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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
NASA NTRS2015

Check-Cases for Verification of 6-Degree-of-Freedom Flight Vehicle Simulations

The rise of innovative unmanned aeronautical systems and the emergence of commercial space activities have resulted in a number of relatively new aerospace organizations that are designing innovative systems and solutions. These organizations use a variety of commercial off-the-shelf and in-house-developed simulation and analysis tools including 6-degree-of-freedom (6-DOF) flight simulation tools. The increased affordability of computing capability has made highfidelity flight simulation practical for all participants. Verification of the tools' equations-of-motion and environment models (e.g., atmosphere, gravitation, and geodesy) is desirable to assure accuracy of results. However, aside from simple textbook examples, minimal verification data exists in open literature for 6-DOF flight simulation problems. This assessment compared multiple solution trajectories to a set of verification check-cases that covered atmospheric and exo-atmospheric (i.e., orbital) flight. Each scenario consisted of predefined flight vehicles, initial conditions, and maneuvers. These scenarios were implemented and executed in a variety of analytical and real-time simulation tools. This tool-set included simulation tools in a variety of programming languages based on modified flat-Earth, round- Earth, and rotating oblate spheroidal Earth geodesy and gravitation models, and independently derived equations-of-motion and propagation techniques. The resulting simulated parameter trajectories were compared by over-plotting and difference-plotting to yield a family of solutions. In total, seven simulation tools were exercised.

Murri, Daniel G.↗
DOE OSTI2021

Sandia's Liquid-Cooled Data Center Boosts Efficiency and Resiliency

The Federal Energy Management Program (FEMP) encourages federal agencies and organizations to improve data center energy efficiency, which can offer tremendous opportunities for energy and cost savings. In this success story, a novel liquid cooling system provides reliable, resilient, and energy-efficient cooling for high-performance computing (HPC) systems at Sandia National Laboratories.

data center↗
DOE OSTI2021

Projector-Free Capped-Fragment Scheme within Density Functional Embedding Theory for Covalent and Ionic Compounds

Quantum-mechanics-(QM)-based simulations now routinely aid in understanding and even discovering new chemistries involving molecules and materials exhibiting desired functionalities. Ab initio correlated wavefunction (CW) theories systematically improve QM methods, with many exhibiting high accuracy. However, execution of CW methods requires expensive computations that typically scale poorly with system size. Divide-and-conquer approaches partition large systems into smaller fragments; a lower level of theory treats fragment interactions while a preferred higher level of theory describes the important fragment. These methods offer ways to incorporate CWs into chemical simulations of large systems, e.g., biomolecules, surfaces, large inorganic clusters, bulk crystals, etc. Here we propose a partitioning protocol that utilizes capping atoms to saturate severed covalent bonds at fragment interfaces and density functional embedding theory (DFET) to describe fragment interactions. The capping groups in each fragment provide an ad-hoc potential that approximates the effects of the environment. An embedding potential optimized via DFET then serves as an augmentation of the capping group to simulate the effects of the environment. We concurrently use an auxiliary fragment (a separate system comprised of only the combined capping groups) to account for, and thereby correct, the electron density contributions of all the capping groups added to all of the fragments. This method depends only on the capped-subsystem and auxiliary-fragment electron densities, forgoing, as with the original DFET developed for metallic systems, orbital-based projector approaches that determine a nonlocal action of the embedding potential onto the fragment electrons. By using an auxiliary fragment, the method maintains a purely electron-density-dependent embedding potential, substantially lessening the cost and leading to simpler implementation. In this work, we demonstrate the utility of our capped-DFET and ensuing capped embedded CW method in two contrasting systems, namely, an organic molecule and an ionic metal oxide cluster.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K Package

Constrained density functional theory (CDFT) is a powerful tool for the prediction of electron transfer parameters in condensed phase simulations at a reasonable computational cost. In this work we present an extension to CDFT in the popular mixed Gaussian/plane wave electronic structure package CP2K, implementing the additional force terms arising from a constraint based on Hirshfeld charge partitioning. This improves upon the existing Becke partitioning scheme, which is prone to give unphysical atomic charges. We verify this implementation for a variety of systems: electron transfer in (H 2 O) 2 + in vacuum, electron tunnelling between oxygen vacancy centers in solid MgO, and electron self-exchange in aqueous Ru 2+ -Ru 3+ . We find good agreement with previous plane-wave CDFT results for the same systems, but at a significantly lower computational cost, and we discuss the general reliability of condensed phase CDFT calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2003

