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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Transfer Learning Meets Embedded Correlated Wavefunction Theory for Chemically Accurate Molecular Simulations: Application to Calcium Carbonate Ion Pairing

Achieving chemical accuracy for molecular simulations remains a central challenge in computational chemistry. Here, we present an embedded correlated wavefunction transfer learning (ECW-TL) framework for accurately simulating molecular dynamics in the condensed phase. ECW-TL incorporates high-level electron exchange and correlation effects in ECW theory while preserving the training and computational efficiency of machine-learned interatomic potentials. We demonstrate the framework on Ca 2+ –CO 3 2– ion pairing in aqueous solution, a key process underlying CO 2 mineralization in seawater. As proof of principle, we first show that fine-tuning a DFT-revPBE-D3(BJ) baseline model with embedded-DFT-SCAN data reproduces the DFT-SCAN free-energy surface within 1 kcal/mol across all solvation states. Extending the framework to embedded MP2 and localized natural-orbital CCSD(T) further refines the free-energy profile, revealing the crucial role of exact electron exchange and correlation in determining ion-pair stability and structure. The computed ion-pair association free energy is in quantitative agreement with experimental measurements, further validating the accuracy of the ECW-TL framework. ECW-TL thus provides a general, data-efficient route for transferring CW accuracy to efficient simulations of complex aqueous and interfacial chemical processes.

cluster chemistry↗
DOE OSTI2025

An eigenvalue-based method for computing the relaxed pressure in compressible multiphase flow with N phases

The modeling of compressible multiphase flows is a decades-old area of study with many applications across various fields. Many of these application areas use stiff pressure relaxation. This process involves the solution of a nonlinear system with N + 1 equations and N + 1 unknowns, where N is the number of phases. The resolution of this system with general equations of state (EOSs) is difficult. Furthermore, nonlinear systems can admit multiple solutions, and current solution methods do not address this possibility. Very recently, a thermodynamic relaxation method was introduced, which effectively maps a relatively simple predictor equation of state onto a more complex target equation of state. In this context, the target EOSs are the chosen EOSs for the thermodynamic model. Furthermore, this thermodynamic relaxation has the benefit of simplifying the stiff pressure relaxation system of equations. In this article, we show this system reduces to a polynomial of degree N, which can be recast as an eigenvalue problem through the use of the associated companion matrix. We show that although this eigenvalue method is generally less efficient than Newton–Raphson iteration, it does not suffer from convergence issues and finds all N roots of the polynomial. Hence, the method provides a fail-safe for root-finding iterative methods and a way to address the issue of multiple solutions to the nonlinear system of equations in stiff pressure relaxation.

Eigenvalue algorithm↗
DOE OSTI2025

Editorial: Applications of spectroscopy and chemometrics in nuclear materials analysis

Optical analysis techniques, including spectroscopy and image analysis, have many advantages when applied to the study of nuclear materials. They require small sample sizes, can be performed remotely, and can be proceduralized through consistent practice. Most importantly, they provide a wealth of information by generating multivariate data. For example, ultraviolet–visible–near-infrared absorbance spectroscopy of actinides in aqueous and organic solutions is dependent on the oxidation state, anionic complexation, and temperature. These variables are important for solution-based separation processes, and sensitivity to these factors, combined with online monitoring, can drive the efficiency and control of these processes. The morphology and chemical composition of actinide particles can also provide a vital clue to the mechanisms by which the particles were formed, providing forensic information on the origins of the particles.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1974

Study of process variables associated with manufacturing hermetically-sealed nickel-cadmium cells

A two year study of the major process variables associated with the manufacturing process for sealed, nickel-cadmium, areospace cells is summarized. Effort was directed toward identifying the major process variables associated with a manufacturing process, experimentally assessing each variable's effect, and imposing the necessary changes (optimization) and controls for the critical process variables to improve results and uniformity. A critical process variable associated with the sintered nickel plaque manufacturing process was identified as the manual forming operation. Critical process variables identified with the positive electrode impregnation/polarization process were impregnation solution temperature, free acid content, vacuum impregnation, and sintered plaque strength. Positive and negative electrodes were identified as a major source of carbonate contamination in sealed cells.

