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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
NASA NTRS2004

An Introduction to Flight Software Development: FSW Today, FSW 2010

Experience and knowledge gained from ongoing maintenance of Space Shuttle Flight Software and new development projects including Cockpit Avionics Upgrade are applied to projected needs of the National Space Exploration Vision through Spiral 2. Lessons learned from these current activities are applied to create a sustainable, reliable model for development of critical software to support Project Constellation. This presentation introduces the technologies, methodologies, and infrastructure needed to produce and sustain high quality software. It will propose what is needed to support a Vision for Space Exploration that places demands on the innovation and productivity needed to support future space exploration. The technologies in use today within FSW development include tools that provide requirements tracking, integrated change management, modeling and simulation software. Specific challenges that have been met include the introduction and integration of Commercial Off the Shelf (COTS) Real Time Operating System for critical functions. Though technology prediction has proved to be imprecise, Project Constellation requirements will need continued integration of new technology with evolving methodologies and changing project infrastructure. Targets for continued technology investment are integrated health monitoring and management, self healing software, standard payload interfaces, autonomous operation, and improvements in training. Emulation of the target hardware will also allow significant streamlining of development and testing. The methodologies in use today for FSW development are object oriented UML design, iterative development using independent components, as well as rapid prototyping . In addition, Lean Six Sigma and CMMI play a critical role in the quality and efficiency of the workforce processes. Over the next six years, we expect these methodologies to merge with other improvements into a consolidated office culture with all processes being guided by automated office assistants. The infrastructure in use today includes strict software development and configuration management procedures, including strong control of resource management and critical skills coverage. This will evolve to a fully integrated staff organization with efficient and effective communication throughout all levels guided by a Mission-Systems Architecture framework with focus on risk management and attention toward inevitable product obsolescence. This infrastructure of computing equipment, software and processes will itself be subject to technological change and need for management of change and improvement,

Gouvela, John↗
NASA NTRS2003

Expert Seeker

Expert Seeker is a computer program of the knowledge-management-system (KMS) type that falls within the category of expertise-locator systems. The main goal of the KMS system implemented by Expert Seeker is to organize and distribute knowledge of who are the domain experts within and without a given institution, company, or other organization. The intent in developing this KMS was to enable the re-use of organizational knowledge and provide a methodology for querying existing information (including structured, semistructured, and unstructured information) in a way that could help identify organizational experts. More specifically, Expert Seeker was developed to make it possible, by use of an intranet, to do any or all of the following: Assist an employee in identifying who has the skills needed for specific projects and to determine whether the experts so identified are available. Assist managers in identifying employees who may need training opportunities. Assist managers in determining what expertise is lost when employees retire or otherwise leave. Facilitate the development of new ways of identifying opportunities for innovation and minimization of duplicated efforts. Assist employees in achieving competitive advantages through the application of knowledge-management concepts and related systems. Assist external organizations in requesting speakers for specific engagements or determining from whom they might be able to request help via electronic mail. Help foster an environment of collaboration for rapid development in today's environment, in which it is increasingly necessary to assemble teams of experts from government, universities, research laboratories, and industries, to quickly solve problems anytime, anywhere. Make experts more visible. Provide a central repository of information about employees, including information that, heretofore, has typically not been captured by the human-resources systems (e.g., information about past projects, patents, or hobbies). Unify myriad collections of data into Web-enabled repository that could easily be searched for relevant data.

Fernandez, Becerra↗
DOE OSTI2021

Ab initio molecular dynamics on quantum computers

Ab initio molecular dynamics (AIMD) is a valuable technique for studying molecules and materials at finite temperatures where the nuclei evolve on potential energy surfaces obtained from accurate electronic structure calculations. In this work, we present an approach to running AIMD simulations on noisy intermediate-scale quantum (NISQ)-era quantum computers. The electronic energies are calculated on a quantum computer using the variational quantum eigensolver (VQE) method. Algorithms for computation of analytical gradients entirely on a quantum computer require quantum fault-tolerant hardware, which is beyond NISQ-era. Therefore, we compute the energy gradients numerically using finite differences, the Hellmann-Feynman theorem, and a correlated sampling technique. This method only requires additional classical calculations of electron integrals for each degree of freedom without any additional computations on a quantum computer beyond the initial VQE run. As a proof of concept, AIMD simulations are demonstrated for the H-2 molecule on IBM quantum devices. In addition, we demonstrate the validity of the method for larger molecules using full configuration interaction wave functions. As quantum hardware and noise mitigation techniques continue to improve, the method can be utilized for studying larger molecular systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1996

