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At least 1,153 records · Page 64

All sources NASA NTRS DOE OSTI

NASA NTRS2016

Interfacial Structure and Capacitance of Li-doped Ionic Liquid Electrolytes from Molecular Simulations

Ionic liquids have been proposed as candidate electrolytes for high-energy density, rechargeable batteries, supercapacitors, and hybrid energy storage devices. Though Li-salt is often present in these systems, its influence on interfacial properties is largely uncharacterized. We, thereby, present an extensive computational analysis, supported by experimental comparisons, of the properties of a representative set of these electrolytesat an ideal carbon interface as a function of Li-salt doping and voltage. We have performed polarizable molecular (MD) dynamics simulations, using the APPLEP force field, to evaluate electric double layer (EDL) capacitance and distribution of Li+ in the EDL. Differential capacitance exhibits the characteristic camel profile and is insensitive to Li-doping. Li+ localizes in the second molecular layer of the EDL, which is a result of confinement from free energy barriers associated with ion layering. Joint MDelectronic structure computations show the electrochemical window of the electrolytes to be a weak function of Li-doping. Estimates of supercapacitor specific energy are made using the computed window and capacitance. The magnitude and trends in specific energy are in good agreement with experiment.

batteries↗

DOE OSTI2019

Collaboration with NSTX in Calculations of Radiofrequency and Neutral Beam Heating and Current Drive

The overall objective of this project was to advance the understanding of heating and current drive necessary for toroidal magnetic confinement fusion energy reactors, and to provide accurate models for these sources to aid in understanding magneto-hydrodynamic, transport and boundary physics issues. Increased understanding is provided by computer simulation using the underlying physics laws, and will lead to greater reliability and increased efficiency of a power producing fusion reactor. The proposed work entailed applications of existing CompX Fokker-Planck, ray tracing, full-wave microwave, and particle diffusion calculator codes to the National Spherical Torus Experiment at Princeton Plasma Physics Laboratory. Special features of NSTX include that large ion orbits are emphasized in its geometry and thus offer a major opportunity within fusion research for focused exploration of their ubiquitous effects, including comparison with simulation codes. The CompX CQL3D Fokker-Planck code was be further adapted to the finite-orbit-width physics. Comparison with experiment ensured that the computer codes have sufficient accuracy to accurately model the experiments. Nonthermal distributions of energetic ions are produced in experiments-- and modeled with the codes-- exhibiting the signatures of auxiliary heating, transport, and radiation processes within the plasma. Using physics-based modeling, in conjunction with experimental data, nonthermal distributions can provide keys to validation and quantification of auxiliary heating physics. Nonthermal distributions also hold particular information on radial transport processes, not obscured by the smoothing Maxwellization effects of Coulomb collisions. Generally, radial transport is not well understood but is a key to efficient fusion energy production. By comparison with Fokker-Planck modeling, the velocity dependence of radial transport coefficients becomes experimentally accessible, particularly in cases of well-modeled sources such as neutral beams, fast wave power, or the toroidal electric field. It is clear from modeling of fast-wave interactions with ions that finite-orbit-width effects play a significant role. For example, a different set of ions is computed to intersect a given cyclotron resonance depending on whether or not radial orbit drifts are taken into account. Also, radial transport, associated bootstrap current, and alpha channeling depend on radial drifts. Ion cyclotron heating above the first harmonic interacts preferentially with higher velocity ions, giving large radial drifts. The CQL3D Fokker-Planck code, maintained by the proposers, is a physics based model used extensively within the US fusion community to compare with and interpret experimental observations. At the beginning of this grant, bounce-averages of the rf quasilinear and other operators have been performed neglecting the radial drifts which give finite orbit widths to the particle orbits. The proposed work included a major upgrade to CQL3D to include finite-orbit-width effects be accounted for by performing the bounce-averages of rf and neutral beam fast ions along guiding center orbits. This CQL3D enhancement provided microwave and neutral beam contributions to neoclassical radial transport coefficients for nonthermal distributions, and substantially increased the comprehensiveness of the ion model. Additional work validated Fokker-Planck and ray tracing modeling of neutral beam and high harmonic fast wave absorption and current drive against the NSTX experiment, as had been very successful for electron cyclotron current drive in the DIII-D tokamak at General Atomics and lower hybrid waves on C-Mod at MIT. The validation work was in conjunction with staff and graduate students at Princeton Plasma Physics Laboratory. This DOE grant supported fusion energy research, a potential long-term solution to the world's energy needs. The research grant under consideration, DE-SC0006614, provided research support at the 0.3 Full-Time-Equivalent level for application of computer models to aid in understanding and projecting efficacy of heating and current drive sources in the National Spherical Torus Experiment, a tokamak variant, at the Princeton Plasma Physics Laboratory. The NSTX experiment explores the physics of very tight aspect ratio, almost spherical tokamaks, aiming at producing steady-state fusion plasmas. The current drive is an integral part of the steady-state concept, maintaining the magnetic geometry in the steady-state tokamak.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1998

