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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
NASA NTRS1987

Discrete element weld model, phase 2

A numerical method was developed for analyzing the tungsten inert gas (TIG) welding process. The phenomena being modeled include melting under the arc and the flow in the melt under the action of buoyancy, surface tension, and electromagnetic forces. The latter entails the calculation of the electric potential and the computation of electric current and magnetic field therefrom. Melting may occur at a single temperature or over a temperature range, and the electrical and thermal conductivities can be a function of temperature. Results of sample calculations are presented and discussed at length. A major research contribution has been the development of numerical methodology for the calculation of phase change problems in a fixed grid framework. The model has been implemented on CHAM's general purpose computer code PHOENICS. The inputs to the computer model include: geometric parameters, material properties, and weld process parameters.

Prakash, C.↗
DOE OSTI2025

Machine learning force field model for kinetic Monte Carlo simulations of itinerant Ising magnets

Here, we present a scalable machine learning (ML) framework for large-scale kinetic Monte Carlo (kMC) simulations of itinerant electron Ising systems. As the effective interactions between Ising spins in such itinerant magnets are mediated by conducting electrons, the calculation of energy change due to a local spin update requires solving an electronic structure problem. Such repeated electronic structure calculations could be overwhelmingly prohibitive for large systems. Assuming the locality principle, a convolutional neural network (CNN) model is developed to directly predict the effective local field and the corresponding energy change associated with a given spin update based on Ising configuration in a finite neighborhood. As the kernel size of the CNN is fixed at a constant, the model can be directly scalable to kMC simulations of large lattices. Our approach is reminiscent of the ML force field models widely used in first-principles molecular dynamics simulations. Applying our ML framework to a square-lattice double-exchange Ising model, we uncover unusual coarsening of ferromagnetic domains at low temperatures. Our work highlights the potential of ML methods for large-scale modeling of similar itinerant systems with discrete dynamical variables.

machine learning↗
NASA NTRS2014

Vibrational Frequencies and Spectroscopic Constants for 1(sup 3)A' HNC and 1(sup 3)A' HOC+ from High-Accuracy Quartic Force Fields

The spectroscopic constants and vibrational frequencies for the 1(sup 3)A' states of HNC, DNC, HOC+, and DOC+ are computed and discussed in this work. The reliable CcCR quartic force field based on high-level coupled cluster ab initio quantum chemical computations is exclusively utilized to provide the anharmonic potential. Then, second order vibrational perturbation theory and vibrational configuration interaction methods are employed to treat the nuclear Schroedinger equation. Second-order perturbation theory is also employed to provide spectroscopic data for all molecules examined. The relationship between these molecules and the corresponding 1(sup 3)A' HCN and HCO+ isomers is further developed here. These data are applicable to laboratory studies involving formation of HNC and HOC+ as well as astronomical observations of chemically active astrophysical environments.

Astrochemistry↗
NASA NTRS1985

A mixed pseudospectral/finite difference method for a thermally driven fluid in a nonuniform gravitational field

A numerical study of the steady, axisymmetric flow in a heated, rotating spherical shell is conducted to model the Atmospheric General Circulation Experiment (AGCE) proposed to run aboard a later shuttle mission. The AGCE will consist of concentric rotating spheres confining a dielectric fluid. By imposing a dielectric field across the fluid a radial body force will be created. The numerical solution technique is based on the incompressible Navier-Stokes equations. In the method a pseudospectral technique is based on the incompressible Navier-Stokes equations. In the method a pseudospectral technique is used in the latitudinal direction, and a second-order accurate finite difference scheme discretizes time and radial derivatives. This paper discusses the development and performance of this numerical scheme for the AGCE which has been modelled in the past only by pure FD formulations. In addition, previous models have not investigated the effect of using a dielectric force to simulate terrestrial gravity. The effect of this dielectric force on the flow field is investigated as well as a parameter study of varying rotation rates and boundary temperatures. Among the effects noted are the production of larger velocities and enhanced reversals of radial temperature gradients for a body force generated by the electric field.

Macaraeg, M. G.↗
DOE OSTI2022

PbI 2 Nanocrystal Growth by Atomic Layer Deposition from Pb(tmhd) 2 and HI

Atomic layer deposition (ALD) allows for fine control over the thickness, stoichiometry, and structural defects of materials. ALD provides a suitable route to deposit lead halides, which can further be converted to perovskites for photovoltaics, photoemission, and photodetection, among other applications. Deposition of lead halides by ALD has already begun to be explored; however, the precursors used in published processes are highly hazardous, require expensive fabrication processes, or contain impurities that can jeopardize the optoelectronic properties of metal halide perovskites after conversion. In this work, we deposited lead iodide (PbI 2 ) by a facile ALD process involving only two readily accessible and low-cost precursors. PbI 2 nanocrystals were grown on soda-lime glass (SLG), silicon dioxide support grids, and silicon wafer substrates and provided the groundwork for further investigation into developing lead halide perovskite processes by ALD. Further, the ALD-grown PbI 2 was characterized by annular dark-field scanning transmission electron microscopy (ADF-STEM), atomic force microscopy (AFM), high resolution transmission electron microscopy (HRTEM), X-ray fluorescence (XRF), and X-ray photoemission spectroscopy (XPS), among other methods. This work presents the first step to synthesize lead halide perovskites with atomic control for applications such as interfacial layers in photovoltaics and for deposition in microcavities for lasing.

