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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Solvent absorption rate of perfluorosulphonic acid membranes towards understanding direct coating processes

Here we present a method for measurement of the rate of solvent absorption by perfluorosulfonic acid (PFSA) membranes using a force tensiometer. The method presented here can be used as a tool to understand solvent absorption and should provide a rationale for designing catalyst inks for direct coating processes since it is necessary to understand how the absorption rate – on a time scale of seconds to minutes – compares to the time scales of the coating process in order to minimize membrane swelling. This method allows for rapid screening of the absorption and swelling behavior of different solvents and mixtures. Using this method, the absorption of water/1-propanol mixtures were measured for three thicknesses of Nafion PFSA membrane – Nafion 1135, Nafion 115, and Nafion 117. We find that the absorption rate is dependent on the ratio of the solvents as well as the thickness of the membrane. The analysis indicates that the highest absorption rate occurs when the mass percentage of 1-propanol in the mixture is 50%, whereas the lowest rates are for pure water and 1-propanol. In addition, membrane distortion also occurs most quickly for the 50% 1-propanol mixture. Our results suggest that catalyst inks that are highly rich (=90%) in water or 1-propanol are likely best for direct coating as such formulations will minimize absorption and swelling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Computation of forces and stresses in solids: Towards accurate structural optimization with auxiliary-field quantum Monte Carlo

The accurate computation of forces and other energy derivatives has been a long-standing challenge for quantum Monte Carlo methods. A number of technical obstacles contribute to this challenge. We discuss how these obstacles can be removed with the auxiliary-field quantum Monte Carlo (AFQMC) approach. AFQMC is a general, high-accuracy, many-body total-energy method for molecules and solids. The implementation of back-propagation for pure estimators allows direct calculation of gradients of the energy via the Hellmann-Feynman theorem. A planewave basis with norm-conserving pseudopotentials is used for the study of periodic bulk materials. Completeness of the planewave basis minimizes the effect of so-called Pulay terms. The ionic pseudopotentials, which can be incorporated in AFQMC in exactly the same manner as in standard independent-electron methods, regulate the force and stress estimators and eliminate any potential divergence of the Monte Carlo variances. The resulting approach allows applications of full geometry optimizations in bulk materials. As a result, it also paves the way for many-body computations of the phonon spectrum in solids.

36 MATERIALS SCIENCE↗
NASA NTRS2007

Semianalytical Propagation of Satellite Orbits about an Arbitrary Central Body

Precision mean element (PME) satellite theories play a key role in orbit dynamics analyses. These theories employ: nonsingular orbital elements comprehensive force models Generalized Method of Averaging Numerical interpolation concepts The Draper Semianalytical Satellite Theory (DSST) (Refs. 1 - 6), whose development was led by the author, and the independently-developed Universal Semianalytical Method (USM) (Ref. 7) are examples of such theories. These theories provide the capability to tailor the force modeling to meet the desired computational speed vs. accuracy trade-off. The flexibility of such theories is demonstrated by their ability to include complicated atmosphere density models and spacecraft models in the perturbation theory context. The value of high speed satellite theories, in this era of computational plenty, is that they allow new ways of looking at astrodynamical problems such as orbit design (Refs. 8, 9) and atmosphere density updating (Refs. 10, 11). In the mid to late-1980 s, the geodynamics community led the development of very precise geopotential models such as GEM T2 and GEM T3 (Ref. 12), and with the subsequent analysis of the TOPEX flight data, JGM-2 and JGM-3 (Ref. 13). These were high degree and order geopotentials, at least 50 x 50. In 1993, the DSST implementation in the GTDS program was extended to include the 50 x 50 geopotential models (Ref. 14). The 50 x 50 geopotential, J2000 integration coordinate system, and solid Earth tide capabilities were integrated in GTDS by Scott Carter (Ref. 15). This capability demonstrated 1 m accuracy versus the TOPEX Precise Orbit Ephemerides. Subsequently the DSST Standalone program was also extended to include high degree and order geopotential models (Ref. 5). More recently GTDS has been hosted in the Linux PC environment. However, all of these efforts have been limited to modeling the motion of an artificial Earth satellite. They did not consider the additional complexities associated with lunar, planetary, or other natural satellite orbiters. Such complexities include: additional coordinate systems (associated with the direction of the north pole of rotation and the prime meridian of the new central bodies) (Ref. 16) normalized gravity model coefficients (desirable for high degree and order fields) (Ref. 17) indirect oblateness