Verification and Quantification of Single Event Effects on High Speed SRAM in Terrestrial Environments

As integrated circuits become more sensitive to charged particles and neutrons, anomalous performance due to single event effects (SEE) is a concern and requires experimental verification and quantification. The Center for Applied Radiation Research (CARR) at Prairie View A&M University has developed experiments as a participant in the NASA ER-2 Flight Program, the APEX balloon flight program and the Student Launch Program. Other high altitude and ground level experiments of interest to DoD and commercial applications are being developed. The experiment characterizes the SEE behavior of high speed and high density SRAM's. The system includes a PC-104 computer unit, an optical drive for storage, a test board with the components under test, and a latchup detection and reset unit. The test program will continuously monitor the stored checkerboard data pattern in the SW and record errors. Since both the computer and the optical drive contain integrated circuits, they are also vulnerable to radiation effects. A latchup detection unit with discrete components will monitor the test program and reset the system when necessary. The first results will be obtained from the NASA ER-2 flights, which are now planned to take place in early 1998 from Dryden Research Center in California. The series of flights, at altitudes up to 70,000 feet, and a variety of flight profiles should yield a distribution of conditions for correlating SEES. SEE measurements will be performed from the time of aircraft power-up on the ground throughout the flight regime until systems power-off after landing.

Huff, H.↗

NASA NTRS1984

Computer control for automated flight test maneuvering

The application of an experimental flight test maneuver autopilot test technique for collecting aerodynamic and structural flight research data on a highly maneuverable aircraft is described in this paper. This technique, which was developed to increase the quality and quantity of data obtained during flight test, was applied to the highly maneuverable aircraft technology (HiMAT) vehicle. A primary flight experiment was to verify the design techniques used to develop the HiMAT aerodynamics and structures. This required the performance of maneuvers for collection of large quantities of high-quality pressure distribution, loads, and wing and canard deflection data. Flight data obtained while executing these research maneuvers are presented to demonstrate the effectiveness of this new technique.

Duke, E. L.↗

NASA NTRS2016

Characterization of Stereo Vision Performance for Roving at the Lunar Poles

Surface rover operations at the polar regions of airless bodies, particularly the Moon, are of particular interest to future NASA science missions such as Resource Prospector (RP). Polar optical conditions present challenges to conventional imaging techniques, with repercussions to driving, safeguarding and science. High dynamic range, long cast shadows, opposition and white out conditions are all significant factors in appearance. RP is currently undertaking an effort to characterize stereo vision performance in polar conditions through physical laboratory experimentation with regolith simulants, obstacle distributions and oblique lighting.

