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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

An Ab Initio Molecular Dynamics Study of Key Thermodynamic Input Parameters for Computer Simulation of U-6Nb Solidification

The key to metallic fuel development is the fabrication of uranium metal and alloys into fuel forms. U-Nb alloys are one of the best candidates for a metallic fuel alloy with high-temperature strength sufficient to support the core, acceptable nuclear properties, good fabricability, and compatibility with usable coolant media. Melt processing has been a key component of the metallic fuel cycle, and process models require thermophysical parameters at elevated temperatures, particularly above the melting temperatures, regarding which experimental data are scarce, for accurate simulations and process development. By means of ab initio density-functional theory (DFT) quantum molecular dynamics (QMD), we have calculated the main thermophysical parameters—the density, thermal expansion coefficient, specific heat, thermal conductivity, melting temperature, latent heat of fusion, and viscosity—used in the modeling of the U-6 wt.% Nb alloy casting. The melting temperature of the U-6 wt.% Nb alloy at ambient pressure is obtained by means of QMD simulations using the Z-method. The ambient volume change and latent heat of melting of U-6 wt.% Nb are also derived from QMD simulations in conjunction with analytical fitting for the energy and pressure. The thermal conductivity for the solid U-Nb alloy is calculated from the semi-classical Boltzmann transport equation combined with an estimate of the electron relaxation time obtained from DFT simulations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Binding Free Energy Analysis of Colicin D, E3 and E8 to Their Respective Cognate Immunity Proteins Using Computational Simulations

Colicins are antimicrobial proteins produced by bacteria for the purpose of destroying neighboring bacteria. Colicin activity is neutralized by a specific cognate immunity protein in order to protect the host. This study investigates the structural and binding mechanisms underlying the interaction of colicin-D, -E3 and -E8 to their respective immunity proteins (ImD, Im3 and Im8) using structure prediction, molecular dynamics (MD) simulations and MM-PBSA approach of free energy calculations. High-confidence colicin-immunity (Col-Im) complex structures predicted using AlphaFold2 were subjected to MD simulations of 150 ns with GROMACS and were analyzed for the binding free energy calculation using gmx_MMPBSA. Results showed that the complex of Col_E3-Im3 exhibited the most favorable binding free energy, driven by strong van der Waals and electrostatic interactions. Col_D-ImD and Col_E8-Im8 also showed the favorable binding. Electrostatics and hydrogen bonding emerged as a key factor driving binding and stability, while polar solvation acted as a destabilizing factor across all systems. These outcomes provide an understanding of the molecular mechanisms of Col-Im systems, with potential applications for developing natural antimicrobials for food safety.

Biochemistry & Molecular Biology↗
NASA NTRS1971

Computer simulation for attitude disturbance torques for the Tiros-series.

Description of the Tiros-M Magnetic Attitude Prediction Program (TMMGAP), a simulation program designed to assist in the rotational motion control of the Tiros-series spacecraft. The subsystems of the program include input, attitude simulation, executive, attitude control and output components, simulating solar radiation pressure torque, gravity gradient torque, residual magnetic moment torque, and magnetic attitude control torques. The program provides data for prelaunch studies for launch window selection and mission planning, facilitates spacecraft spin axis reorientation after launch, provides spin axis control recommendations to meet mission constraints, and assists in the interpretation of cloud cover data. The program is characterized as effective in controlling spin axis and in processing picture data.

Sugai, I.↗
NASA NTRS1973

Computer simulation of shock wave boundary layer interaction

Development of a boundary layer correction for an analysis program previously used by Bauer et al. (1972) to study two-dimensional flow past transonic airfoils at off-design conditions where shocks which interact with the boundary layer appear. Using a method which combines conformal mapping with a finite-difference scheme due to Murman and Cole (1971), an analysis is made of the interaction between shock waves on a supercritical wing section and a turbulent boundary layer, assuming that the shocks are weak and that separation is insignificant. It is shown that relatively simple shock wave/boundary layer interactions of the kind envisioned in this study can be treated by determining the displacement thickness iteratively together with the flow and altering the profile accordingly. It is concluded that the proposed boundary layer correction appears to furnish an essential improvement in cases where both pronounced aft loading and a large enclosed supersonic region of flow are present.

Bauer, F.↗
NASA NTRS1976

The computer simulation of automobile use patterns for defining battery requirements for electric cars

A Monte Carlo simulation process was used to develop the U.S. daily range requirements for an electric vehicle from probability distributions of trip lengths and frequencies and average annual mileage data. The analysis shows that a car in the U.S. with a practical daily range of 82 miles (132 km) can meet the needs of the owner on 95% of the days of the year, or at all times other than his long vacation trips. Increasing the range of the vehicle beyond this point will not make it more useful to the owner because it will still not provide intercity transportation. A daily range of 82 miles can be provided by an intermediate battery technology level characterized by an energy density of 30 to 50 watt-hours per pound (66 to 110 W-hr/kg). Candidate batteries in this class are nickel-zinc, nickel-iron, and iron-air. The implication of these results for the research goals of far-term battery systems suggests a shift in emphasis toward lower cost and greater life and away from high energy density.

Schwartz, H. J.↗
NASA NTRS1975

Apu/hydraulic/actuator Subsystem Computer Simulation. Space Shuttle Engineering and Operation Support, Engineering Systems Analysis

Major developments are examined which have taken place to date in the analysis of the power and energy demands on the APU/Hydraulic/Actuator Subsystem for space shuttle during the entry-to-touchdown (not including rollout) flight regime. These developments are given in the form of two subroutines which were written for use with the Space Shuttle Functional Simulator. The first subroutine calculates the power and energy demand on each of the three hydraulic systems due to control surface (inboard/outboard elevons, rudder, speedbrake, and body flap) activity. The second subroutine incorporates the R. I. priority rate limiting logic which limits control surface deflection rates as a function of the number of failed hydraulic. Typical results of this analysis are included, and listings of the subroutines are presented in appendicies.

Source record↗
NASA NTRS1975

A digital computer simulation and study of a direct-energy-transfer power-conditioning system

An investigation of the behavior of the power-conditioning system as a whole is a necessity to ensure the integrity of the aggregate system in the case of space applications. An approach for conducting such an investigation is considered. A description is given of the application of a general digital analog simulator program to the study of an aggregate power-conditioning system which is being developed for use on the International Ultraviolet Explorer spacecraft. The function of the direct energy transfer system studied involves a coupling of a solar array through a main distribution bus to the spacecraft electrical loads.

Burns, W. W., III↗