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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

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DOE OSTI2026

Ion Distribution and Cation Exchange at Mica–Electrolyte Interfaces Probed with Deep Potential Molecular Dynamics

Here, we investigate the Stern layer structure and cation exchange mechanism at muscovite mica-electrolyte interfaces using nanosecond timescale molecular dynamics simulations based on deep neural network interatomic potentials trained on Density Functional Theory (DFT) data. Focusing on mica with exposed surface K + interfaced with aqueous NaCl and mica with surface Na + interfaced with KCl solution, we find that K + remains predominantly in inner-sphere configurations, while Na + exhibits notable populations in outer-sphere states. Most importantly, our simulations show that contact with an electrolyte solution results in the co-adsorption of multiple cation species, making the mica surface locally overcharged and thus reshaping the cation speciation in a manner that enhances the tendency of neighboring surface cations to desorb. These findings are consistent with recent experimental observations that co-adsorption of different cation species induces changes in cation speciation and slow kinetics of cation exchange at the muscovite-water interface, providing a basis for their detailed understanding.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Machine Learning an Ab-Initio Based Bond-Order Potential for Bismuthene

Bismuthene is a heavy 2D material whose strong spin–orbit coupling and recently observed single-element ferroelectricity have intensified interest in its structural, vibrational, and transport properties. Accurate modeling of these behaviors requires a short-range interatomic potential that can reproduce the underlying bonding physics at a fraction of the computational cost of first-principles methods. However, such a potential is currently unavailable. Here, in this work, we construct a Tersoff bond-order potential for β-bismuthene using a reinforcement-learning framework that integrates a continuous Monte Carlo Tree Search with a simplex-based local optimizer. The optimized parameter sets reproduce first-principles lattice constants, cohesive energy, the equation of state, elastic constants, and phonon dispersion. We validate the models by performing thermal-conductivity calculations and uniaxial fracture simulations our findings confirm the reliability of the resulting models across multiple thermomechanical regimes. Comparison of the three best solutions reveals how differences in pairwise interactions, angular terms, and bond-order behavior govern phonon features and mechanical responses. We demonstrate an interpretable and computationally efficient potential for bismuthene and demonstrate a general reinforcement-learning strategy for developing bond-order models in emerging 2D materials.

deformation↗

DOE OSTI2024

Understanding Twinning and Deformation in High Entropy Alloys

A combination of high strength and high ductility has been observed in multi-principal element alloys due to twin formation attributed to low stacking fault energy (SFE). In the pursuit of low SFE alloys, a key bottleneck is the lack of understanding of the composition–SFE cor- relations that would guide tailoring SFE via alloy composition. Using density functional theory (DFT), we show that dopant radius, which have been postulated as a key descriptor for SFE in dilute alloys, does not fully explain SFE trends across different host metals. Instead, charge density is a much more central descriptor. It allows us to (1) explain contrasting SFE trends in Ni and Cu host metals due to various dopants in dilute concentrations, (2) explain the large SFE variations observed in the literature even within a given alloy composition due to the nearest neighbor environments in “model” concentrated alloys, and (3) develop a machine learning model that can be used to predict SFEs in multi-elemental alloys. This model opens a possibility to use charge density as a descriptor for predicting SFE in alloys. Furthermore, a descriptor-less machine learning (ML) model based only on charge density images extracted from density functional theory (DFT) is developed to predict stacking fault energies (SFE) in concentrated alloys. The model is based on convolutional neural networks (CNNs) as one of the promising ML techniques for dealing with complex images and data. Identification of correct descriptors is a key bottleneck to develop ML models for predicting materials properties. Often, in most ML models, textbook physical descriptors such as atomic radius, valence charge and electronegativity are used as descriptors which have limitations because these properties change in concentrated alloys when multiple elements are mixed to form a solid solution. We illustrate that, within the scope of DFT, the search for descriptors can be circumvented by electronic charge density, which is the backbone of the Kohn-Sham DFT and describes the system completely. The performance of our model is demonstrated by predicting SFE of concentrated alloys with an RMSE and R2 of 6.18 mJ/m2 and 0.87, respectively, validating the accuracy of the proposed approach.