36 MATERIALS SCIENCE↗
DOE OSTI2023

An Ab Initio -Derived Force Field for Amorphous Silica Interfaces for Use in Molecular Dynamics Simulations

Here, we present a classical interatomic force field, silica-DDEC, to describe the interactions of amorphous and crystalline silica surfaces, parametrized using density functional theory-based charges. Charge schemes for silica surfaces were developed using the density-derived electrostatic and chemical (DDEC) method, which reproduces atomic charges of the periodic models as well as the electrostatic potential away from the atom sites. Lennard–Jones parameters were determined by requiring the correct description of (i) the amorphous silica density, coordination defects, and local coordination geometry, relative to experimental measurements, and (ii) water-silica interatomic distances compared with ab initio results. Deprotonated surface silanol sites are also described within the model based on DDEC charges. The result is a general electronic structure-derived model for describing fully flexible amorphous and crystalline silica surfaces and interactions of liquids with silica surfaces of varying structure and protonation state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Quantum machine learning for chemistry and physics

Machine learning (ML) has emerged as a formidable force for identifying hidden but pertinent patterns within a given data set with the objective of subsequent generation of automated predictive behavior. In recent years, it is safe to conclude that ML and its close cousin, deep learning (DL), have ushered in unprecedented developments in all areas of physical sciences, especially chemistry. Not only classical variants of ML, even those trainable on near-term quantum hardwares have been developed with promising outcomes. Such algorithms have revolutionized materials design and performance of photovoltaics, electronic structure calculations of ground and excited states of correlated matter, computation of force-fields and potential energy surfaces informing chemical reaction dynamics, reactivity inspired rational strategies of drug designing and even classification of phases of matter with accurate identification of emergent criticality. In this review we shall explicate a subset of such topics and delineate the contributions made by both classical and quantum computing enhanced machine learning algorithms over the past few years. We shall not only present a brief overview of the well-known techniques but also highlight their learning strategies using statistical physical insight. The objective of the review is not only to foster exposition of the aforesaid techniques but also to empower and promote cross-pollination among future research in all areas of chemistry which can benefit from ML and in turn can potentially accelerate the growth of such algorithms.

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

Toward continuum gyrokinetic study of high-field mirrors

High-temperature superconducting (HTS) magnetic mirrors under development exploit strong fields with high mirror ratio to compress loss cones and enhance confinement and may offer cheaper, more compact fusion power plant candidates. This new class of devices could exhibit largely unexplored interchange and gradient-driven modes. Such instabilities, and methods to stabilize them, can be studied with gyrokinetics, given the strong magnetization and prevalence of kinetic effects. Our focus here is to (a) determine if oft-used gyrokinetic models for open field lines produce the electron-confining (Pastukhov) electrostatic potential and (b) examine and address challenges faced by gyrokinetic codes in studying HTS mirrors. Here, we show that a one-dimensional limit of said models self-consistently develops a potential qualitatively approaching the analytical Pastukhov level. Additionally, we describe the computational challenges of studying high mirror ratios with open field line gyrokinetic solvers and offer a force softening method to mitigate small time steps needed for time integration in colossal magnetic field gradients produced by HTS coils, providing a 19X speedup.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Electron cyclotron drift instability and anomalous transport: two-fluid moment theory and modeling