Organizing Diverse, Distributed Project Information

SemanticOrganizer is a software application designed to organize and integrate information generated within a distributed organization or as part of a project that involves multiple, geographically dispersed collaborators. SemanticOrganizer incorporates the capabilities of database storage, document sharing, hypermedia navigation, and semantic-interlinking into a system that can be customized to satisfy the specific information-management needs of different user communities. The program provides a centralized repository of information that is both secure and accessible to project collaborators via the World Wide Web. SemanticOrganizer's repository can be used to collect diverse information (including forms, documents, notes, data, spreadsheets, images, and sounds) from computers at collaborators work sites. The program organizes the information using a unique network-structured conceptual framework, wherein each node represents a data record that contains not only the original information but also metadata (in effect, standardized data that characterize the information). Links among nodes express semantic relationships among the data records. The program features a Web interface through which users enter, interlink, and/or search for information in the repository. By use of this repository, the collaborators have immediate access to the most recent project information, as well as to archived information. A key advantage to SemanticOrganizer is its ability to interlink information together in a natural fashion using customized terminology and concepts that are familiar to a user community.

Keller, Richard M.↗
DOE OSTI2022

A Combined DFT, Energy Decomposition, and Data Analysis Approach to Investigate the Relationship Between Noncovalent Interactions and Selectivity in a Flexible DABCOnium/Chiral Anion Catalyst System

Developing strategies to study reactivity and selectivity in flexible catalyst systems has become an important topic of research. Herein, we report a combined experimental and computational study aimed at understanding the mechanistic role of an achiral DABCOnium cofactor in a regio- and enantiodivergent bromocyclization reaction. In this study, it was found that electron-deficient aryl substituents enable rigidified transition states via an anion–π interaction with the catalyst, which drives the selectivity of the reaction. In contrast, electron-rich aryl groups on the DABCOnium result in significantly more flexible transition states, where interactions between the catalyst and substrate are more important. An analysis of not only the lowest-energy transition state structures but also an ensemble of low-energy transition state conformers via energy decomposition analysis and machine learning was crucial to revealing the dominant noncovalent interactions responsible for observed changes in selectivity in this flexible system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Energy-Efficient Self-Organization and Swarm Behavior in Active Matter

Living systems have the unique ability to form hierarchical assemblies, in which individual constituents can perform tasks cooperatively and emergently. Harnessing such properties is a long-standing challenge for the rational design of dynamic materials, that can respond to their environment, communicate with one another, and undergo a rapid, reversible, assembly through the transduction of energy. Recent developments in the design of smart and active colloidal building blocks have led to tremendous breakthroughs, with, for instance, the onset of synthetic photoactivated active assemblies. In this project, we develop a combined experimental, computational, theoretical and Machine Learning framework to shed light on the physical underpinnings of such assembly processes and program the assembly of smart active materials.

36 MATERIALS SCIENCE↗
NASA NTRS1976

System for analysis of LANDSAT agricultural data: Automatic computer-assisted proportion estimation of local areas

The author has identified the following significant results. A conceptual man machine system framework was created for a large scale agricultural remote sensing system. The system is based on and can grow out of the local recognition mode of LACIE, through a gradual transition wherein computer support functions supplement and replace AI functions. Local proportion estimation functions are broken into two broad classes: (1) organization of the data within the sample segment; and (2) identification of the fields or groups of fields in the sample segment.

Nalepka, R. F.↗
NASA NTRS1992

Development of an Intelligent Hypertext Manual for the Space Shuttle Hazardous Gas Detection System

The Intelligent Hypertext Manual (IHM) for the Hazardous Gas Detection System (HGDS) of the Space Shuttle is described as an example of an integrated knowledge system. The IHM is described in terms of its design as a system for facilitating the interpretation of real-time data regarding hazardous gases and their successful and timely detection. Hypermedia technology is employed that incorporates text, video, and sound, and the architecture of the IHM integrated knowledge system is based on knowledge elements, a basic user interface, and integrated application software. Knowledge organization enhances the retrieval of documents for launch commit criteria, operations and maintenance requirements, flight-measurement location, and hypermedia incorporation. The integration of computer and AI technologies for the HGDS IHM demonstrates the potential for enhancing efficiency in aerospace operations with aerospace data that are easy to retrieve.

