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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 1,585 records · Page 88
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

KBKit: A Python Toolkit for Kirkwood–Buff Theory from Molecular Dynamics

Thermodynamic properties of liquid mixtures govern processes that range from drug delivery to energy storage, yet extracting these properties from molecular simulations remains challenging. Kirkwood–Buff (KB) theory offers a rigorous route by linking microscopic pair distribution functions to macroscopic free energies, but practical use of the theory has been hindered by two obstacles: (i) the long simulations needed to obtain well-converged Kirkwood-Buff integrals (KBIs) and (ii) the specialized corrections required to translate finite-size data to the thermodynamic limit. $\texttt{KBKit}$ is an open-source Python package that removes these barriers. It automatically computes KBIs and derived thermodynamic quantities from GROMACS input files, applies state-of-the-art finite-size corrections, and provides built-in diagnostic tools to quantify statistical uncertainty. Written with modern software-engineering practices—continuous integration, extensive unit testing, and thorough documentation—$\texttt{KBKit}$ is both reliable and easy to extend. By condensing complex KBI analysis into a few intuitive commands, $\texttt{KBKit}$ enables researchers to incorporate KB theory into routine simulation workflows and accelerate the discovery of solution-phase thermodynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Introducing GPU Acceleration into the Python-Based Simulations of Chemistry Framework

We introduce the first version of GPU4P Y SCF, a module that provides GPU acceleration of methods in P Y SCF. As a core functionality, this provides a GPU implementation of two-electron repulsion integrals (ERIs) for contracted basis sets comprising up to g functions using the Rys quadrature. As an illustration of how this can accelerate a quantum chemistry workflow, we describe how to use the ERIs efficiently in the integral-direct Hartree–Fock build and nuclear gradient construction. Benchmark calculations show a significant speedup of 2 orders of magnitude with respect to the multithreaded CPU Hartree–Fock code of P Y SCF and the performance comparable to other open-source GPU-accelerated quantum chemical packages, including GAMESS and QUICK, on a single NVIDIA A100 GPU.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Program For Simulation Of Trajectories And Events

Universal Simulation Executive (USE) program accelerates and eases generation of application programs for numerical simulation of continuous trajectories interrupted by or containing discrete events. Developed for simulation of multiple spacecraft trajectories with events as one spacecraft crossing the equator, two spacecraft meeting or parting, or firing rocket engine. USE also simulates operation of chemical batch processing factory. Written in Ada.

Gottlieb, Robert G.↗
NASA NTRS1998

Preliminary In-Flight Loads Analysis of In-Line Launch Vehicles using the VLOADS 1.4 Program

To calculate structural loads of in-line launch vehicles for preliminary design, a very useful computer program is VLOADS 1.4. This software may also be used to calculate structural loads for upper stages and planetary transfer vehicles. Launch vehicle inputs such as aerodynamic coefficients, mass properties, propellants, engine thrusts, and performance data are compiled and analyzed by VLOADS to produce distributed shear loads, bending moments, axial forces, and vehicle line loads as a function of X-station along the vehicle's length. Interface loads, if any, and translational accelerations are also computed. The major strength of the software is that it enables quick turnaround analysis of structural loads for launch vehicles during the preliminary design stage of its development. This represents a significant improvement over the alternative-the time-consuming, and expensive chore of developing finite element models. VLOADS was developed as a Visual BASIC macro in a Microsoft Excel 5.0 work book on a Macintosh. VLOADS has also been implemented on a PC computer using Microsoft Excel 7.0a for Windows 95. VLOADS was developed in 1996, and the current version was released to COSMIC, NASA's Software Technology Transfer Center, in 1997. The program is a copyrighted work with all copyright vested in NASA.

Graham, J. B.↗
NASA NTRS1978

Smooth Passage For The Jetfoil

The Flying Princess is a Boeing Jetfoil, one of a family of commercial waterjets built by Boeing Marine Systems, a division of The Boeing Company, Seattle, Washington. The new Jetfoil offers a number of advantages over earlier hydrofoils, a major one being a smooth ride in rough waters. NASA technology contributed to jolt-free passenger comfort. Hydrofoils skim the surface at speeds considerably greater than those of conventional ships because there is little friction between hull and water. Hulls are raised above the water by the lift of the foils, which resemble and function like an airplane wing. The foils are attached to the hull by rigid struts, which ordinarily cause a vessel operating in coastal seas to follow the contour of the waves. In wind-whipped waters, this makes for a rough ride. Seeking to increase passenger acceptance, Boeing Marine System engineers looked for ways to improve rough-water ride quality. Langley Research Center conducts continuing ride quality research. Initially, it was aimed at improving aircraft ride; it was later expanded to include all modes of transportation. Research includes studies of vibration, acceleration, temperature, humidity, passenger seats and posture, and the psychological aspects of passenger reaction to vehicle ride. As part of the program, Langley developed instrumentation, ride quality models and methods of data analysis.