Sensor Characterization↗

DOE OSTI2015

Multivariate moment closure techniques for stochastic kinetic models

Stochastic effects dominate many chemical and biochemical processes. Their analysis, however, can be computationally prohibitively expensive and a range of approximation schemes have been proposed to lighten the computational burden. These, notably the increasingly popular linear noise approximation and the more general moment expansion methods, perform well for many dynamical regimes, especially linear systems. At higher levels of nonlinearity, it comes to an interplay between the nonlinearities and the stochastic dynamics, which is much harder to capture correctly by such approximations to the true stochastic processes. Moment-closure approaches promise to address this problem by capturing higher-order terms of the temporally evolving probability distribution. Here, we develop a set of multivariate moment-closures that allows us to describe the stochastic dynamics of nonlinear systems. Multivariate closure captures the way that correlations between different molecular species, induced by the reaction dynamics, interact with stochastic effects. We use multivariate Gaussian, gamma, and lognormal closure and illustrate their use in the context of two models that have proved challenging to the previous attempts at approximating stochastic dynamics: oscillations in p53 and Hes1. In addition, we consider a larger system, Erk-mediated mitogen-activated protein kinases signalling, where conventional stochastic simulation approaches incur unacceptably high computational costs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

OpenMP in VASP: Threading and SIMD

Abstract The Vienna Ab initio Simulation Package (VASP) is a widely used electronic structure code that originally exploits process‐level parallelism through the Message Passing Interface (MPI) for work distribution within and across nodes. Architectural changes of modern parallel processors urge programmers to address thread‐ and data‐level parallelism as well to benefit most from the available compute resources within a node. We describe for VASP how to approach for an MPI + OpenMP parallelization including data‐level parallelism through OpenMP SIMD constructs together with a generic high‐level vector coding scheme. We can demonstrate an improved scalability of VASP and more than 20% gain over the MPI‐only version as well as a 2× increased performance of collective operations using the multiple‐endpoint MPI feature. The high‐level vector coding scheme applied to VASP's general gradient approximation routine gives up 9× performance gain on AVX512 platforms with the Intel compiler.

Wende, Florian↗

DOE OSTI2015

SU-E-T-673: Recent Developments and Comprehensive Validations of a GPU-Based Proton Monte Carlo Simulation Package, GPMC

Purpose: A GPU-based Monte Carlo (MC) simulation package gPMC has been previously developed and high computational efficiency was achieved. This abstract reports our recent improvements on this package in terms of accuracy, functionality, and code portability. Methods: In the latest version of gPMC, nuclear interaction cross section database was updated to include data from TOPAS/Geant4. Inelastic interaction model, particularly the proton scattering angle distribution, was updated to improve overall simulation accuracy. Calculation of dose averaged LET (LETd) was implemented. gPMC was ported onto an OpenCL environment to enable portability across different computing devices (GPUs from different vendors and CPUs). We also performed comprehensive tests of the code accuracy. Dose from electro-magnetic (EM) interaction channel, primary and secondary proton doses and fluences were scored and compared with those computed by TOPAS. Results: In a homogeneous water phantom with 100 and 200 MeV beams, mean dose differences in EM channel computed by gPMC and by TOPAS were 0.28% and 0.65% of the corresponding maximum dose, respectively. With the Geant4 nuclear interaction cross section data, mean difference of primary proton dose was 0.84% for the 200 MeV case and 0.78% for the 100 MeV case. After updating inelastic interaction model, maximum difference of secondary proton fluence and dose were 0.08% and 0.5% for the 200 MeV beam, and 0.04% and 0.2% for the 100 MeV beam. In a test case with a 150MeV proton beam, the mean difference between LETd computed by gPMC and TOPAS was 0.96% within the proton range. With the OpenCL implementation, gPMC is executable on AMD and Nvidia GPUs, as well as on Intel CPU in single or multiple threads. Results on different platforms agreed within statistical uncertainty. Conclusion: Several improvements have been implemented in the latest version of gPMC, which enhanced its accuracy, functionality, and code portability.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2022

Identification of efficient and stable solid-solid electrochemical interfaces for Li-S batteries. Final Report