Lo, Ching F.↗
NASA NTRS1993

Two- and Three-dimensional High Performance, Patterned Overlay Multi-chip Module Technology

A two- and three-dimensional multi-chip module technology was developed in response to the continuum in demand for increased performance in electronic systems, as well as the desire to reduce the size, weight, and power of space systems. Though developed to satisfy the needs of military programs, such as the Strategic Defense Initiative Organization, the technology, referred to as High Density Interconnect, can also be advantageously exploited for a wide variety of commercial applications, ranging from computer workstations to instrumentation and microwave telecommunications. The robustness of the technology, as well as its high performance, make this generality in application possible. More encouraging is the possibility of this technology for achieving low cost through high volume usage.

Lyke, James↗
NASA NTRS1994

Thermal/Structural Tailoring of Engine Blades (T/STAEBL) User's manual

The Thermal/Structural Tailoring of Engine Blades (T/STAEBL) system is a computer code that is able to perform numerical optimizations of cooled jet engine turbine blades and vanes. These optimizations seek an airfoil design of minimum operating cost that satisfies realistic design constraints. This report documents the organization of the T/STAEBL computer program, its design and analysis procedure, its optimization procedure, and provides an overview of the input required to run the program, as well as the computer resources required for its effective use. Additionally, usage of the program is demonstrated through a validation test case.

Brown, K. W.↗
DOE OSTI2024

A mixed integer linear programming approach for the design of chemical process families

Tackling climate change goals requires widespread deployment of process technology variants across many decentralized sites with different geographical, environmental, and operational requirements. Conventional engineering approaches focus on unique designs for each installation (process variant), while missing opportunities for manufacturing standardization. Here, instead we seek to optimize a process platform of common unit designs while simultaneously designing an entire family of process variants that make use of that platform. This reduces engineering effort, deployment timelines, and manufacturing costs. We propose a nonlinear generalized disjunctive programming formulation and convert this to an efficient mixed-integer linear programming (MILP) formulation through discretization of the design space. We formulate our optimization in Pyomo with costing from IDAES, and we demonstrate the computational performance and solution quality on a water treatment desalination system from the PARETO framework and a carbon capture system built in Aspen Plus as part of CCSI2.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1998

Flammability, Odor, Offgassing, and Compatibility Requirements and Test Procedures for Materials in Environments that Support Combustion

This handbook establishes NASA program requirements for evaluation, testing, and selection of materials to preclude unsafe conditions related to flammability, odor, offgassing, and fluid compatibility. Materials intended for use in space vehicles, specified test facilities, and specified ground support equipment (GSE) must meet the requirements of this document. Additional materials performance requirements may be specified in other program or NASA center specific documentation. Responsible NASA centers materials organizations must include applicable requirements of this document in their materials control programs. Materials used in habitable areas of spacecraft, including the materials of the spacecraft, stowed equipment, and experiments, must be evaluated for flammability, odor, and offgassing characteristics. All materials used in other areas must be evaluated for flammability characteristics. In addition, materials that are exposed to liquid oxygen (LOX), gaseous oxygen (GOX), and other reactive fluids' must be evaluated for compatibility with the fluid in their use application. Materials exposed to pressurized breathing gases also must be evaluated for odor and offgassing characteristics. The worst-case anticipated use environment (most hazardous pressure, temperature, material thickness, and fluid exposure conditions) must be used in the evaluation process. Materials that have been shown to meet the criteria of the required tests are acceptable for further consideration in design. Whenever possible, materials should be selected that have already been shown to meet the test criteria in the use environment. Existing test data are compiled in the NASA Marshall Space Flight Center (MSFC) Materials and Processes Technical Information System (MAPTIS) and published periodically as the latest revision of a joint document with Johnson Space Center (JSC), MSFC-HDBK-527/JSC 09604. MAPTIS can be accessed by computer datalink. Systems containing materials that have not been tested or do not meet the criteria of the required tests must be verified to be acceptable in the use configuration by analysis or testing. This verification rationale must be documented and submitted to the responsible NASA center materials organization for approval.

