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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Molecular-based analysis of nanoparticle solvation: Classical density functional approach

Proper statistical mechanics understanding of nanoparticle solvation processes requires an accurate description of the molecular structure of the solvent. Achieving this goal with standard molecular dynamics (MD) simulation methods is challenging due to large length scales. An alternative approach to this problem can be formulated using classical density functional theory (cDFT), where a full configurational description of the positions of all the atoms is replaced by collective atomic site densities in the molecule. Using an example of the negatively charged silica-like system in an aqueous polar environment represented by a two-site water model, we demonstrate here that cDFT can reproduce MD data at a fraction of the computational cost. An important implication of this result is the ability to understand how the solvent molecular features may affect the system’s properties at the macroscopic scale. A concrete example highlighted in this work is the analysis of nanoparticle interactions with sizes of up to 100 nm in diameter.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Statistical mechanics models for motion and force planning

The models of statistical mechanics provide an alternative to the methods of classical mechanics more traditionally used in robotics. They have a potential to: improve analysis of object collisions; handle kinematic and dynamic contact interactions within the same frmework; and reduce the need for perfect deterministic world model information. The statistical mechanics models characterize the state of the system as a probability density function (p.d.f.) whose time evolution is governed by a partial differential equation subject to boundary and initial conditions. The boundary conditions when rigid objects collide reflect the conservation of momentum. The models are being developed to embedd in remote semi-autonomous systems with a need to reason and interact with a multiobject environment.

Rodriguez, G.↗
NASA NTRS1994

Data analysis and theoretical studies of the upper mesosphere and lower thermosphere

The work proposed under this grant came in three parts. The first involved extending our continuing study of electrodynamical feedback between the thermosphere/ionosphere and the magnetosphere. The second was a model-experiment comparison study of global dynamics and the third was a 'spectral energetics' analysis of tidal dissipation and energy exchange mechanisms. In the past year, progress has been made on all three topics. A paper is in press about electrodynamic feedback, and another is also in press on an element of the 'spectral energetics' analysis. Furthermore, a paper is being prepared on global dynamics variations in response to geomagnetic storms. In addition, much of the data needed for further studies on global dynamics is being prepared for inclusion in a relational database. This report is organized into several separate sections. In the next section, we present an introduction to the work that we are doing in this proposal. We discuss the progress made in our work and some results in section 3. In the last section, we summarize the work.

Burns, Alan↗
NASA NTRS1977

Failure detection by pilots during automatic landing - Models and experiments

A model is proposed to describe the pilot as a monitor of automatic landing systems. The failures treated are equivalent to the addition of a dynamic change in the mean of the observation process. The failure detection model of the pilot consists of two stages: a linear estimator (Kalman filter) and a decision mechanism based on sequential analysis. The filter equations are derived from a simplified version of the linearized dynamics of the airplane and the control loop. The perceptual observation noise is modified to include the effects of allocation of attention among the several instruments. The final result is a simple model consisting of a high-pass filter to produce the observation residuals and a decision function which is a pure integration of the residuals minus a bias term. The dynamics of a Boeing 707 were used to simulate the fully coupled final approach in a fixed-base simulator. Observers monitored the approaches and detected the failures; their performance was compared with the predictions of the model.

Gai, E. G.↗
NASA NTRS2002

A Model for Dynamic Simulation and Analysis of Tether Momentum Exchange

Momentum-exchange/electrodynamic reboost (MXER) tether systems may enable high-energy missions to the Moon, Mars, and beyond by serving as an 'upper stage in space'. Existing rockets that use an MXER tether station could double their capability to launch communications satellites and help improve US competitiveness. A MXER tether station would boost spacecraft from low Earth orbit to a high-energy orbit quickly, like a high-thrust rocket. Then, using the same principles that make an electric motor work, it would slowly rebuild its orbital momentum by pushing against the Earth's magnetic field-without using any propellant. One of the significant challenges in developing a momentum-exchange/electrodynamic reboost tether systems is in the analysis and design of the capture mechanism and its effects on the overall dynamics of the system. This paper will present a model for a momentum-exchange tether system that can simulate and evaluate the performance and requirements of such a system.

Canfield, Stephen↗
NASA NTRS1989

Application of finite-element methods to dynamic analysis of flexible spatial and co-planar linkage systems, part 2

An approach is described to modeling the flexibility effects in spatial mechanisms and manipulator systems. The method is based on finite element representations of the individual links in the system. However, it should be noted that conventional finite element methods and software packages will not handle the highly nonlinear dynamic behavior of these systems which results form their changing geometry. In order to design high-performance lightweight systems and their control systems, good models of their dynamic behavior which include the effects of flexibility are required.