Source record↗
NASA NTRS1986

Reliability and engineering sciences area. Materials research: Single junction thin film

A test bench was designed and fabricated for the purpose of improving control of hot-spot test accuracy. Electrochemical corrosion research focused on corrosion mechanisms to which both crystalline and a-Si modules may be subjected in central station applications. A variety of cells and several designs were subjected to accelerated stress tests. Humiditiy degradation rates were determined and key electrochemical failure mechanisms were identified. Software was developed for the prediction of power loss resulting from open circuits in an array field of a-Si modules. Failure analysis was continued on the four ARCO Solar Genesis modules. The interactions of water on the silicon module was examined. An autocatalytic photooxidation model was proposed. The reliability and durability of bonding materials and electrical insulation were also studied.

Source record↗
DOE OSTI2018

Enabling reliability assessments of pre-commercial perovskite photovoltaics with lessons learned from industrial standards [Enabling reliability of pre-commercial perovskite photovoltaics with lessons learned from industrial standards]

Here, photovoltaic modules are expected to operate in the field for more than 25 years, so reliability assessment is critical for the commercialization of new photovoltaic technologies. In early development stages, understanding and addressing the device degradation mechanisms are the priorities. However, any technology targeting large-scale deployment must eventually pass industry-standard qualification tests and undergo reliability testing to validate the module lifetime. In this Perspective, we review the methodologies used to assess the reliability of established photovoltaics technologies and to develop standardized qualification tests. We present the stress factors and stress levels for degradation mechanisms currently identified in pre-commercial perovskite devices, along with engineering concepts for mitigation of those degradation modes. Recommendations for complete and transparent reporting of stability tests are given, to facilitate future inter-laboratory comparisons and to further the understanding of field-relevant degradation mechanisms, which will benefit the development of accelerated stress tests.

14 SOLAR ENERGY↗
DOE OSTI2025

Establishing model credibility for process-microstructure-property relationships in additive manufacturing using exascale computing

Additive Manufacturing (AM) of alloys holds significant promise as a disruptive technology in various industries, yet its adoption is often hindered by challenges in achieving consistent part quality. These issues are primarily due to the complex process-microstructure-property (PSP) relationships inherent to AM. Computational models can greatly aid in understanding these relationships, but their widespread impact and adoption has been limited by a lack of validated, open-source, and computationally efficient PSP modeling frameworks and hardware limitations. Here, this study leverages the ExaAM software suite and data from the AMBench-2018 series of laser powder bed fusion (LPBF) benchmark experiments to perform a comprehensive model assessment, including verification, validation, sensitivity analysis, and uncertainty quantification. The RADICAL-EnTK workflow manager was used to perform an ensemble of heat transport, solidification, and mechanical response simulations on the exascale computer Frontier, considering uncertainties in critical model inputs such as laser spot size and nucleation parameters, and consisting of 125 explicit grain structure simulations and 7875 crystal plasticity simulations. For a selected location within the Inconel 625 AMBench-2018 test artifact, sensitivity analysis and uncertainty quantification were performed using the predicted distributions of grain structure and mechanical properties. Qualitative agreement was found between the predicted grain size and texture and the observed AMBench-2018 microstructure, the mean predicted yield stress was within 5% of the experimental measurement mean, and the mean predicted engineering stress at 5% strain was within 10% of the experimental measurement mean. The insights gained from development and validation of the ExaAM PSP modeling framework will help guide future directions for enhancing the credibility and reliability of PSP models in AM, thereby accelerating the adoption of AM technologies in various industries.