Cefola, Paul J.↗
NASA NTRS2012

A New Approach in Force-Limited Vibration Testing of Flight Hardware

The force-limited vibration test approaches discussed in NASA-7004C were developed to reduce overtesting associated with base shake vibration tests of aerospace hardware where the interface responses are excited coherently. This handbook outlines several different methods of specifying the force limits. The rationale for force limiting is based on the disparity between the impedances of typical aerospace mounting structures and the large impedances of vibration test shakers when the interfaces in general are coherently excited. Among these approaches, the semi-empirical method is presently the most widely used method to derive the force limits. The inclusion of the incoherent excitation of the aerospace structures at mounting interfaces has not been accounted for in the past and provides the basis for more realistic force limits for qualifying the hardware using shaker testing. In this paper current methods for defining the force limiting specifications discussed in the NASA handbook are reviewed using data from a series of acoustic and vibration tests. A new approach based on considering the incoherent excitation of the structural mounting interfaces using acoustic test data is also discussed. It is believed that the new approach provides much more realistic force limits that may further remove conservatism inherent in shaker vibration testing not accounted for by methods discussed in the NASA handbook. A discussion on using FEM/BEM analysis to obtain realistic force limits for flight hardware is provided.

force limiting responses↗
DOE OSTI2025

Detectable ship tracks account for just 5% of aerosol indirect forcing from ship emissions

Ship emissions are a major source of aerosols over oceans, affecting both air quality and energy balance of the climate. However, estimates of their climate forcing diverge between studies relying on visible ship-tracks and those based on models. Here we show that forcing due to visible ship-tracks accounts for just 5% of the total forcing over the southeast Atlantic shipping-lane. Most forcing from ship emissions comes from aerosols that do not form detectable ship-tracks. They are only tips of the iceberg. We make three forcing calculations, one bottom-up based on visible ship-tracks, one top-down based on spatial relationships, and a hybrid approach that combines top-down or model estimated cloud droplet number concentration changes and cloud adjustments. Although the forcing based on machine learning detected ship tracks is an order of magnitude greater than prior results using manually detected ship-tracks, it remains only 5% of that inferred by top-down or cloud adjustment based methods for pre-2020 shipping. The top-down and the combined cloud adjustments methods show similar forcing for the post-2020 reduction in ships’ sulfur emission, although the methods have important regional differences in cloud adjustments that need further investigation. Our results reconcile a long-standing discrepancy in the literature and have important implications for aerosol indirect forcing and marine cloud brightening.

Yuan, Tianle [NASA Goddard Space Flight Center (GS↗
DOE OSTI2024

Improving the precision of forces in real-space pseudopotential density functional theory

The high-order finite difference real-space pseudopotential density functional theory (DFT) approach is a valuable method for large-scale, massively parallel DFT calculations. A significant challenge in the approach is the oscillating “egg-box” error introduced by aliasing associated with a coarse grid spacing. To address this issue while minimizing computational cost, we developed a finite difference interpolation (FDI) scheme [Roller et al., J. Chem. Theory Comput. 19, 3889 (2023)] as a means of exploiting the high resolution of the pseudopotential to reduce egg-box effects systematically. Here, we show an implementation of this method in the PARSEC code and examine the practical utility of the combination of FDI with additional methods for improving force precision and/or reducing its computational cost, including orbital-based forces, compensating charges (namely, adding and subtracting a judiciously chosen charge density such that the total density is unaltered), and a modified spatial domain in which the real-space grid is defined. Using selected small molecules, as well as metallic Li, as test cases, we show that a combination of all four aspects leads to a significant reduction in computational cost while retaining a high level of precision that supports accurate structures and vibrational spectra, as well as stable and accurate molecular dynamics runs.