36 MATERIALS SCIENCE↗

NASA NTRS1978

Mixed boundary-value problems in mechanics

Definitions in the case of multiple series equations and multiple integral equations are examined. In considering the solution of a given mixed boundary value problem perhaps the simplest technique is the direct application of the method of complex potentials provided the problem admits such potentials and the domain and the boundary conditions are suitable for such an application. The direct application of complex potentials is described with the aid of examples, taking into account a problem in potential theory, the case of periodic cuts, and an elasticity problem for a nonhomogeneous plane. The reduction to singular integral equations is discussed along with the numerical solution of singular integral equations of the first kind, integral equations with generalized Cauchy kernels, and singular integral equations of the second kind.

Erdogan, F.↗

NASA NTRS1979

A multiple objective optimization approach to aircraft control systems design

The design of an aircraft lateral control system, subject to several performance criteria and constraints, is considered. While in the previous studies of the same model a single criterion optimization, with other performance requirements expressed as constraints, has been pursued, the current approach involves a multiple criteria optimization. In particular, a Pareto optimal solution is sought.

Tabak, D.↗

NASA NTRS1985

Plasma-gas interactions studies in a hybrid plume plasma rocket

Plasma-gas interaction was investigated and the basic mechanisms for energy and particle transport. The solution approach assumes cylindrical geometry and includes a multiplicity of atomic reactions, and the presence of a strong magnetic field is described. The principal reactions are electron and ion impact ionization, and charge exchange between hot ions and cold neutrals. Radial particle and energy transport is mainly by diffusion. A modified Bohm diffusion model for plasma in the core of the plume, and classical neutral particle diffusion in the cooler regions of the flow are presented. Neutrals are allowed to free stream in the low density regions, where the collision mean-free-path becomes comparable, or even larger than the characteristic dimensions of the system.

Chang, F. R.↗

NASA NTRS1985

Numerical modeling of the hybrid plume plasma rocket

This paper reports on ongoing research in the area of numerical simulations of hybrid plume dynamics, and describes the basic mechanisms for energy and particle transport. The solution approach assumes cylindrical geometry and includes a multiplicity of atomic reactions, as well as the presence of a strong magnetic field. The principal reactions are electron impact ionization, and resonant charge exchange between hot ions and cold neutrals. Radial particle and energy transport is mainly by diffusion. The present description includes a modified Bohm diffusion model for plasma in the core of the plume, and classical neutral particle diffusion in the cooler regions of the flow. Neutrals are allowed to 'free stream' in the low density regions, where the collision mean-free-path becomes comparable, or even larger than the characteristic dimensions of the system. A parameteric scan of the various regimes of interest has been completed and the most significant results are presented.

Chang, F. R.↗

NASA NTRS1986

A feasibility study on the numerical modeling of interior noise fields

New developments in electronics and computer control have made active methods of noise suppression feasible. To date, however, active methods of noise control have been applied principally in geometrically uniform spaces with localized sound sources. The purpose of this paper is to demonstrate how finite element techniques may be used to model sound fields and active control inside geometrically complex spaces with non-uniform acoustic boundaries and multiple spatially separated sources. A closed-form solution is derived for the case of a one-dimensional tube with a vibrating piston at each end. Results are compared with finite element solutions and the problem is then generalized to two-dimensions with non-uniform geometry and non-uniform acoustic boundaries.

Abrahamson, A. L.↗

NASA NTRS1990

Finding curvilinear features in speckled images

A method for finding curves in digital images with speckle noise is described. The solution method differs from standard linear convolutions followed by thresholds in that it explicitly allows curvature in the features. Maximum a posteriori (MAP) estimation is used, together with statistical models for the speckle noise and for the curve-generation process, to find the most probable estimate of the feature, given the image data. The estimation process is first described in general terms. Then, incorporation of the specific neighborhood system and a multiplicative noise model for speckle allows derivation of the solution, using dynamic programming, of the estimation problem. The detection of curvilinear features is considered separately. The detection results allow the determination of the minimal size of detectable feature. Finally, the estimation of linear features, followed by a detection step, is shown for computer-simulated images and for a SAR image of sea ice.