Additive manufacturing↗
DOE OSTI2023

Novel Chalcopyrites for Advanced Photoelectrochemical Water Splitting

With the support of DoE’s EERE office, our team has established a unique tool-chest of capabilities, including theoretical modeling (Lawrence Livermore National Laboratory: LLNL), state-of-the-art synthesis (Hawaii Natural Energy Institute: HNEI, Stanford, and the National Renewable Energy Laboratory: NREL) and advanced materials and interfaces characterization (University of Nevada, Las Vegas: UNLV, and Lawrence Berkeley National Laboratory: LBNL), to accelerate the development of high efficiency and durable chalcopyrite materials for advanced photoelectrochemical (PEC) water splitting. Using this synergistic approach, we have successfully created new wide bandgap chalcopyrite photocathodes generating over 10 mA/cm 2 , developed innovative strategies to protect them from corrosion, and engineered novel integration methods to circumvent thin film materials mechanical, chemical and thermal incompatibility. In Task 1 “Modeling and synthesis of chalcopyrite photocathodes”, we expanded our library of wide bandgap chalcopyrites for PEC water splitting. With support from LLNL’s “Computational Materials Diagnostics and Optimization of PEC Devices”, LBNL’s “photophysical” and NREL’s “I-III-VI Compound Semiconductors for Water-Splitting” nodes, we investigated two new chalcopyrite candidates for PEC water splitting: Cu(In,Al)Se 2 and Cu(In,B)Se 2 . We also further developed ordered vacancy compounds, such as CuGa 3 Se 5 , with unprecedented durability during PEC waters splitting in acidic solutions. In Task 2 “Interfaces engineering for enhanced efficiency and durability”, we addressed both the non-ideal band-edge positions of chalcopyrites with respect to water redox potentials, as well as their chemical instability under PEC water splitting, with a buried-junctions approach. With help from NREL’s “High-Throughput Experimental Thin Film Combinatorial Capabilities” and “Corrosion Analysis of Materials” nodes, we engineered environmentally friendly n-type buffers, including Mn x Zn 1-x O, to adjust the chalcopyrite band-edge positions and achieved photovoltages as high as 925 mV. Also, we integrated non-precious catalytic-protecting layers, such as WO 3 , to enhance the water splitting long-term stability of chalcopyrite absorbers. Finally, in Task 3 “Hybrid photoelectrode device integration”, we proposed an innovative method to bond wide bandgap photocathodes onto narrow bandgap PV drivers at room temperature using conductive polymers. Our semi-monolithic approach addressed fundamental processing incompatibility issues, as both the photocathode and the PV driver are processed separately. Proof-of-concept whole-chalcopyrite tandems were obtained by consecutive exfoliation and transfer of fully integrated 1.85 eV CuGa 3 Se 5 and 1.13 eV CuInGaSe 2 stacks from their Mo/SLG substrates onto a new single FTO host substrate.

08 HYDROGEN↗
NASA NTRS1979

NASA general aviation crashworthiness seat development

Three load limiting seat concepts for general aviation aircraft designed to lower the deceleration of the occupant in the event of a crash were sled tested and evaluated with reference to a standard seat. Dummy pelvis accelerations were reduced up to 50 percent with one of the concepts. Computer program MSOMLA (Modified Seat Occupant Model for Light Aircraft) was used to simulate the behavior of a dummy passenger in a NASA full-scale crash test of a twin engine light aircraft. A computer graphics package MANPLOT was developed to pictorially represent the occupant and seat motion.