Chemistry↗
DOE OSTI2018

Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab initio water at near-zero added cost

It is now established that nuclear quantum motion plays an important role in determining water's hydrogen bonding, structure, and dynamics. Such effects are important to include in density functional theory (DFT) based molecular dynamics simulation of water. The standard way of treating nuclear quantum effects, path integral molecular dynamics (PIMD), multiplies the number of energy/force calculations by the number of beads required. In this work we introduce a method whereby PIMD can be incorporated into a DFT simulation with little extra cost and little loss in accuracy. The method is based on the many body expansion of the energy and has the benefit of including a monomer level correction to the DFT energy. Our method calculates intramolecular forces using the highly accurate monomer potential energy surface developed by Partridge–Schwenke, which is cheap to evaluate. Intermolecular forces and energies are calculated with DFT only once per timestep using the centroid positions. We show how our method may be used in conjunction with a multiple time step algorithm for an additional speedup and how it relates to ring polymer contraction and other schemes that have been introduced recently to speed up PIMD simulations. We show that our method, which we call “monomer PIMD”, correctly captures changes in the structure of water found in a full PIMD simulation but at much lower computational cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1962

Estimated Viscosities and Thermal Conductivities of Gases at High Temperatures

Viscosities and thermal conductivities, suitable for heat-transfer calculations, were estimated for about 200 gases in the ground state from 100 to 5000 K and 1-atmosphere pressure. Free radicals were included, but excited states and ions were not. Calculations for the transport coefficients were based upon the Lennard-Jones (12-6) potential for all gases. This potential was selected because: (1) It is one of the most realistic models available and (2) intermolecular force constants can be estimated from physical properties or by other techniques when experimental data are not available; such methods for estimating force constants are not as readily available for other potentials. When experimental viscosity data were available, they were used to obtain the force constants; otherwise the constants were estimated. These constants were then used to calculate both the viscosities and thermal conductivities tabulated in this report. For thermal conductivities of polyatomic gases an Eucken-type correction was made to correct for exchange between internal and translational energies. Though this correction may be rather poor at low temperatures, it becomes more satisfactory with increasing temperature. It was not possible to obtain force constants from experimental thermal conductivity data except for the inert atoms, because most conductivity data are available at low temperatures only (200 to 400 K), the temperature range where the Eucken correction is probably most in error. However, if the same set of force constants is used for both viscosity and thermal conductivity, there is a large degree of cancellation of error when these properties are used in heat-transfer equations such as the Dittus-Boelter equation. It is therefore concluded that the properties tabulated in this report are suitable for heat-transfer calculations of gaseous systems.

HEAT TRANSFER↗
NASA NTRS1994

The effect of inlet swirl on the dynamics of long annular seals in centrifugal pumps

This paper describes additional results from a continuing research program which aims to identify the dynamics of long annular seals in centrifugal pumps. A seal test rig designed at Heriot-Watt University and commissioned at Weir Pumps Research Laboratory in Alloa permits the identification of mass, stiffness, and damping coefficients using a least-squares technique based on the singular value decomposition method. The analysis is carried out in the time domain using a multi-fiequency forcing function. The experimental method relies on the forced excitation of a flexibly supported stator by two hydraulic shakers. Running through the stator embodying two symmetrical balance drum seals is a rigid rotor supported in rolling element bearings. The only physical connection between shaft and stator is the pair of annular gaps filled with pressurized water discharged axially. The experimental coefficients obtained from the tests are compared with theoretical values.

Ismail, M.↗
DOE OSTI2019

LEMD

Deep neural network-based force field enables researchers to study materials systems of large size and/or time scale efficiently with comparable accuracy to DFT-based methods. However, such force fields, if improperly trained or mistakenly selected, could result in ill-conditioned results. This SBIR Phase I project has explored the possibility to characterize and index force fields in Deep potential theme by quantizing local atomic environments of atoms in a simulation system. This project has also demonstrated the feasibility of building a public accessible web infrastructure providing high quality machine learning algorithm-based force field for next generation materials modeling and simulation to accelerate the study and discovery of new energy-related materials.

Su, Ninghai↗
NASA NTRS1977

A method for experimental modal separation

A method is described for the numerical simulation of multiple-shaker modal survey testing using simulated experimental data to optimize the shaker force-amplitude distribution for the purpose of isolating individual modes of vibration. Inertia, damping, stiffness, and model data are stored on magnetic disks, available by direct access to the interactive FORTRAN programs which perform all computations required by this relative force amplitude distribution method.