Samadani, Ramin↗

NASA NTRS1990

Closed loop lab tests of NASA's Mini-Mast

A design strategy which integrates model reduction by modal cost analysis and a multiobjective controller synthesis algorithm is used to design controllers for NASA's Mini-Mast system. The necessary modeling and control algorithms are easily programmed in Matlab standard software. Hence, this method is very practical for controller design for large space structures. The design algorithm also presents a solution for the important problem of tuning multiple-loop controllers.

Hsieh, C.↗

NASA NTRS1992

Basic studies in microwave remote sensing

Scattering models were developed in support of microwave remote sensing of earth terrains with particular emphasis on model applications to airborne Synthetic Aperture Radar measurements of forest. Practically useful surface scattering models based on a solution of a pair of integral equations including multiple scattering effects were developed. Comparisons of these models with controlled scattering measurements from statistically known random surfaces indicate that they are valid over a wide range of frequencies. Scattering models treating a forest environment as a two and three layered media were also developed. Extensive testing and comparisons were carried out with the two layered model. Further studies with the three layered model are being carried out. A volume scattering model valid for dense media such as a snow layer was also developed that shows the appropriate trend dependence with the volume fraction of scatterers.

Fung, Adrian K.↗

NASA NTRS1993

Narrow band noise as a model of time-dependent accelerations - Study of the stability of a fluid surface in a microgravity environment

We introduce a stochastic model to analyze in quantitative detail the effect of the high frequency components of the residual accelerations onboard spacecraft (often called g-jitter) on fluid motion. The residual acceleration field is modeled as a narrow band noise characterized by three independent parameters: its intensity G squared, a dominant frequency Omega, and a characteristic spectral width tau exp -1. The white noise limit corresponds to Omega tau goes to O, with G squared tau finite, and the limit of a periodic g-jitter (or deterministic limit) can be recovered for Omega tau goes to infinity, G squared finite. The analysis of the response of a fluid surface subjected to a fluctuating gravitational field leads to the stochastic Mathieu equation driven by both additive and multiplicative noise. We discuss the stability of the solutions of this equation in the two limits of white noise and deterministic forcing, and in the general case of narrow band noise. The results are then applied to typical microgravity conditions.

Casademunt, Jaume↗

NASA NTRS1993

MEDUSA - An overset grid flow solver for network-based parallel computer systems

Continuing improvement in processing speed has made it feasible to solve the Reynolds-Averaged Navier-Stokes equations for simple three-dimensional flows on advanced workstations. Combining multiple workstations into a network-based heterogeneous parallel computer allows the application of programming principles learned on MIMD (Multiple Instruction Multiple Data) distributed memory parallel computers to the solution of larger problems. An overset-grid flow solution code has been developed which uses a cluster of workstations as a network-based parallel computer. Inter-process communication is provided by the Parallel Virtual Machine (PVM) software. Solution speed equivalent to one-third of a Cray-YMP processor has been achieved from a cluster of nine commonly used engineering workstation processors. Load imbalance and communication overhead are the principal impediments to parallel efficiency in this application.

Smith, Merritt H.↗

NASA NTRS1993

Numerical study of the SSME nozzle flow fields during transient operations: A comparison of the animated results with test

A computational fluid dynamics (CFD) model has been applied to study the transient flow phenomena of the nozzle and exhaust plume of the Space Shuttle Main Engine (SSME), fired at sea level. The CFD model is a time accurate, pressure based, reactive flow solver. A six-species hydrogen/oxygen equilibrium chemistry is used to describe the chemical-thermodynamics. An adaptive upwinding scheme is employed for the spatial discretization, and a predictor, multiple corrector method is used for the temporal solution. Both engine start-up and shut-down processes were simulated. The elapse time is approximately five seconds for both cases. The computed results were animated and compared with the test. The images for the animation were created with PLOT3D and FAST and then animated with ABEKAS. The hysteresis effects, and the issues of free-shock separation, restricted-shock separation and the end-effects were addressed.