Fasanella, E. L.↗
NASA NTRS2014

Spinoff 2013

Topics covered include: Innovative Software Tools Measure Behavioral Alertness; Miniaturized, Portable Sensors Monitor Metabolic Health; Patient Simulators Train Emergency Caregivers; Solar Refrigerators Store Life-Saving Vaccines; Monitors Enable Medication Management in Patients' Homes; Handheld Diagnostic Device Delivers Quick Medical Readings; Experiments Result in Safer, Spin-Resistant Aircraft; Interfaces Visualize Data for Airline Safety, Efficiency; Data Mining Tools Make Flights Safer, More Efficient; NASA Standards Inform Comfortable Car Seats; Heat Shield Paves the Way for Commercial Space; Air Systems Provide Life Support to Miners; Coatings Preserve Metal, Stone, Tile, and Concrete; Robots Spur Software That Lends a Hand; Cloud-Based Data Sharing Connects Emergency Managers; Catalytic Converters Maintain Air Quality in Mines; NASA-Enhanced Water Bottles Filter Water on the Go; Brainwave Monitoring Software Improves Distracted Minds; Thermal Materials Protect Priceless, Personal Keepsakes; Home Air Purifiers Eradicate Harmful Pathogens; Thermal Materials Drive Professional Apparel Line; Radiant Barriers Save Energy in Buildings; Open Source Initiative Powers Real-Time Data Streams; Shuttle Engine Designs Revolutionize Solar Power; Procedure-Authoring Tool Improves Safety on Oil Rigs; Satellite Data Aid Monitoring of Nation's Forests; Mars Technologies Spawn Durable Wind Turbines; Programs Visualize Earth and Space for Interactive Education; Processor Units Reduce Satellite Construction Costs; Software Accelerates Computing Time for Complex Math; Simulation Tools Prevent Signal Interference on Spacecraft; Software Simplifies the Sharing of Numerical Models; Virtual Machine Language Controls Remote Devices; Micro-Accelerometers Monitor Equipment Health; Reactors Save Energy, Costs for Hydrogen Production; Cameras Monitor Spacecraft Integrity to Prevent Failures; Testing Devices Garner Data on Insulation Performance; Smart Sensors Gather Information for Machine Diagnostics; Oxygen Sensors Monitor Bioreactors and Ensure Health and Safety; Vision Algorithms Catch Defects in Screen Displays; and Deformable Mirrors Capture Exoplanet Data, Reflect Lasers.

Source record↗
NASA NTRS2022

Astrodynamics Convention and Modeling Reference for Lunar, Cislunar, and Libration Point Orbits

The purpose and direction of this document is to provide U.S. government agencies, specifically National Aeronautics and Space Administration (NASA) and Department of Defense (DoD) space related centers, with a foundational summary of astrodynamics concepts for trajectory design, navigation, and operations in the cislunar, lunar, and libration point regions. This document is provided in response to an Interagency Agreement (IAA) between NASA and the National Geospatial-Intelligence Agency (NGA). With applications to these regions of the Earth-Moon system, this document summarizes: the definitions of standard and unique coordinate systems for Positioning, Navigation, Timing and targeting (PNT), transformations between those coordinate frames, definitions of common time systems, a description of numerical integration, description of a widely-used and approximate dynamical model of a three-body system for preliminary analysis and nomenclature definition, description of higher-fidelity models of cislunar space, and the application of these concepts to sample scenarios with a focus on common steps in trajectory and maneuver design for a spacecraft in cislunar space. This information is critical to mission design and navigation far above the geosynchronous orbit region, where lunar perturbations are required to be modeled accurately and consistently but render trajectory design and analysis a complex procedure. Software tools such as the Goddard Space Flight Center (GSFC) open source General Mission Analysis Tool (GMAT) is used as a reference, along with a wide variety of resources constructed by NASA and other government agencies, academia, and industry, for mathematical specifications and practical considerations. This document has been prepared by and under the auspices of NASA. The GSFC Mission Engineering and Systems Analysis (MESA) Division (Code 590) and the Navigation and Mission Design Branch (Code 595) are part of NASA. Their engineers and scientists have expertise in lunar, cislunar, and libration point region trajectory guidance and navigation and timing. NASA GSFC has supported many successful lunar and cislunar missions over the past several decades. These missions include the Lunar Reconnaissance Orbiter (LRO), the two Acceleration, Reconnection, Turbulence and Electrodynamics of the Moon’s Interaction with the Sun (ARTEMIS) spacecraft, Transiting Exoplanet Survey Satellite (TESS), Lunar Prospector, Lunar Crater Observation and Sensing Satellite (LCROSS), Clementine, and several Sun-Earth libration point missions such as WIND and Deep Space Climate Observatory (DSCOVR), dating back four decades. NASA GSFC also supports the upcoming Gateway lunar mission, the Artemis Lunar Program and Human Landing Systems, and leads both the Lunar IceCube low thrust mission and concept design for the Lunar Communication Relay and Navigation System (LCRNS).

Lunar, CisLunar, Libration, trajectory dynamics, p↗
NASA NTRSDate not supplied

Applications and Development Work for Digital Image Correlation Using High Speed Cameras

NASA, Army, and industry partners are working to advance optical measurement techniques used in highly dynamic rocket engine and missile test environments. This allows for direct component data collection during test and flight environments, significantly reduced analysis time, and associated cost savings. Digital Image Correlation (DIC) uses calibrated stereo cameras to collect three-dimensional (3-D) displacements, strains, and acceleration data by referencing a stochastic speckle pattern applied to the test object. These optical measurement techniques provide significantly improved data resulting in better performance predictions, model validation, and information about components during hot-fire tests and test flights.