The objective of this work is to develop a better understanding of the interactions between battery components that drive the observed battery performance. Using computational tools at the atomistic level, we elucidate molecular, crystal, and amorphous structures, interfacial structures and reactions, and electrochemical behavior. We focus on Li metal anodes, liquid electrolytes, solid electrolytes, S cathodes, and metal-oxide cathodes, and their corresponding interfaces. Within liquid electrolytes, we study their bulk structure and dynamics, as a function of salt concentration. The analysis allows to understand the formation of localized high concentrated regions as the solvent is substituted by a weakly interacting diluent species. Analysis of the electron distribution yields the reactive behavior at interfaces. Moreover, we employ tools that allow the characterization of ion and electron transport at interfaces, during the processes of solvation and desolvation occurring while cycling. For Sulfur cathodes we elucidate synthesis processes and the role of carbon-sulfur and nitrogen-sulfur interactions not only to provide electronic conductivity but also to define alternative reaction pathways during discharge of Li-S batteries. Full-cell simulations offer new insights regarding the integration of all the battery components. Our studies also include solid electrolytes and their interfaces with Li metal, S-C, and metal-oxide electrodes.

25 ENERGY STORAGE↗

DOE OSTI2024

Experimental and Theoretical Evaluation of Feed Flow Collar Design for Shell Fed Hollow Fiber Membrane Modules

An experimental and theoretical study of module collar design is presented here. Hollow fiber membranes are prepared by dip coating a poly(vinylidene) (PVDF) support with a polydimethylsiloxane (PDMS) gutter layer and a Pebax 2533 selective layer. Fiber bundles with a well-defined fiber packing are prepared using a 3D printed module. A parallel fiber bundle consisting of 4-9 uniformly spaced fibers is created with printed tabs that align the fibers and create a tubesheet. The tabs are sealed within a printed case that possesses a series of external ports for gas introduction and removal. Uniquely, both port location and the use of a collar to assist fluid distribution in the shell can be varied for the same fiber bundle. Experimental measurements are compared to computational fluid dynamics (CFD) simulations. The experimental module design allows high-fidelity representation of the fiber bundle and module case in the simulations. Comparisons between experiment and simulation are in good agreement over a broad range of experimental conditions. The detrimental effect of having ports located too close, leading to stagnation regions, is captured as well as the beneficial effects of using a collar for shell-side fluid distribution around the fiber bundle. Such results help validate the use of CFD to develop high-performance module designs.

Tran, Thien↗

DOE OSTI2023

Bayes goes fast: Uncertainty quantification for a covariant energy density functional emulated by the reduced basis method

A covariant energy density functional is calibrated using a principled Bayesian statistical framework informed by experimental binding energies and charge radii of several magic and semi-magic nuclei. The Bayesian sampling required for the calibration is enabled by the emulation of the high-fidelity model through the implementation of a reduced basis method (RBM)—a set of dimensionality reduction techniques that can speed up demanding calculations involving partial differential equations by several orders of magnitude. The RBM emulator we build—using only 100 evaluations of the high-fidelity model—is able to accurately reproduce the model calculations in tens of milliseconds on a personal computer, an increase in speed of nearly a factor of 3,300 when compared to the original solver. Besides the analysis of the posterior distribution of parameters, we present model calculations for masses and radii with properly estimated uncertainties. We also analyze the model correlation between the slope of the symmetry energy L and the neutron skin of 48 Ca and 208 Pb. The straightforward implementation and outstanding performance of the RBM makes it an ideal tool for assisting the nuclear theory community in providing reliable estimates with properly quantified uncertainties of physical observables. Such uncertainty quantification tools will become essential given the expected abundance of data from the recently inaugurated and future experimental and observational facilities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1985

Relative advantages of thin-layer Navier-Stokes and interactive boundary-layer procedures