Dubowsky, Steven↗
NASA NTRS1990

Remote sensing science for the Nineties; Proceedings of IGARSS '90 - 10th Annual International Geoscience and Remote Sensing Symposium, University of Maryland, College Park, May 20-24, 1990. Vols. 1, 2, & 3

Various papers on remote sensing (RS) for the nineties are presented. The general topics addressed include: subsurface methods, radar scattering, oceanography, microwave models, atmospheric correction, passive microwave systems, RS in tropical forests, moderate resolution land analysis, SAR geometry and SNR improvement, image analysis, inversion and signal processing for geoscience, surface scattering, rain measurements, sensor calibration, wind measurements, terrestrial ecology, agriculture, geometric registration, subsurface sediment geology, radar modulation mechanisms, radar ocean scattering, SAR calibration, airborne radar systems, water vapor retrieval, forest ecosystem dynamics, land analysis, multisensor data fusion. Also considered are: geologic RS, RS sensor optical measurements, RS of snow, temperature retrieval, vegetation structure, global change, artificial intelligence, SAR processing techniques, geologic RS field experiment, stochastic modeling, topography and Digital Elevation model, SAR ocean waves, spaceborne lidar and optical, sea ice field measurements, millimeter waves, advanced spectroscopy, spatial analysis and data compression, SAR polarimetry techniques. Also discussed are: plant canopy modeling, optical RS techniques, optical and IR oceanography, soil moisture, sea ice back scattering, lightning cloud measurements, spatial textural analysis, SAR systems and techniques, active microwave sensing, lidar and optical, radar scatterometry, RS of estuaries, vegetation modeling, RS systems, EOS/SAR Alaska, applications for developing countries, SAR speckle and texture.

Source record↗
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↗
NASA NTRS2004

Application of the GRC Stirling Convertor System Dynamic Model

The GRC Stirling Convertor System Dynamic Model (SDM) has been developed to simulate dynamic performance of power systems incorporating free-piston Stirling convertors. This paper discusses its use in evaluating system dynamics and other systems concerns. Detailed examples are provided showing the use of the model in evaluation of off-nominal operating conditions. The many degrees of freedom in both the mechanical and electrical domains inherent in the Stirling convertor and the nonlinear dynamics make simulation an attractive analysis tool in conjunction with classical analysis. Application of SDM in studying the relationship of the size of the resonant circuit quality factor (commonly referred to as Q) in the various resonant mechanical and electrical sub-systems is discussed.

Regan, Timothy F.↗
DOE OSTI2024

Uncovering fast solid-acid proton conductors based on dynamics of polyanion groups and proton bonding strength

Achieving high proton conductivity in inorganic solids is key for advancing many electrochemical technologies, including low-energy nano-electronics and energy-efficient fuel cells and electrolyzers. A quantitative understanding of the physical traits of a material that regulate proton diffusion is necessary for accelerating the discovery of fast proton conductors. In this work, we have mapped the structural, chemical and dynamic properties of solid acids to the elementary steps of the Grotthuss mechanism of proton diffusion. Our approach combines ab initio molecular dynamics simulations, analysis of phonon spectra and atomic structure calculations. We have identified the donor–hydrogen bond lengths and the acidity of polyanion groups as key descriptors of local proton transfer and the vibrational frequencies of the cation framework as the key descriptor of lattice flexibility. The latter facilitates rotations of polyanion groups and long-range proton migration in solid acid proton conductors. The calculated lattice flexibility also correlates with the experimentally reported superprotonic transition temperatures. Using these descriptors, we have screened the Materials Project database and identified potential solid acid proton conductors with monovalent, divalent and trivalent cations, including Ag + , Sr 2+ , Ba 2+ and Er 3+ cations, which go beyond the traditionally considered monovalent alkali cations (Cs + , Rb + , K + , and NH 4 + ) in solid acids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1998

First- and Second-Order Sensitivity Analysis of a P-Version Finite Element Equation Via Automatic Differentiation

Sensitivity analysis is a technique for determining derivatives of system responses with respect to design parameters. Among many methods available for sensitivity analysis, automatic differentiation has been proven through many applications in fluid dynamics and structural mechanics to be an accurate and easy method for obtaining derivatives. Nevertheless, the method can be computational expensive and can require a high memory space. This project will apply an automatic differentiation tool, ADIFOR, to a p-version finite element code to obtain first- and second- order then-nal derivatives, respectively. The focus of the study is on the implementation process and the performance of the ADIFOR-enhanced codes for sensitivity analysis in terms of memory requirement, computational efficiency, and accuracy.

Hou, Gene↗
DOE OSTI2021

In-Situ SEM High Strain Rate Testing of Large Diameter Micropillars Followed by TEM and EBSD Postmortem Analysis

Background Dislocation dynamic simulations are intended as a tool to understand and predict the mechanical behavior of metallic materials, but its prediction has never been directly verified by experiments due to differences in specimen strain rate and size. Objective In this work, a comprehensive experimental framework is proposed to attempt direct comparison between experiments and discrete dislocation dynamics (DDD) modelling. Methods By integrating high-throughput sample fabrication and a customized testing apparatus, the sample size and strain rate typically employed in DDD simulations are explored experimentally. Constitutive properties such as stress-strain response are measured, and microstructural information is obtained from transmission electron microscopy (TEM) imaging, electron backscatter diffraction (EBSD), and TEM-based orientation mapping. Results Magnesium and copper were selected, as case studies, to demonstrate the newly developed experimental procedure. Measured stress-strain responses for Mg are consistent with those obtained with a miniaturized Hopkison bar experiments. Furthermore, by exploiting the validated workflow, the effect of strain rate on micropillar heterogeneous deformation and associated dislocation plasticity were revealed. Conclusion The work establishes a methodology for the systematic study of not only metals but also other materials and structures at the microscale and high strain rates.