Wang, Ten-See↗

NASA NTRS2000

Self-Tuning of Design Variables for Generalized Predictive Control

Three techniques are introduced to determine the order and control weighting for the design of a generalized predictive controller. These techniques are based on the application of fuzzy logic, genetic algorithms, and simulated annealing to conduct an optimal search on specific performance indexes or objective functions. Fuzzy logic is found to be feasible for real-time and on-line implementation due to its smooth and quick convergence. On the other hand, genetic algorithms and simulated annealing are applicable for initial estimation of the model order and control weighting, and final fine-tuning within a small region of the solution space, Several numerical simulations for a multiple-input and multiple-output system are given to illustrate the techniques developed in this paper.

Lin, Chaung↗

NASA NTRS2000

Triaxial Burke-Schumann Flames with Applications to Flame Synthesis

The problem of a flame generated by three coaxial flows is solved by extending the Burke-Schumann methodology to include a third stream. The solution is particularly relevant to flame synthesis wherein multiple tubes are often employed either to introduce inert as a diffusion barrier or to introduce more than two reactants. The general problem is solved where the inner and outer tubes contain reactants and the middle tube contains either an inert or a third reactant. Relevant examples are considered and the results show that the triaxial Burke-Schumann flame can be substantially more complicated than the traditional Burke-Schumann flame. When the middle flow is inert the flame temperature is no longer constant but increases axially, reaching a maximum at the flame centerline. At the exit the flame does not sit on the tube exit but instead resides between the inner and outer tubes, resulting in an effective barrier for particle build-up on the burner rim. For the case of a third reactant in the middle flow, synthesis chemistry where the inner reaction is endothermic and the outer reaction is exothermic is considered. In addition to showing the flame temperature and flame shape, the results identify conditions wherein reaction is not possible due to insufficient heat transfer from the outer flame to support the inner flame reaction.

Chao, B. H.↗

NASA NTRS2003

Obliquity Driven Climate Change in Mars' Recent Past

We use the NASA/Ames grid Mars general circulation model with an updated radiation code and cloud nlicrophysics scheme. To speed up the simulations, we run the model at fairly coarse resolution (7.5" latitude x 22.5" longitude). Radiation Code Fluxes and heating rates are calculated from a radiation code based on the two-stream solution to radiative transfer that fully accounts for multiple scattering in the presence of gaseous absorp- tion. The model has 12 spectral intervals. Dust and water ice scattering properties are included. For dust, we use the Ockert-Bell [9] values in the visible, and Forget [IO] values in the infrared. For ice, we can either compute them online as the cloud evolves, or we can specify them. Gaseous opacities for water vapor and CO2 are calculated from correlated k-distributions taken from full line-by-line models. Cloud Microphysics Our cloud scheme is based on momentlorder scheme in which the mass mixing ratio and number density of the cloud ensemble are the advected species. From these we obtain a mean particle size and an estimate or the particle size distribution assuming a variance) which we then divide into 8 bins. Cloud microphysics is performed in each of these bins and includes nucleation, condensation, and gravitational settling. Dust is treated as a tracer and serves as condensation nuclei. The altered size distribution is then converted back into a mean size, a mixing ratio, and a particle number density.

Haberle, R. M.↗

NASA NTRS2009

Parametric Optimization of Ares I Propellant Slosh Characteristics Using Frequency Response Criteria

A novel technique for developing propellant slosh damping requirements with respect to the stability characteristics of large flexible launch vehicles is presented. A numerical algorithm is devised which allows an automated software program to rapidly converge to pseudo-optimal solutions that minimize required propellant slosh damping for multiple tanks while maintaining constraints on the frequency response characteristics of a particular open-loop plant transfer function. An implementation of the algorithm using a high-order linear model of the Ares I plant dynamics considers all relevant dynamic interactions of flexible body modes, propellant slosh, and nozzle inertia effects. A high-resolution propellant damping requirements table is produced that can be used for baffle design. The method is demonstrated to provide exceptional speed and accuracy when compared with the alternative human-in-the-loop approach.

Orr, Jeb S.↗