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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 793 records · Page 44

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DOE OSTI2025

El Agente: An autonomous agent for quantum chemistry

Computational chemistry tools are widely used to study the behavior of chemical phenomena. Yet, the complexity of these tools can make them inaccessible to non-specialists and challenging even for experts. In this work, we introduce El Agente Q, an LLM-based multi-agent system that dynamically generates and executes quantum chemistry workflows from natural language user prompts. The system is built on a novel cognitive architecture featuring a hierarchical memory framework that enables flexible task decomposition, adaptive tool selection, post-analysis, and autonomous file handling and submission. El Agente Q is benchmarked on six university-level course exercises and two case studies, demonstrating robust problem-solving performance (averaging >87% task success) and adaptive error handling through in situ debugging. It also supports longer-term, multi-step task execution for more complex workflows, while maintaining transparency through detailed action trace logs. Together, these capabilities lay the foundation for increasingly autonomous and accessible quantum chemistry.

agentic systems↗

DOE OSTI2026

Testing Recommendations for Thermal Failure Analysis

Minimizing ranges of uncertainty in failure QOIs is vital for making informed engineering decisions. To improve our decision-making ability, it is necessary to have a QOI representation that captures more complex failure modes. Capturing the physics of complex time-dependent temperature failure in explicit detail can be computationally and experimentally expensive. To avoid this blooming of complication and costs, an empirical QOI component-level failure/damage model may be sufficient to help identify component-level failure. In this context, failure and damage are abstractions of more complicated processes that lead to the cessation of normal operating behavior, not a representation of mechanical damage, such as void formation. Such a model requires minimal increases in computational cost and experimental burden. The proposed QOI serves as an indicator that something has likely failed, similar to the previous critical failure temperatures or pressures. This QOI will not replace any existing failure QOIs. It will be calculated alongside them, allowing for preservation of legacy style QOI measurements with new context from the new QOI.

36 MATERIALS SCIENCE↗

NASA NTRS1974

Numerical simulation of high Reynolds number transonic flows

A code has been developed for simulating high Reynolds number transonic flow fields of arbitrary configuration. An explicit finite-difference method with time splitting is used to solve the time-dependent equations for compressible turbulent flow. A nonorthogonal computational mesh of arbitrary configuration facilitates the description of the flow field. The code is applied to simulate the flow over an 18 percent thick circular-arc biconvex airfoil at zero angle of attack and free-stream Mach number of 0.775. A simple mixing-length model is used to describe the turbulence and chord Reynolds numbers of 1, 2, 4, and 10 million are considered. The solution describes in sufficient detail both the shock-induced and trailing-edge separation regions, and provides the profile and friction drag.

Deiwert, G. S.↗

NASA NTRS1975

Improved general-purpose namelist processor

Processor is written in FORTRAN with minimal machine-dependent coding, allowing easy conversion to various digital computers. It eliminates 19 continuation-card limit of current namelist processors and permits unlimited number of variables to be read in a single namelist declaration.

Wojtaszek, E. W.↗

NASA NTRS1975

High Reynolds number transonic flow simulation

A code has been developed for simulating high Reynolds number transonic flow fields of arbitrary configuration. An explicit finite-difference method with time splitting is used to solve the time-dependent equations for compressible turbulent flow. A nonorthogonal computational mesh of arbitrary configuration facilitates the description of the flow field. The code is applied to simulate the flow over a two-dimensional 18 percent thick circular-arc biconvex airfoil at zero angle of attack for several different Reynolds numbers and a free-stream Mach number of 0.775.

Deiwert, G. S.↗

NASA NTRS1976

Turbulence model predictions for the inhomogeneous mixing layer

The plane mixing layer between two streams of different densities and velocities is studied using a complete, phenomenological model of turbulence. The model is an extension of that described by Saffman (1974). The properties of similarity solutions are computed, and compared with experimental data. The qualitative dependence on velocity ratio, density ratio, compressibility and adverse pressure gradient is predicted correctly. The quantitative agreement is satisfactory.

Milinazzo, F.↗

NASA NTRS1976

Molecular effect on equilibrium charge-state distributions

The paper describes an experiment consisting of the acceleration of N(+) and N2(+) ions to energies between 0.25 and 1.75 MeV and their injection through a thin carbon foil, whereupon they were charge-state analyzed with an electrostatic analyzer. A foil-covered electrically suppressed Faraday cup, connected to a stepping motor, moved in the plane of the dispersed beams. The Faraday cup current, which was proportional to the number of incident ions, was sent to a current digitizer and computer programmed as a multiscaler. The energy-dependent charge-state fractions, the mean charge and the distribution width were calculated. It was shown that for incident atoms, the charge state distribution appeared to be spread over more charge states, while for the incident molecules, there was a greater fraction of charge states near the mean charge.

