremely advantageous and enables comprehensive design down‐selections to be made early in the design process, enables the use of human performance as design criteria, and enables designs to target specific populations

Cowley, Matthew S.↗
NASA NTRSDate not supplied

Simultaneous Trajectory Tracking Control and Online Mass Estimation for a Regolith Excavating Robot via Integral Concurrent Learning

An adaptive controller is developed for a regolith excavation robot to determine the mass of excavated material and to account for the effects of gravity and friction while on the surface of other celestial bodies. A data-based integral concurrent learning (ICL) parameter update law accounts for and estimates the unknown mass, gravity, and friction parameters. A Lyapunov-based analysis proves that the trajectory tracking error and the parameter estimate errors exponentially converge to zero. An estimation of the mass of regolith excavated by the robot is calculated from the estimated parameters. A simulation study is performed to show the performance of the developed technique. Simulation results show that for 3 kilograms of excavated material, the mass estimate has an error of 4.9 grams.

Max L. Greene↗
NASA NTRS1995

Efficient finite element simulation of slot spirals, slot radomes and microwave structures

This progress report contains the following two documents: (1) 'Efficient Finite Element Simulation of Slot Antennas using Prismatic Elements' - A hybrid finite element-boundary integral (FE-BI) simulation technique is discussed to treat narrow slot antennas etched on a planar platform. Specifically, the prismatic elements are used to reduce the redundant sampling rates and ease the mesh generation process. Numerical results for an antenna slot and frequency selective surfaces are presented to demonstrate the validity and capability of the technique; and (2) 'Application and Design Guidelines of the PML Absorber for Finite Element Simulations of Microwave Packages' - The recently introduced perfectly matched layer (PML) uniaxial absorber for frequency domain finite element simulations has several advantages. In this paper we present the application of PML for microwave circuit simulations along with design guidelines to obtain a desired level of absorption. Different feeding techniques are also investigated for improved accuracy.

Gong, J.↗
DOE OSTI2021

Application of Machine Learning Techniques to an Agent-Based Model of Pantoea

Agent-based modeling (ABM) is a powerful simulation technique which describes a complex dynamic system based on its interacting constituent entities. While the flexibility of ABM enables broad application, the complexity of real-world models demands intensive computing resources and computational time; however, a metamodel may be constructed to gain insight at less computational expense. Here, we developed a model in NetLogo to describe the growth of a microbial population consisting of Pantoea . We applied 13 parameters that defined the model and actively changed seven of the parameters to modulate the evolution of the population curve in response to these changes. We efficiently performed more than 3,000 simulations using a Python wrapper, NL4Py . Upon evaluation of the correlation between the active parameters and outputs by random forest regression, we found that the parameters which define the depth of medium and glucose concentration affect the population curves significantly. Subsequently, we constructed a metamodel, a dense neural network, to predict the simulation outputs from the active parameters and found that it achieves high prediction accuracy, reaching an R 2 coefficient of determination value up to 0.92. Our approach of using a combination of ABM with random forest regression and neural network reduces the number of required ABM simulations. The simplified and refined metamodels may provide insights into the complex dynamic system before their transition to more sophisticated models that run on high-performance computing systems. The ultimate goal is to build a bridge between simulation and experiment, allowing model validation by comparing the simulated data to experimental data in microbiology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

CyDER: A Cyber Physical Co-simulation Platform for Distributed Energy Resources in Smartgrids