Numerical procedures for solving the thin-shear-layer Navier-Stokes equations and for the interaction of solutions to inviscid and boundary-layer equations are described and evaluated. To allow appraisal of the numerical and fluid dynamic abilities of the two schemes, they have been applied to one airfoil as a function of angle of attack at two slightly different Reynolds numbers. The NACA 0012 airfoil has been chosen because it allows comparison with measured lift, drag, and moment and with surface-pressure distributions. Calculations have been performed with algebraic eddy-viscosity formulations, and they include consideration of transition. The results are presented in a form that allows easy appraisal of the accuracy of both procedures and of the relative costs. The interactive procedure is computationally efficient but restrictive relative to the thin-layer Navier-Stokes procedure. The latter procedure does a better job of predicting drag than does the former. In both procedures, the location of transition is crucial for accurate or detailed computations, particularly at high angles of attack. When the upstream influence of pressure field through the shear layer is important, the thin-layer Navier-Stokes procedure has an edge over the interactive procedure.

Mehta, U.↗

NASA NTRS1986

A comparison of interactive boundary-layer and thin-layer Navier-Stokes procedures

Mehta, U.↗

NASA NTRS1989

An advanced probabilistic structural analysis method for implicit performance functions

In probabilistic structural analysis, the performance or response functions usually are implicitly defined and must be solved by numerical analysis methods such as finite element methods. In such cases, the most commonly used probabilistic analysis tool is the mean-based, second-moment method which provides only the first two statistical moments. This paper presents a generalized advanced mean value (AMV) method which is capable of establishing the distributions to provide additional information for reliability design. The method requires slightly more computations than the second-moment method but is highly efficient relative to the other alternative methods. In particular, the examples show that the AMV method can be used to solve problems involving non-monotonic functions that result in truncated distributions.

Wu, Y.-T.↗

NASA NTRS1990

Scattering of sound by atmospheric turbulence predictions in a refractive shadow zone

According to ray theory, regions exist in an upward refracting atmosphere where no sound should be present. Experiments show, however, that appreciable sound levels penetrate these so-called shadow zones. Two mechanisms contribute to sound in the shadow zone: diffraction and turbulent scattering of sound. Diffractive effects can be pronounced at lower frequencies but are small at high frequencies. In the short wavelength limit, then, scattering due to turbulence should be the predominant mechanism involved in producing the sound levels measured in shadow zones. No existing analytical method includes turbulence effects in the prediction of sound pressure levels in upward refractive shadow zones. In order to obtain quantitative average sound pressure level predictions, a numerical simulation of the effect of atmospheric turbulence on sound propagation is performed. The simulation is based on scattering from randomly distributed scattering centers ('turbules'). Sound pressure levels are computed for many realizations of a turbulent atmosphere. Predictions from the numerical simulation are compared with existing theories and experimental data.

Mcbride, Walton E.↗

NASA NTRS2005

Implementation of a High-Speed FPGA and DSP Based FFT Processor for Improving Strain Demodulation Performance in a Fiber-Optic-Based Sensing System

NASA's Aviation Safety and Security Program is pursuing research in on-board Structural Health Management (SHM) technologies for purposes of reducing or eliminating aircraft accidents due to system and component failures. Under this program, NASA Langley Research Center (LaRC) is developing a strain-based structural health-monitoring concept that incorporates a fiber optic-based measuring system for acquiring strain values. This fiber optic-based measuring system provides for the distribution of thousands of strain sensors embedded in a network of fiber optic cables. The resolution of strain value at each discrete sensor point requires a computationally demanding data reduction software process that, when hosted on a conventional processor, is not suitable for near real-time measurement. This report describes the development and integration of an alternative computing environment using dedicated computing hardware for performing the data reduction. Performance comparison between the existing and the hardware-based system is presented.