Wickholm, D.↗

NASA NTRS1976

Spectral properties of hydrogen, helium, methane, and ammonia at thermal infrared wavelengths

The paper presents some results of a theoretical and laboratory program to determine the thermal infrared spectral properties of the principal gaseous constituents of the atmosphere of Jupiter. Birnbaum (1975) has measured laboratory spectra in the 16- to 1000-micron wavelength range for hydrogen and hydrogen-helium mixtures at Jovian temperatures. These are compared with theoretically computed spectra in order to determine the temperature dependence of the line strengths in the pressure-induced rotational band and the overlap parameters from the translational band. Existing spectral data for methane do not agree well with measurements of the nu 4 band at room temperature. A revised allocation of line intensities is proposed. Existing data for the nu 2 (10-micron) band of ammonia agree reasonably well with measurements at room temperature and at -77 C, but there are some important discrepancies which remain to be explained.

Taylor, F. W.↗

NASA NTRS1977

Prominence mass ejections and their effects on the corona. I - The eruptive prominence of 21 August 1973 and the surge of 4 December 1973

A previous treatment of prominence-induced coronal responses is extended to X-ray and H-alpha observations of an eruptive prominence and a surge by using a time-dependent two-dimensional single-fluid MHD computer code that neglects dissipation and radiation. The two events and their observation are described, and some physical parameters of the coronal plasma are derived. The observed coronal responses to ascending prominences are analyzed with the aid of the cited computer code. The results obtained indicate that: (1) the coronal response to an eruptive prominence may be simulated with a density-dominated pressure pulse of long duration; (2) the response to a surge may be simulated with a temperature pulse of short duration; and (3) the investigated eruptive-prominence disturbance injected a mass of approximately 10 to the 16th power g into the corona and was associated with a coronal transient having a calculated velocity of 275 km/s at a distance of 1.5 solar radii.

Smith, J. B., Jr.↗

NASA NTRS1977

Nitramine smokeless propellant research

A transient ballistics and combustion model was derived to represent the closed vessel experiment that is widely used to characterize propellants. The model incorporates the nitramine combustion mechanisms. A computer program was developed to solve the time dependent equations, and was applied to explain aspects of closed vessel behavior. It is found that the rate of pressurization in the closed vessel is insufficient at pressures of interest to augment the burning rate by time dependent processes. Series of T-burner experiments were performed to compare the combustion instability characteristics of nitramine (HMX) containing propellants and ammonium perchlorate (AP) propellants. It is found that the inclusion of HMX consistently renders the propellant more stable.

Source record↗

NASA NTRS1978

Analytical predictions of selenide RTG power degradation

A mathematical model for the performance and degradation analysis of an RTG using the newly developed selenide thermoelectric materials has been developed at JPL. The computerized model is quite comprehensive and enables the accurate detailing of the electrical and thermal effects that take place within the thermocouple under any desired set of operation conditions, including heat input, ambient temperature and load conditions. The paper discusses the logic flow of the computer model and presents the time and temperature dependent results for various degradation mechanisms and rates as they have been established to date.

Noon, E. L.↗

NASA NTRS1978

Multi-Level Adaptive Techniques (MLAT) for singular-perturbation problems

The multilevel (multigrid) adaptive technique, a general strategy of solving continuous problems by cycling between coarser and finer levels of discretization is described. It provides very fast general solvers, together with adaptive, nearly optimal discretization schemes. In the process, boundary layers are automatically either resolved or skipped, depending on a control function which expresses the computational goal. The global error decreases exponentially as a function of the overall computational work, in a uniform rate independent of the magnitude of the singular-perturbation terms. The key is high-order uniformly stable difference equations, and uniformly smoothing relaxation schemes.

Brandt, A.↗

NASA NTRS1981

A programing system for research and applications in structural optimization

The flexibility necessary for such diverse utilizations is achieved by combining, in a modular manner, a state-of-the-art optimization program, a production level structural analysis program, and user supplied and problem dependent interface programs. Standard utility capabilities in modern computer operating systems are used to integrate these programs. This approach results in flexibility of the optimization procedure organization and versatility in the formulation of constraints and design variables. Features shown in numerical examples include: variability of structural layout and overall shape geometry, static strength and stiffness constraints, local buckling failure, and vibration constraints.