Hallauer, W. L., Jr.↗
DOE OSTI2024

On forced RF generation of CW magnetrons for accelerators

CW magnetrons, initially developed for industrial RF heaters, were suggested to power RF cavities of superconducting accelerators due to their higher efficiency and lower cost than traditionally used klystrons, IOTs or solid-state amplifiers. RF amplifiers driven by a master oscillator serve as coherent RF sources. CW magnetrons are regenerative RF generators with a huge regenerative gain. This causes regenerative instability with a quite large noise when a magnetron operates with the anode voltage above the threshold of self-excitation. Traditionally, an injection locking by a small signal is used for stabilization of magnetrons. In this case CW magnetrons with the injection-locked oscillations generate a high level of noise. This may preclude use of standard CW magnetrons in this operating mode in the Superconducting RF (SRF) accelerators. In this article we described a method developed for forced RF generation of CW magnetrons when the magnetron startup is provided by the injected forcing signal and the regenerative noise is suppressed. The method is most suitable for powering high Q-factor cavities.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1983

Experimental modal analysis

Experimental modal analysis is extremely important with regard to verification of analytical models, identification of vibration and acoustic problems, and structural modification and sensitivity analysis. With the expanding access of the testing environment to computational power, the complexity of existing approaches, as well as the development of new approaches, to the estimation of modal parameters has grown tremendously. Currently, the state of the art in experimental modal analysis involves methods that can be grouped in four categories: forced normal mode excitation method, frequency response function method, damped complex exponential function method, and mathematical input-output model methods. The theoretical basis of each of these general approaches, with appropriate references, is reviewed briefly.

Allemang, R. J.↗
DOE OSTI2018

Adaptive coupling of a deep neural network potential to a classical force field

An adaptive modeling method (AMM) that couples a deep neural network potential and a classical force field is introduced to address the accuracy-efficiency dilemma faced by the molecular simulation community. The AMM simulated system is decomposed into three types of regions. The first type captures the important phenomena in the system and requires high accuracy, for which we use the Deep Potential Molecular Dynamics (DeePMD) model in this work. The DeePMD model is trained to accurately reproduce the statistical properties of the ab initio molecular dynamics. The second type does not require high accuracy, and a classical force field is used to describe it in an efficient way. The third type is used for a smooth transition between the first and the second types of regions. By using a force interpolation scheme and imposing a thermodynamics force in the transition region, we make the DeePMD region embedded in the AMM simulated system as if it were embedded in a system that is fully described by the accurate potential. A representative example of the liquid water system is used to show the feasibility and promise of this method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2000

Real-time simulation of dynamically deformable finite element models using modal analysis and spectral Lanczos decomposition methods

We present two efficient methods for simulating real-time behavior of a dynamically deformable 3D object modeled by finite element equations. The first method is based on modal analysis, which uses the most significant vibration modes of the object to compute the deformations in real-time for applied forces. The second method uses the spectral Lanczos decomposition to obtain the explicit solutions of the finite element equations.

medical↗
NASA NTRS1979

Simplified and refined finite element approaches for determining stresses and internal forces in geometrically nonlinear structural analysis

Two methods for determining stresses and internal forces in geometrically nonlinear structural analysis are presented. The simplified approach uses the mid-deformed structural position to evaluate strains when rigid body rotation is present. The important feature of this approach is that it can easily be used with a general-purpose finite-element computer program. The refined approach uses element intrinsic or corotational coordinates and a geometric transformation to determine element strains from joint displacements. Results are presented which demonstrate the capabilities of these potentially useful approaches for geometrically nonlinear structural analysis.

Robinson, J. C.↗
NASA NTRS1987

Adaptive force and position control of manipulators

Systematic methods for the design of adaptive force and position controllers for robot manipulators within the hybrid control architecture are presented. The force controller tracks the desired force setpoints while the position controller tracks the desired position trajectories. The present control schemes are computationally efficient and suitable for implementation in online control with high sampling rates.

Seraji, H.↗