User-Centered Indexing for Adaptive Information Access

We are focusing on information access tasks characterized by large volume of hypermedia connected technical documents, a need for rapid and effective access to familiar information, and long-term interaction with evolving information. The problem for technical users is to build and maintain a personalized task-oriented model of the information to quickly access relevant information. We propose a solution which provides user-centered adaptive information retrieval and navigation. This solution supports users in customizing information access over time. It is complementary to information discovery methods which provide access to new information, since it lets users customize future access to previously found information. It relies on a technique, called Adaptive Relevance Network, which creates and maintains a complex indexing structure to represent personal user's information access maps organized by concepts. This technique is integrated within the Adaptive HyperMan system, which helps NASA Space Shuttle flight controllers organize and access large amount of information. It allows users to select and mark any part of a document as interesting, and to index that part with user-defined concepts. Users can then do subsequent retrieval of marked portions of documents. This functionality allows users to define and access personal collections of information, which are dynamically computed. The system also supports collaborative review by letting users share group access maps. The adaptive relevance network provides long-term adaptation based both on usage and on explicit user input. The indexing structure is dynamic and evolves over time. Leading and generalization support flexible retrieval of information under similar concepts. The network is geared towards more recent information access, and automatically manages its size in order to maintain rapid access when scaling up to large hypermedia space. We present results of simulated learning experiments.

Chen, James R.↗
NASA NTRS2018

A Concept of Operations for Earth Science Data Archive and Distribution in the Cloud

Science data systems can enable more comprehensive Earth system research by evolving to take advantage of advances in commercial computer technology services. Since their inception twenty five years ago, NASA's Earth Observing System Data and Information System (EOSDIS) Distributed Active Archive Centers (DAACs) have periodically evolved to utilize new technology and expand research using the exponential growth and diversity of Earth observations. Recently, with the advent of a maturing commercial compute services industry and upcoming high data volume missions such as the Surface Water and Ocean Topography (SWOT) mission and the NASA-Indian Space Research Organization Synthetic Aperture Radar (NISAR) mission, options were explored and a decision made to utilize commercial compute and storage services. This paper presents an overview of the concept of operations under development for the DAACs in the Cloud. We highlight the goals and expected advantages of utilizing Cloud services. We outline EOSDIS operations tenets and driving principles. A high-level view of EOSDIS system of systems target architecture serves as context for describing principle interactions. Concepts for key DAAC system and EOSDIS enterprise functions characterize automated end-to-end operations but mark nominal check and recovery points. Concepts are presented for managing Cloud resources, including organizational roles and responsibilities of the NASA project and DAAC personnel. Scenarios we use to further distinguish between what the system will do and what configuration and controls operators will have. Examples include interactions with data providers and data consumers with both in-cloud and on-premise facilities.

Moses, John F.↗
NASA NTRS1995

Flight test evaluation of the E-systems Differential GPS category 3 automatic landing system

Test flights were conducted to evaluate the capability of Differential Global Positioning System (DGPS) to provide the accuracy and integrity required for International Civil Aviation Organization (ICAO) Category (CAT) III precision approach and landings. These test flights were part of a Federal Aviation Administration (FAA) program to evaluate the technical feasibility of using DGPS based technology for CAT III precision approach and landing applications. An IAI Westwind 1124 aircraft (N24RH) was equipped with DGPS receiving equipment and additional computing capability provided by E-Systems. The test flights were conducted at NASA Ames Research Center's Crows Landing Flight Facility, Crows Landing, California. The flight test evaluation was based on completing 100 approaches and landings. The navigation sensor error accuracy requirements were based on ICAO requirements for the Microwave Landing System (MLS). All of the approaches and landings were evaluated against ground truth reference data provided by a laser tracker. Analysis of these approaches and landings shows that the E-Systems DGPS system met the navigation sensor error requirements for a successful approach and landing 98 out of 100 approaches and landings, based on the requirements specified in the FAA CAT III Level 2 Flight Test Plan. In addition, the E-Systems DGPS system met the integrity requirements for a successful approach and landing or stationary trial for all 100 approaches and landings and all ten stationary trials, based on the requirements specified in the FAA CAT III Level 2 Flight Test Plan.