Sobieszczanski-Sobieski, J.↗

NASA NTRS1985

Introduction to the Space Physics Analysis Network (SPAN)

The Space Physics Analysis Network or SPAN is emerging as a viable method for solving an immediate communication problem for the space scientist. SPAN provides low-rate communication capability with co-investigators and colleagues, and access to space science data bases and computational facilities. The SPAN utilizes up-to-date hardware and software for computer-to-computer communications allowing binary file transfer and remote log-on capability to over 25 nationwide space science computer systems. SPAN is not discipline or mission dependent with participation from scientists in such fields as magnetospheric, ionospheric, planetary, and solar physics. Basic information on the network and its use are provided. It is anticipated that SPAN will grow rapidly over the next few years, not only from the standpoint of more network nodes, but as scientists become more proficient in the use of telescience, more capability will be needed to satisfy the demands.

Green, J. L.↗

NASA NTRS1986

Transonic airfoil calculations including wind tunnel wall-interference effects

The results of Reynolds-averaged time-dependent inviscid and turbulent compressible Navier-Stokes computations using the implicit finite-difference approach of Steger (1978), modified by incorporating a pressure boundary condition, (PBC) to account for wall interference are compared with experimental data on a NACA 64A010 airfoil (Johnson and Bachalo, 1980) in graphs and briefly characterized. The computational approach is the same as that used by King and Johnson (1980), but a 137 x 50 mesh is used instead of a 97 x 35 mesh, and special care is taken in resolving the nose, shock, and trailing-edge regions. Imposition of PBC is shown to improve significantly the accuracy of the computations for the flowfield on the upper surface of the airfoil, shifting the shock forward to its experimentally measured position in the case of turbulent flow. The failure of the method, even with PBC, to match the experimental shock location in the case of a flow with a separation bubble is attributed to inadequacies in the algebraic turbulence model employed (Baldwin and Lomax, 1978).

King, L. S.↗

NASA NTRS1984

Fundamental differences between optimization code test problems in engineering applications

The purpose here is to suggest that there is at least one fundamental difference between the problems used for testing optimization codes and the problems that engineers often need to solve; in particular, the level of precision that can be practically achieved in the numerical evaluation of the objective function, derivatives, and constraints. This difference affects the performance of optimization codes, as illustrated by two examples. Two classes of optimization problem were defined. Class One functions and constraints can be evaluated to a high precision that depends primarily on the word length of the computer. Class Two functions and/or constraints can only be evaluated to a moderate or a low level of precision for economic or modeling reasons, regardless of the computer word length. Optimization codes have not been adequately tested on Class Two problems. There are very few Class Two test problems in the literature, while there are literally hundreds of Class One test problems. The relative performance of two codes may be markedly different for Class One and Class Two problems. Less sophisticated direct search type codes may be less likely to be confused or to waste many function evaluations on Class Two problems. The analysis accuracy and minimization performance are related in a complex way that probably varies from code to code. On a problem where the analysis precision was varied over a range, the simple Hooke and Jeeves code was more efficient at low precision while the Powell code was more efficient at high precision.

Eason, E. D.↗

NASA NTRS1988

Dragging down fuel costs

It has been suggested that modest reductions in friction drag could save U.S. airlines $200-500 million a year. Potentially significant fuel savings are to be expected from laminar flow control (LFC) with suction surfaces on a CTOL subsonic transport; fuel savings from 25 to 40 percent are possible, depending on stage length. NASA has developed advanced computational design tools and methodology, subsonic and transonic NLF (natural laminar flow) and LFC airfoils, practical laminar wing construction techniques, and practical leading-edge treatments applicable to civil and military transports. It is concluded that skin-friction and induced drag approaches can combine to make a 50 percent reduction a reality for commercial and military aircraft of the future.

Hefner, Jerry N.↗

NASA NTRS1989

Non-linear evolution of a second mode wave in supersonic boundary layers

The nonlinear time evolution of a second mode instability in a Mach 4.5 wall-bounded flow is computed by solving the full compressible, time-dependent Navier-Stokes equations. High accuracy is achieved by using a Fourier-Chebyshev collocation algorithm. Primarily inviscid in nature, second modes are characterized by high frequency and high growth rates compared to first modes. Time evolution of growth rate as a function of distance from the plate suggests this problem is amenable to the Stuart-Watson perturbation theory as generalized by Herbert.

Erlebacher, Gordon↗