Farley, Douglas L.↗

DOE OSTI2016

MCNP6 Study of Spatial Fidelity Required for ROC Curve Convergence

The detection of special nuclear material at ports and borders is one of the primary missions of the Department of Homeland Security's (DHS) Domestic Nuclear Detection Office (DNDO). In support of this mission a large-scale modeling and simulation effort has been undertaken with the goal of providing a comprehensive tool-kit that addresses the complexity of problems involved with developing and maintaining technologies deployed to global nuclear detection architecture (GNDA) nodes. An important objective of DNDO's mission is to characterize detector system performance before deployment. In the effort to support this mission, the latest version of MCNP has been used to perform detectability studies of highly enriched uranium (HEU) to populate a database that will be used for the tool-kit. The characterization method used in the implementation of the database is the receiver operating characteristic (ROC). A ROC curve shows the limits of detectability of a given system as well as an overall metric of the efficacy of a detection system. This is accomplished by comparing total detector count distributions to the count distribution produced by background alone. For an in-depth explanation of the theory behind the MCNP production of ROC curves please refer to the paper, 'How To Use The Receiver Operating Characteristic Tally Option in MCNP6'. Building a useful database requires an expansive parameter space. The current tool-kit use nine parameters, which if varied with just 5 options each, results in nearly two million simulations to run. Depending on the set of parameters these simulations can take a few hours or a few weeks to complete. This computational cost necessitates the use of scaling algorithms to interpolate between the data contained in the database. The tool-kit employs a discrete event method to simulate the movement and detector response of special nuclear material (SNM) through a GNDA node. Given the nature of a discrete event simulation, constant motion of SNM must be split up in to discrete spatial detection points. The fidelity required of the spatial splitting to achieve a properly converged answer is investigated here for a neutron detection system. The detector used was a SNAP-3 neutron detector in front of a sphere of SNM in the presence of background radiation. A parameter study has been performed to determine the spatial fidelity required for ROC curve convergence for moving objects in a discrete event simulator. It appears that 5 points is the minimum number of detection points with 7 points needed for one of the parameter sets. The convergence worsens with increases to detection length but appears to improve with increasing detector distance. These results will help future work involving quantifying the accuracy based on given tolerances and parameters. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1993

Generic hypersonic vehicle performance model

An integrated computational model of a generic hypersonic vehicle was developed for the purpose of determining the vehicle's performance characteristics, which include the lift, drag, thrust, and moment acting on the vehicle at specified altitude, flight condition, and vehicular configuration. The lift, drag, thrust, and moment are developed for the body fixed coordinate system. These forces and moments arise from both aerodynamic and propulsive sources. SCRAMjet engine performance characteristics, such as fuel flow rate, can also be determined. The vehicle is assumed to be a lifting body with a single aerodynamic control surface. The body shape and control surface location are arbitrary and must be defined. The aerodynamics are calculated using either 2-dimensional Newtonian or modified Newtonian theory and approximate high-Mach-number Prandtl-Meyer expansion theory. Skin-friction drag was also accounted for. The skin-friction drag coefficient is a function of the freestream Mach number. The data for the skin-friction drag coefficient values were taken from NASA Technical Memorandum 102610. The modeling of the vehicle's SCRAMjet engine is based on quasi 1-dimensional gas dynamics for the engine diffuser, nozzle, and the combustor with heat addition. The engine has three variable inputs for control: the engine inlet diffuser area ratio, the total temperature rise through the combustor due to combustion of the fuel, and the engine internal expansion nozzle area ratio. The pressure distribution over the vehicle's lower aft body surface, which acts as an external nozzle, is calculated using a combination of quasi 1-dimensional gas dynamic theory and Newtonian or modified Newtonian theory. The exhaust plume shape is determined by matching the pressure inside the plume, calculated from the gas dynamic equations, with the freestream pressure, calculated from Newtonian or Modified Newtonian theory. In this manner, the pressure distribution along the vehicle after body expansion surface is then determined. The aerodynamic modeling, the engine modeling, and the exhaust plume analysis are described in more detail. A description of the computer code used to perform the above calculations is given and an input/output example is then given. The computer code is available on a Macintosh floppy disk.

Chavez, Frank R.↗