Rachel Paden↗
DOE OSTI2017

INL’s TAP Systems

The starting point for many consumer products is the industrial manufacture of platform chemicals. The recent boom in domestic shale gas production makes it possible to envision a new resource for chemical manufacturing. Catalysts are the accelerants behind most industrial chemical reactions. A sophisticated research technique using a Temporal Analysis of Products (or TAP) reactor can now help. By shedding light on a catalyst’s fundamental step-by-step process, a TAP reactor can help chemists and chemical engineers understand why a new catalyst works better in the lab than in the chemical plant.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2026

Development of Digital Twin-Informed Predictive Maintenance for Critical Components in Advanced Reactors

Small modular reactors (SMRs) and microreactors, along with other advanced reactor (AR) technologies, are key to the future of nuclear energy. For these systems to achieve low operating costs, high reliability, and flexibility across applications, their operation and maintenance must be optimized. Digital twin (DT) technology is one of the technologies that enables real-time (or faster than real-time) monitoring and prognosis of critical components which are vital for operational efficiency, low costs, and enhanced safety of ARs, accelerating their deployment. DT technology provides dynamic virtual representation of physical assets by integrating real-time data, physics-based models, and advanced analytics, which is critical to optimizing the performance of the entire energy system throughout the life cycle. DTs empower engineers and operators to virtually explore different scenarios, configurations, and control strategies, allowing for the identification of optimal solutions that maximize reactor efficiency, safety, and economics.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Rapid Alloy Surface Engineering through Closed-Vessel Reagent Pyrolysis

For rapid surface engineering of Cr-containing alloys by low-temperature nitrocarburization, we introduce a process based on pyrolysis of solid reagents, e.g., urea, performed in an evacuated closed vessel. Upon heating to temperatures high enough for rapid diffusion of interstitial solute, but low enough to avoid second-phase precipitation, the reagent is pyrolyzed to a gas atmosphere containing molecules that (i) activate the alloy surface by stripping away the passivating Cr 2 O 3 -rich surface film (diffusion barrier) and (ii) rapidly infuse carbon and nitrogen into the alloy. We demonstrate quantitatively that this method can generate a subsurface zone with concentrated carbon and nitrogen comparable to what can be accomplished by established (e.g., gas-phase- or plasma-based) methods, but with significantly reduced processing time. As another important difference to established gas-phase processing, the interaction of gas molecules with the alloy surface can have auto-catalytic effects by altering the gas composition in a way that accelerates solute infusion by providing a high activity of HNCO. The new method lends itself to rapid experimentation with a minimum of laboratory equipment.

36 MATERIALS SCIENCE↗
DOE OSTI2019

CLAS12 First Experiments and Hadron Structure

The new CLAS12 large acceptance spectrometer was recently installed in Hall B as part of the 12 GeV upgrade project at Jefferson Laboratory that served to double the maximum electron beam energy of the accelerator. The approved CLAS12 experimental physics program spans a broad scientific scope designed to address fundamental and critical issues in nuclear physics such as detailed spectroscopy of the excited baryon spectrum including a search for hybrid baryons where the glue serves as an active structural component, elucidation of the role of gluons in hadronic structure, studies of the implications of short range forces acting in nucleons and nuclei, and detailed investigations that serve to reveal the structure of ground and excited states including 3-D imaging of the ground state nucleons and exploration of the N --> N* form factors in the transition from the regimes of confinement to perturbative QCD. These studies will address questions on the nature of the mass of hadrons, quark-gluon confinement, and how such a diversity of hadrons emerges from QCD. The commissioning of the CLAS12 spectrometer was completed during an Engineering Run that took place in Dec. 2017 and Jan. 2018. This was followed by the first physics production running periods spanning 23 weeks in the spring and fall of 2018. This talk will review the initial CLAS12 physics program and highlight the current status of the ongoing physics analyses. *The Southeastern Universities Research Association (SURA) operates the Thomas Jefferson National Accelerator Facility for the United States Department of Energy under Contract No. DE-AC05-84ER40150. This material is based upon work supported by the US Department of Energy, Office of Science, Office of Nuclear Physics under Contract No DE-AC05-06OR23177.

Carman, Daniel↗