Source record↗
DOE OSTI2024

CRISPR Tools for Engineering Prokaryotic Systems: Recent Advances and New Applications

In the past decades, the broad selection of CRISPR-Cas systems has revolutionized biotechnology by enabling multimodal genetic manipulation in diverse organisms. Rooted in a molecular engineering perspective, we recapitulate the different CRISPR components and how they can be designed for specific genetic engineering applications. We first introduce the repertoire of Cas proteins and tethered effectors used to program new biological functions through gene editing and gene regulation. We review current guide RNA (gRNA) design strategies and computational tools and how CRISPR-based genetic circuits can be constructed through regulated gRNA expression. Then, we present recent advances in CRISPR-based biosensing, bioproduction, and biotherapeutics across in vitro and in vivo prokaryotic systems. Finally, we discuss forthcoming applications in prokaryotic CRISPR technology that will transform synthetic biology principles in the near future.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2016

Command and Data Handling Branch Internship

Modular Integrated Stackable Layers (MISL) is a computer system designed for simple, fast, and cost effective flexible reconfiguration in space environments such as the ISS and Orion projects for various uses. Existing applications include wireless and wired communications, data acquisition and instrumentation, and camera systems, and potential applications include bus protocol converters and subsystem control. MISL is based on Texas Instruments (TI)' MSP430 16-bit ultra-low-power microcontroller device. The purpose of my project was to integrate the MISL system with a liquid crystal display (LCD) touchscreen. The LCD, manufactured by Crystalfontz and part number CFAF320240F-035T-TS, is a 320 by 240 RGB resistive color screen including an optional carrier board. The vast majority of the project was done with Altium Designer, a tool for printed circuit board (PCB) schematic capture, 3D design, and FPGA (Field Programmable Gate Array) development. The new PCB was to allow the LCD to directly stack to the rest of MISL. Research was done with datasheets for the TI microcontroller and touchscreen display in order to meet desired hardware specifications. Documentation on prior MISL projects was also utilized. The initial step was to create a schematic for the LCD, power bus, and data bus connections between components. A layout was then designed with the required physical dimensions, routed traces and vias, power and ground planes, layer stacks, and other specified design rules such as plane clearance and hole size. Multiple consultation sessions were held with Hester Yim, the technical discipline lead for the Command and Data Handling Branch, and Christy Herring, the lead PCB layout designer in the Electronic Design and Manufacturing Branch in order to ensure proper configuration. At the moment, the PCB is awaiting revision by the latter-mentioned branch. Afterwards, the board will begin to undergo the manufacturing and testing process. Throughout the internship at Johnson Space Center, I gained several technical and professional skills. I gained proficiency in Altium Designer and experience using subversion clients, as well as knowledge in PSpice with OrCAD and battery design for spaceflight from on-site. I also gained networking, organization, and communication skills throughout meetings with coworkers and other interns. This internship at Johnson Space Center has impacted my future aspirations by further inspiring me to follow a career path into space rated engineering technology and human spaceflight applications. After graduation, I plan to attend graduate Modular Integrated Stackable Layers (MISL) is a computer system designed for simple, fast, and cost effective flexible reconfiguration in space environments such as the ISS and Orion projects for various uses. Existing applications include wireless and wired communications, data acquisition and instrumentation, and camera systems, and potential applications include bus protocol converters and subsystem control. MISL is based on Texas Instruments’ MSP430 16 bit ultra-low power microcontroller device. The purpose of my project was to integrate the MISL system with a liquid crystal display touchscreen. The LCD, manufactured by Crystalfontz and part number CFAF320240F-035T-TS, is a 320x240 RGB resistive color screen including an optional carrier board.The vast majority of the project was done with Altium Designer, a tool for printed circuit board (PCB) schematic capture, 3D design, and FPGA development. The new PCB was to allow the LCD to directly stack to the rest of MISL. Research was done with datasheets for the TI microcontroller and touchscreen display in order to meet desired hardware specifications. Documentation on prior MISL projects was also utilized. The initial step was to create a schematic for the LCD, power bus, and data bus connections between components. A layout was then designed with the required physical dimensions, routed traces and vias, power and ground planes, layer stacks, and other specified design rules such as plane clearance and hole size. Multiple consultation sessions were held with Hester Yim, the technical discipline lead for the Command and Data Handling Branch, and Christy Herring, the lead PCB layout designer in the Electronic Design and Manufacturing Branch in order to ensure proper configuration. At themoment, the PCB is awaiting revision by the latter-mentioned branch. Afterwards, the board will begin to undergo the manufacturing and testing process.Throughout the internship at Johnson Space Center, I gained several technical and professional skills. I gained proficiency in Altium Designer and experience using subversion clients, as well as knowledge in PSpice with OrCAD and battery design for spaceflight from on-site. I also gained networking, organization, and communication skills throughout meetings with coworkers and other interns. This internship at Johnson Space Center has impacted my future aspirations by further inspiring me to follow a career path into space rated engineering technology and human spaceflight applications. After graduation, I plan to attend graduate school for a master's or doctorate degree in electrical or computer engineering.