42 ENGINEERING↗
DOE OSTI2023

Uncovering extreme nonlinear dynamics in solids through time-domain field analysis

Time-domain analysis of harmonic fields with sub-cycle resolution is now experimentally viable due to the emergence of sensitive, on-chip techniques for petahertz-scale optical-field sampling. We demonstrate how such a time-domain, field-resolved analysis uncovers the extreme nonlinear electron dynamics responsible for high-harmonic generation within solids. Time-dependent density functional theory was used to simulate harmonic generation from a solid-state band-gap system driven by near- to mid-infrared waveforms. Particular attention was paid to regimes where both intraband and interband emission mechanisms play a critical role in shaping the nonlinear response. We show that a time-domain analysis of the harmonic radiation fields identifies the interplay between intra- and interband dynamical processes underlying the nonlinear light generation. With further analysis, we show that changes to the dominant emission regime can occur after only slight changes to the peak driving intensity and central driving wavelength. Furthermore, time-domain analysis of harmonic fields also reveals, for the first time, the possibility of rapid changes in the dominant emission mechanism within the temporal window of the driving pulse envelope. Finally, we examine the experimental viability of performing time-domain analysis of harmonic fields with sub-cycle resolution using realistic parameters.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Understanding the dynamic evolution of atomically dispersed Cu catalyst for CO 2 electrochemical conversion using integrated XANES analysis and mechanistic studies

Direct electrochemical conversion of CO 2 to ethanol (CH 3 CH 2 OH) offers a promising strategy to lower CO 2 emission while storing energy from renewable electricity. Our recent study reported a carbon-supported atomically dispersed Cu catalyst that achieved the highest reported selectivity for CH 3 CH 2 OH formation (91%) at a relatively low potential (-0.6 V), however, the active site structure that is responsible for such high activity and selectivity has yet to be understood. Here, in this paper, we demonstrate a computational investigation combining X-ray absorption near edge structure (XANES) simulations and a mechanistic study via density functional theory (DFT) to understand the catalyst structures of this Cu catalyst during electrocatalysis and the corresponding reaction mechanisms of the key products. An integrated computational and experimental XANES analysis depicted the dynamic evolution of the catalytic site during electrocatalysis. The as-prepared, atomically dispersed Cu catalyst aggregates and forms metallic clusters/nanoparticles under electrochemical condition, which then break down to smaller oxidized clusters after electrocatalysis. The formed Cu clusters/nanoparticles showed distinct catalytic activity and selectivity as a function of particle size based on the mechanistic investigation using DFT, which is consistent with experimental observations for catalyst samples with different Cu loadings. This comprehensive study which combines experimental and computational XANES investigation, mechanistic study via DFT calculations, and experimental performance of the catalysts, provides unprecedented dynamic and mechanistic insights into the supported atomically dispersed metal catalysts for CO 2 reduction. Such strategy and details gained can further guide discovery of novel catalyst materials for CO 2 electrochemical reduction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1997

NASA X-34 Technology in Motion

The X-34 technology development program is a joint industry/government project to develop, test, and operate a small, fully-reusable hypersonic flight vehicle. The objective is to demonstrate key technologies and operating concepts applicable to future reusable launch vehicles. Integrated in the vehicle are various systems to assure successful completion of mission objectives, including the Main Propulsion System (MPS). NASA-Marshall Space Flight Center (MSFC) is responsible for developing the X-34's MPS including the design and complete build package for the propulsion system components. The X-34 will be powered by the Fastrac Engine, which is currently in design and development at NASA-MSFC. Fastrac is a single-stage main engine, which burns a mixture of liquid oxygen (LOX) and kerosene(RP-1). The interface between the MPS and Fastrac engine are critical for proper system operation and technologies applicable to future reusable launch vehicles. Deneb's IGRIP software package with the Dynamic analysis option provided a key tool for conducting studies critical to this interface as well as a mechanism to drive the design of the LOX and RP-1 feedlines. Kinematic models were created for the Fastrac Engine and the feedlines for various design concepts. Based on the kinematic simulation within Envision, design and joint limits were verified and system interference controlled. It was also critical to the program to evaluate the effect of dynamic loads visually, providing a verification tool for dynamic analysis and in some cases uncovering areas that had not been considered. Deneb's software put the X-34 technology in motion and has been a key factor in facilitating the strenuous design schedule.

Beech, Geoffrey↗