The CyDER project aimed at developing an open-source, modular and scalable co-simulation platform for power grids with large shares of Distributed Energy Resources (DERs). The project partners are the Lawrence Berkeley National Lab (LBNL), Lawrence Livermore National Lab (LLNL), PG&E, SolarCity, and ChargePoint. The prime recipient is LBNL; SolarCity and ChargePoint were partners for the project’s first two years. Increased DER integration introduces a number of challenges in power grid operation including a more dynamic interaction between the transmission grid and distribution grids, and increased modeling complexity. Although specialized software exists to precisely model different components of the power system, it is far from trivial to integrate all various models and perform a holistic simulation. Instead of replicating all models in a common simulation program, a commonly accepted approach to tackle this model diversity is to couple third-party simulators and models through a co-simulation platform that coordinates information exchange among the various components. Following this line of research, this project’s objective was to develop a co-simulation platform based on a widely accepted industrial standard called Functional Mockup Interface (FMI). Within this process, the project developed models compliant with the FMI standard, called Functional Mockup Units (FMUs), and used them to perform various operational and planning power system analyses. Relying and building upon an industrial standard is the main differentiation of this project compared with previous or parallel efforts in the co-simulation area. Particular emphasis was put on delivering software utilities to facilitate setting up and running co-simulations by end-users. Furthermore, a strong aspect of this project is demonstrating that co-simulation techniques can be used to perform Hardware-in-the-Loop (HIL) simulations that couple software components (e.g., simulated models) with hardware components (e.g., real devices such PV systems and batteries). The long-term goal of CyDER project is to help establish FMI as a powerful standard for co-simulation and promote adoption by electric utilities and other interested stakeholders. The main accomplishments of the project include the development of several FMUs including distribution and transmission grid models, PV inverters with Volt/Var/Watt controllers, batteries, and predictive optimal controllers. Additionally, a unique software package was developed, called SimulatorToFMU, which is capable of exporting any Python-driven simulator or Python script as an FMU. This is an important contribution towards establishing FMI as one of the main co-simulation standards, because more and more third-party programs for sub-system modeling and simulation are delivered with Python APIs. The CyDER platform was used to perform PV hosting capacity analyses in real utility feeders with and without smart inverter controls, battery storage, and EV charging. Smart inverter controls include conventional Volt/Var/Watt controls for reactive power support and active power curtailment, but also predictive controls that optimize the charging and discharging profile of the battery connected on the DC side in order to minimize the customer’s economic benefit. Finally, an important result of this project is delivering an experimental setup that consists of residential-scale PV inverters with battery storage, a real-time grid simulator with an ideal voltage source as grid emulator, and micro Phasor Measurement Units (PMUs). All these components and additional software modules are coupled to one another using the FMI standard and can be co-simulated with the CyDER platform.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS1962

SIMULATION EQUIPMENT USED IN THE TRAINING OF ASTRONAUTS AND FLIGHT CONTROL CREWS IN PROJECT MERCURY

At the beginning of the Mercury Program it was realized that the entire preparation of the man for piloting the spacecraft would have to be done by use of simulation techniques. It was also realized that no single all-inclusive flight simulator could provide the astronaut with practice in all phases of the mission in a sufficiently realistic environment. To determine the simulation needs, the Mercury-Atlas flight was broken down into areas of astronaut mission responsibility and into areas of physiological and psychological factors affecting the astronaut. A study was made of existing and proposed devices to determine requirements, suitability, feasibility, and availability of these devices. The simulators and devices finally selected are listed in Figure 1. Omitted from this list are several devices that are not actually simulators, such as mockups and visual devices} disorientation devices such as the one at Pensacola, and airplane 0 g familiarization flights. The listings in Figure 1 are not by order of importance or time availability but rather in groupings of fixed-based and dynamic or moving-based simulators.

Training equipment↗
NASA NTRS1983

Transient nucleation in condensed systems

Using classical nucleation theory we consider transient nucleation occurring in a one-component, condensed system under isothermal conditions. We obtain an exact closed-form expression for the time dependent cluster populations. In addition, a more versatile approach is developed: a numerical simulation technique which models directly the reactions by which clusters are produced. This simulation demonstrates the evolution of cluster populations and nucleation rate in the transient regime. Results from the simulation are verified by comparison with exact analytical solutions for the steady state. Experimental methods for measuring transient nucleation are assessed, and it is demonstrated that the observed behavior depends on the method used. The effect of preexisting cluster distributions is studied. Previous analytical and numerical treatments of transient nucleation are compared to the solutions obtained from the simulation. The simple expressions of Kashchiev are shown to give good descriptions of the nucleation behavior.

Kelton, K. F.↗