Miller, L.↗
NASA NTRS1974

Procedures and results related to the direct determination of gravity anomalies from satellite and terrestrial gravity data

The equations needed for the incorporation of gravity anomalies as unknown parameters in an orbit determination program are described. These equations were implemented in the Geodyn computer program which was used to process optical satellite observations. The arc dependent parameter unknowns, 184 unknown 15 deg and coordinates of 7 tracking stations were considered. Up to 39 arcs (5 to 7 days) involving 10 different satellites, were processed. An anomaly solution from the satellite data and a combination solution with 15 deg terrestrial anomalies were made. The limited data samples indicate that the method works. The 15 deg anomalies from various solutions and the potential coefficients implied by the different solutions are reported.

Rapp, R. H.↗
NASA NTRS1975

Apollo experience report: Spacecraft relative motion and recontact analyses

Potential collision or accidental recontact problems between the spacecraft and other space vehicles (or components) existed during most of the Apollo missions. These problems were identified before each Apollo flight, and appropriate solutions for eliminating or minimizing the chance of collision were determined through relative motion analyses. A summary of the identification, solution, and analysis process for some of the more significant of these separation problems is presented. In addition, the scope of responsibility, the development of the study effort, and the computer simulation development, which supported the analysis process, are described.

Mcadams, R. E.↗
NASA NTRS1977

A hermetic sealing process for large irregularly shaped hybrid microcircuit enclosures

A system for sealing vacuum baked hybrids in a dry inert atmosphere using an overlapping spot resistance weld is described. A unique electrode configuration and fixturing that permits sealing of large and irregularly shaped gold plated Kovar packages to the hermeticity requirements of MIL-STD-883 was discussed. Metallurgical considerations and comparisons to laser sealing were made. Problems encountered during the development and optimization of the process were highlighted. Solutions to plating, fixturing, warpage, weld splatter and cracked bead problems are presented.

Stahler, M. R.↗
NASA NTRS1981

Comets and the origin of life

The possible role of comets as sites for chemical and/or biological evolution is considered from both the positive and the negative viewpoints. On the negative side, it is pointed out that direct evidence for the chemical composition and size of cometary nuclei is lacking and the thermal history of comets is unknown, so that the length of time that liquid water could have been available ranges from zero to over a billion years. On the positive side, there remains the possibility that there may have been comets which retained liquid water in their interior for a sufficient time and that have more complex molecules than the amino acids and nucleic acid bases found in carbonaceous chondrities, and that the cometary environment may have been more favorable to the origin of life than the terrestrial. It has also been demonstrated that cometary material falls to earth at a significant rate. Problems in understanding the course of chemical evolution on earth may thus have a solution in cometary processes.

Irvine, W. M.↗
NASA NTRS1984

Parallel triangularization of substructured finite element problems

Much of the computational effort of the finite element process involves the solution of a system of linear equations. The coefficient matrix of this system, known as the global stiffness matrix, is symmetric, positive definite, and generally sparse. An important technique for reducing the time required to solve this system is substructuring or matrix partitioning. Substructuring is based on the idea of dividing a structure into pieces, each of which can then be analyzed relatively indepenently. As a result of this division, each point in the finite element discretization is either interior to a substructure or on a boundary between substructures. Contributions to the global stiffness matrix from connections between boundary points from the K(bb) matrix are reported. The triangularization of a general K(bb) matrix on a parallel machine is specifically discussed.

Leuze, M. R.↗
NASA NTRS1985

Cosmic ray acceleration by stellar wind. Simulation for heliosphere

The solar wind deceleration by the interstellar medium may result in the existence of the solar wind terminal shock. In this case a certain fraction of thermal particles after being heated at the shock would obtain enough energy to be injected to the regular acceleration process. An analytical solution for the spectrum in the frame of a simplified model that includes particle acceleration at the shock front and adiabatic cooling inside the stellar wind cavity has been derived. It is shown that the acceleration of the solar wind particles at the solar wind terminal shock is capable of providing the total flux, spectrum and radial gradients of the low-energy protons close to one observed in the interplanetary space.

Petukhov, S. I.↗
NASA NTRS1986

Nonlinear response - A time domain approach

The present paper reviews the basic concepts of nonlinear response of panels to surface flow and acoustic pressures, simulation of random processes, time domain solutions and the Monte Carlo Method. Applications of this procedure to the orbit-on-demand space vehicles, acoustic fatigue and composite materials are discussed. Numerical examples are included for a variety of nonlinear problems to illustrate the applicability of this method.