In the presence of a strong electric field perpendicular to the magnetic field, the electron cross-field (E × B) flow relative to the unmagnetized ions can cause the so-called electron cyclotron drift instability (ECDI) due to resonances of the ion acoustic mode and the electron cyclotron harmonics. This occurs in, for example, collisionless shock ramps in space, and in E × B discharge devices such as Hall thrusters. A prominent feature of ECDI is its capability to induce an electron flow parallel to the background >E field at a speed greatly exceeding predictions by classical collision theory. Such anomalous transport is important due to its role in particle thermalization at space shocks, and in causing plasma flows towards the walls of E × B devices, leading to unfavorable erosion and performance degradation, etc. The development of ECDI and anomalous transport is often considered requiring a fully kinetic treatment. In this work, however, we demonstrate that a reduced variant of this instability, and more importantly, the associated anomalous transport, can be treated self-consistently in a collisionless two-fluid framework without any adjustable collision parameter. By treating both electron and ion species on an equal footing, the free energy due to the inter-species velocity shear allows the growth of an anomalous electron flow parallel to the background E field. We will first present linear analyses of the instability in the two-fluid five- and ten-moment models, and compare them against the fully-kinetic theory. At low temperatures, the two-fluid models predict the fastest-growing mode in good agreement with the kinetic result. Also, by including more (> = 10) moments, secondary (and possibly higher) unstable branches can be recovered. The dependence of the instability on ion-to-electron mass ratio, plasma temperature, and background B field strength is also thoroughly explored. We then carry out direct numerical simulations of the cross-field setup using the five-moment model. The development of the instability, as well as the anomalous transport, is confirmed and in excellent agreement with theoretical predictions. The force balance properties are also studied using the five-moment simulation data. Here this work casts new insights into the nature of ECDI and the associated anomalous transport and demonstrates the potential of the two-fluid moment model in efficient modeling of E × B plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Identifying key determinants and dynamics of SARS-CoV-2/ACE2 tight interaction

SARS-CoV-2 virus, the causative agent of Covid-19, has fired up a global pandemic. The virus interacts with the human receptor angiotensin-converting enzyme 2 (ACE2) for an invasion via receptor binding domain (RBD) on its spike protein. To provide a deeper understanding of this interaction, we performed microsecond simulations of the RBD-ACE2 complex for SARS-CoV-2 and compared it with the closely related SARS-CoV discovered in 2003. We show residues in the RBD of SARS-CoV-2 that were mutated from SARS-CoV, collectively help make the RBD anchor much stronger to the N-terminal part of ACE2 than the corresponding residues on RBD of SARS-CoV. This would result in a reduced dissociation rate of SARS-CoV-2 from human receptor protein compared to SARS-CoV. The phenomenon was consistently observed in simulations beyond 500 ns and was reproducible across different force fields. Altogether, our study adds more insight into the critical dynamics of the key residues at the virus spike and human receptor binding interface and potentially aids the development of diagnostics and therapeutics to combat the pandemic efficiently.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1974

Hydromagnetic waves guided by the geomagnetic field

Properties of hydromagnetic waves propagating in the magnetosphere from a source of limited dimensions are considered. It is shown that they are closely related to electric currents flowing along geomagnetic lines of force. The notions developed form a theoretical basis for interpretation of fluctuations and polar bays.

Vanyan, L. L.↗
NASA NTRS1988

Shapes of star-gas waves in spiral galaxies

Density-wave profile shapes are influenced by several effects. By solving viscous fluid equations, the nonlinear effects of the gas and its gravitational interaction with the stars can be analyzed. The stars are treated through a linear theory developed by Lin and coworkers. Short wavelength gravitational forces are important in determining the gas density profile shape. With the inclusion of disk finite thickness effects, the gas gravitational field remains important, but is significantly reduced at short wavelengths. Softening of the gas equation of state results in an enhanced response and a smoothing of the gas density profile. A Newtonian stress relation is marginally acceptable for HI gas clouds, but not acceptable for giant molecular clouds.

Lubow, Stephen H.↗
NASA NTRS1990

Control of flow separation and mixing by aerodynamic excitation

The recent research in the control of shear flows using unsteady aerodynamic excitation conducted at the NASA Lewis Research Center is reviewed. The program is of a fundamental nature, concentrating on the physics of the unsteady aerodynamic processes. This field of research is a fairly new development with great promise in the areas of enhanced mixing and flow separation control. Enhanced mixing research includes influence of core turbulence, forced pairing of coherent structures, and saturation of mixing enhancement. Separation flow control studies included are for a two-dimensional diffuser, conical diffusers, and single airfoils. Ultimate applications include aircraft engine inlet flow control at high angle of attack, wide angle diffusers, highly loaded airfoils as in turbomachinery, and ejector/suppressor nozzles for the supersonic transport. An argument involving the Coanda Effect is made that all of the above mentioned application areas really only involve forms of shear layer mixing enhancement. The program also includes the development of practical excitation devices which might be used in aircraft applications.

Rice, Edward J.↗
NASA NTRS1992

Evolution of a magnetic flux tube in two-dimensional penetrative convection

Highly supercritical compressible convection is simulated in a two-dimensional domain in which the upper half is unstable to convection while the lower half is stably stratified. This configuration is an idealization of the layers near the base of the solar convection zone. Once the turbulent flow is well developed, a toroidal magnetic field B sub tor is introduced to the stable layer. The field's evolution is governed by an advection-diffusion-type equation, and the Lorentz force does not significantly affect the flow. After many turnover times the field is stratified such that the absolute value of B sub tor/rho is approximately constant in the convective layer, where rho is density, while in the stable layer this ratio decreases linearly with depth. Consequently most of the magnetic flux is stored in the overshoot layer. The inclusion of rotation leads to travelling waves which transport magnetic flux latitudinally in a manner reminiscent of the migrations seen during the solar cycle.