Billings, Rachel Mae↗
DOE OSTI2025

Electrochemical Random-Access Memory: Progress, Perspectives, and Opportunities

Non-von Neumann computing using neuromorphic systems based on analogue synaptic and neuronal elements has emerged as a potential solution to tackle the growing need for more efficient data processing, but progress toward practical systems has been stymied due to a lack of materials and devices with the appropriate attributes. Recently, solid state electrochemical ion-insertion, also known as electrochemical random access memory (ECRAM) has emerged as a promising approach to realize the needed device characteristics. ECRAM is a three terminal device that operates by tuning electronic conductance in functional materials through solid-state electrochemical redox reactions. This mechanism can be considered as a gate-controlled bulk modulation of dopants and/or phases in the channel. Early work demonstrating that ECRAM can achieve nearly ideal analogue synaptic characteristics has sparked tremendous interest in this approach. More recently, the realization that electrochemical ion insertion can be used to tune the electronic properties of many types of materials including transition metal oxides, layered two-dimensional materials, organic and coordination polymers, and that the changes in conductance can span orders of magnitude has further attracted interest in ECRAM as the basis for analogue synaptic elements for inference accelerators as well as for dynamical devices that can emulate a wide range of neuronal characteristics for implementation in analogue spiking neural networks. At its core, ECRAM shares many fundamental aspects with rechargeable batteries, where ion insertion materials are used extensively for their ability to reversibly store charge and energy. Computing applications, however, present drastically different requirements: systems will require many millions of devices, scaled down to tens of nanometers, all while achieving reliable electronic-state tuning at scaled-up rates and endurances, and with minimal energy dissipation and noise. Further, in this review, we discuss the history, basic concepts, recent progress, as well as the challenges and opportunities for different types of ECRAM, broadly grouped by their primary mobile ionic charge carrier, including Li, protons, and oxygen vacancies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Adaptive Conformer Sampling for Property Prediction Using the Conductor-like Screening Model for Real Solvents

The valorization of lignocellulose-derived bioproducts requires effective separation from excessive water. Liquid–liquid extraction is a promising low-energy separation technology, but effective extraction requires solvent selection based on the thermodynamic properties of the bioproduct and solvent components. We propose a computational framework for predicting such properties by developing an adaptive conformer selection approach for use with COSMO-RS (conductor-like screening model for real solvents) calculations. In this framework, molecular dynamics simulations are used to generate many molecular structures (conformers) at representative temperatures in varying solvent environments. Conformers are then clustered based on structural metrics in a low-dimensional space and selected using a mixed-integer quadratic programming problem to iteratively insert a sampled conformer. At each iteration, we determine bioproduct properties using COSMO-RS. Here, we demonstrate the capability of the proposed framework on representative bioproducts to show convergence of the adaptive sampling toward experimentally measured properties with fewer calculations than required by random conformer sampling, enabling the improved screening of solvent systems for liquid-phase separation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