Vaicaitis, R.↗
NASA NTRS1987

Reconstruction of coded aperture images

Balanced correlation method and the Maximum Entropy Method (MEM) were implemented to reconstruct a laboratory X-ray source as imaged by a Uniformly Redundant Array (URA) system. Although the MEM method has advantages over the balanced correlation method, it is computationally time consuming because of the iterative nature of its solution. Massively Parallel Processing, with its parallel array structure is ideally suited for such computations. These preliminary results indicate that it is possible to use the MEM method in future coded-aperture experiments with the help of the MPP.

Bielefeld, Michael J.↗
NASA NTRS1987

Integrating nonlinear aerodynamic and structural analysis for a complete fighter configuration

The coupling of a nonlinear aerodynamics program with a structural analysis program to include the effects of static aeroelasticity in early preliminary design studies is described. A nonlinear, full potential aerodynamics method with capability to model geometric details of a complete aircraft in supersonic flow is used. The deflections of the lifting surfaces are calculated using an equivalent plate structural representation which can readily accommodate the changes in stiffness and geometric properties required during the preliminary design process. An iterative solution procedure is used to obtain consistent aerodynamic loads and structural deflections at the specified flight conditions. The volume of data transmitted between programs is minimized. The procedure is applied to a complete aircraft and the numerical results illustrate the aeroelastic effects on pressure distribution as well as total forces and moments. During this design study, the thickness distribution of the wing cover skins was initially sized based on rigid loads and subsequently resized under aeroelastic loads. Comparisons are made between these nonlinear aeroelastic results and results obtained from linear aerodynamic methods applied to a rigid shape during conceptual design studies.

Tatum, Kenneth E.↗
NASA NTRS1988

Characterization of microcomposite polyimide films

Thermally stable microcomposite polyimide films were prepared by the homogeneous incorporation of either a soluble metal salt or a metal complex into a poly(amide-acid)/N,N-dimethylacetamide solution. The thermal processing of films solvent cast onto glass substrates and cured in an appropriate atmosphere yields films containing not only a fairly uniform dispersion of submicrometer particles, but also a new surface layer of metal or metal oxide. These polymeric systems have been characterized using X-ray photoelectron spectroscopy, Auger electron spectroscopy with depth profiling via argon ion etching, transmission electron microscopy of ultramicrotomed cross-sections, scanning electron microscopy, elemental analysis, thermal analysis, and variable temperature electrical resistivity determinations. The data from these techniques were used cooperatively to develop a model for these microcomposite polyimide films.

Rancourt, J. D.↗
NASA NTRS1989

Thermodynamic and fluid mechanic analysis of rapid pressurization in a dead-end tube

Three models have been applied to very rapid compression of oxygen in a dead-ended tube. Pressures as high as 41 MPa (6000 psi) leading to peak temperatures of 1400 K are predicted. These temperatures are well in excess of the autoignition temperature (750 K) of teflon, a frequently used material for lining hoses employed in oxygen service. These findings are in accord with experiments that have resulted in ignition and combustion of the teflon, leading to the combustion of the stainless steel braiding and catastrophic failure. The system analyzed was representative of a capped off-high-pressure oxygen line, which could be part of a larger system. Pressurization of the larger system would lead to compression in the dead-end line, and possible ignition of the teflon liner. The model consists of a large plenum containing oxygen at the desired pressure (500 to 6000 psi). The plenum is connected via a fast acting valve to a stainless steel tube 2 cm inside diameter. Opening times are on the order of 15 ms. Downstream of the valve is an orifice sized to increase filling times to around 100 ms. The total length from the valve to the dead-end is 150 cm. The distance from the valve to the orifice is 95 cm. The models describe the fluid mechanics and thermodynamics of the flow, and do not include any combustion phenomena. A purely thermodynamic model assumes filling to be complete upstream of the orifice before any gas passes through the orifice. This simplification is reasonable based on experiment and computer modeling. Results show that peak temperatures as high as 4800 K can result from recompression of the gas after expanding through the orifice. An approximate transient model without an orifice was developed assuming an isentropic compression process. An analytical solution was obtained. Results indicated that fill times can be considerably shorter than valve opening times. The third model was a finite difference, 1-D transient compressible flow model. Results from the code show the recompression effect but predict much lower peak temperatures than the thermodynamic model.

Leslie, Ian H.↗
NASA NTRS1990

Case-based reasoning in design: An apologia

Three positions are presented and defended: the process of generating solutions in problem solving is viewable as a design task; case-based reasoning is a strong method of problem solving; and a synergism exists between case-based reasoning and design problem solving.

Pulaski, Kirt↗