Jennings, R. L.↗
NASA NTRS2000

Peroxide Propulsion at the Turn of the Century

A resurgence of interest in peroxide propulsion has occurred in the last years of the 21st Century. This interest is driven by the need for lower cost propulsion systems and the need for storable reusable propulsion systems to meet future space transportation system architectures. NASA and the Air Force are jointly developing two propulsion systems for flight demonstration early in the 21st Century. One system will be a development of Boeing's AR2-3 engine, which was successfully fielded in the 1960s. The other is a new pressure-fed design by Orbital Sciences Corporation for expendable mission requirements. Concurrently NASA and industry are pursuing the key peroxide technologies needed to design, fabricate, and test advanced peroxide engines to meet the mission needs beyond 2005. This paper will present a description of the AR2-3, report the status of its current test program, and describe its intended flight demonstration. This paper will then describe the Orbital 10K engine, the status of its test program, and describe its planned flight demonstration. Finally the paper will present a plan, or technology roadmap, for the development of an advanced peroxide engine for the 21st Century.

Anderson, William E.↗
NASA NTRS2007

Active Control of Transition Using the Lorentz Force

A new concept and technique has been developed to directly control boundary-layer transition and turbulence. Near-wall vertical motions are directly suppressed through the application of Lorentz force. Current (j) and magnetic (b) fields are applied parallel to the boundary and normal to each other to produce a Lorentz force (j x B) normal to the boundary. This approach is called magnetic turbulence control (MTC). Experiments have been performed on flat-plate transitional and turbulent boundary layers in water seeded with a weak electrolyte.

Nosenchuck, Daniel↗
NASA NTRS2004

Modeling Compressibility Effects in High-Speed Turbulent Flows

Man has strived to make objects fly faster, first from subsonic to supersonic and then to hypersonic speeds. Spacecraft and high-speed missiles routinely fly at hypersonic Mach numbers, M greater than 5. In defense applications, aircraft reach hypersonic speeds at high altitude and so may civilian aircraft in the future. Hypersonic flight, while presenting opportunities, has formidable challenges that have spurred vigorous research and development, mainly by NASA and the Air Force in the USA. Although NASP, the premier hypersonic concept of the eighties and early nineties, did not lead to flight demonstration, much basic research and technology development was possible. There is renewed interest in supersonic and hypersonic flight with the HyTech program of the Air Force and the Hyper-X program at NASA being examples of current thrusts in the field. At high-subsonic to supersonic speeds, fluid compressibility becomes increasingly important in the turbulent boundary layers and shear layers associated with the flow around aerospace vehicles. Changes in thermodynamic variables: density, temperature and pressure, interact strongly with the underlying vortical, turbulent flow. The ensuing changes to the flow may be qualitative such as shocks which have no incompressible counterpart, or quantitative such as the reduction of skin friction with Mach number, large heat transfer rates due to viscous heating, and the dramatic reduction of fuel/oxidant mixing at high convective Mach number. The peculiarities of compressible turbulence, so-called compressibility effects, have been reviewed by Fernholz and Finley. Predictions of aerodynamic performance in high-speed applications require accurate computational modeling of these "compressibility effects" on turbulence. During the course of the project we have made fundamental advances in modeling the pressure-strain correlation and developed a code to evaluate alternate turbulence models in the compressible shear layer.

Sarkar, S.↗
DOE OSTI2023

Quantifying the Relevance of Long-Range Forces for Crystal Nucleation in Water

Understanding nucleation from aqueous solutions is of fundamental importance in a multitude of fields, ranging from materials science to biophysics. The complex solvent-mediated interactions in aqueous solutions hamper the development of a simple physical picture, elucidating the roles of different interactions in nucleation processes. In this study, we make use of three complementary techniques to disentangle the role played by short- and long-range interactions in solvent-mediated nucleation. Specifically, the first approach we utilize is the local molecular field (LMF) theory to renormalize long-range Coulomb electrostatics. Second, we use well-tempered metadynamics to speed up rare events governed by short-range interactions. Third, the deep learning-based State Predictive Information Bottleneck approach is employed in analyzing the reaction coordinate of the nucleation processes obtained from the LMF treatment coupled with well-tempered metadynamics. We find that the two-step nucleation mechanism can largely be captured by the short-range interactions, while the long-range interactions further contribute to the stability of the primary crystal state under ambient conditions. Furthermore, by analyzing the reaction coordinate obtained from the combined LMF-metadynamics treatment, we discern the fluctuations on different time scales, highlighting the need for long-range interactions when accounting for metastability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