Kaufmann, David N.↗
DOE OSTI2023

Manipulation of self-organized multi-vortical states in active magnetic roller suspensions

Ensembles of active magnetic colloids demonstrate complex collective behavior and self-organization when driven out of equilibrium by external magnetic fields. The interplay between magnetic and hydrodynamic interactions often result in spontaneous self-assembly and the emergence of localized vortices in ensembles of ferromagnetic rollers. We report experimental and computational study of the self-organized multi-vortical state in ensembles of magnetic rollers under the imposed external confining potential realized by patterned substrates. We explore the behavior of the system on a substrate patterned with shallow wells ordered in a lattice with square symmetry and lattice spacing smaller than the wells’ diameter. Here we demonstrate, that ensembles of active magnetic rollers evolve in response to changes in the geometry of the confining lattice from a globally correlated state characterized by anti-ferromagnetic vortex ordering to a state with rapidly changing particle flows and self-organized vortical states with a lattice constant larger than one of the confining pattern. Our experimental observations are accompanied by numerical simulations based on phenomenological coarse grained particle dynamics coupled to Navier–Stokes hydrodynamics in shallow water approximation. The reported results provide insights into the collective behavior of active magnetic rollers under confinement and suggest strategies for the manipulation of collective dynamic states in active magnetic liquids.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Accelerating the density-functional tight-binding method using graphical processing units

Acceleration of the density-functional tight-binding (DFTB) method on single and multiple graphical processing units (GPUs) was accomplished using the MAGMA linear algebra library. Herein two major computational bottlenecks of DFTB ground-state calculations were addressed in our implementation: the Hamiltonian matrix diagonalization and the density matrix construction. The code was implemented and benchmarked on two different computer systems: (1) the SUMMIT IBM Power9 supercomputer at the Oak Ridge National Laboratory Leadership Computing Facility with 1–6 NVIDIA Volta V100 GPUs per computer node and (2) an in-house Intel Xeon computer with 1–2 NVIDIA Tesla P100 GPUs. The performance and parallel scalability were measured for three molecular models of 1-, 2-, and 3-dimensional chemical systems, represented by carbon nanotubes, covalent organic frameworks, and water clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

GENTANGLE: integrated computational design of gene entanglements

The design of two overlapping genes in a microbial genome is an emerging technique for adding more reliable control mechanisms in engineered organisms for increased stability. The design of functional overlapping gene pairs is a challenging procedure, and computational design tools are used to improve the efficiency to deploy successful designs in genetically engineered systems. GENTANGLE (Gene Tuples ArraNGed in overLapping Elements) is a high-performance containerized pipeline for the computational design of two overlapping genes translated in different reading frames of the genome. This new software package can be used to design and test gene entanglements for microbial engineering projects using arbitrary sets of user-specified gene pairs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Scaling Ensembles of Data-Intensive Quantum Chemical Calculations for Millions of Molecules

Deep learning models are efficient computational tools that can accelerate the inverse design of molecules with desired functional properties by generating predictions at a fraction of the time required by traditional quantum chemical approaches. To ensure that a model maintains accuracy and transferability across broad regions of the chemical space explored during the inverse design, it must be trained on massively large volumes of simulation data. This requires running large-scale ensemble quantum chemical calculations on high-performance computing (HPC) systems for data collection. However, the efficient execution of such large ensemble calculations and the management of large volumes of output data require tools that can judiciously utilize computational resources and manage metadata overhead on the file system. Therefore, we present a high-performance, scalable, ensemble management framework for performing data-intensive quantum chemical electronic structure calculations for organic molecules. This framework provides abstractions to plug different ab initio, first principles, and first principles-based semi-empirical methods and executes them efficiently at large scale on HPC systems. It dynamically distributes tasks to resources and uses tiered storage for managing large collections of files. We employed this framework to process over ten million organic molecules and generate open-source datasets that provide UV-vis absorption spectra by running time-dependent density-functional tight-binding calculations. It is the largest database containing molecular optical spectra that were simulated with quantum chemical methods in a consistent manner.

Mehta, Kshitij↗
DOE OSTI2026

Integrated Direct Air Capture and H₂-Free CO₂ Valorization

This project advances fundamental understanding of a novel integrated direct air capture (DAC) and CO₂ conversion process that valorizes atmospheric CO₂ without external H₂. The research encompasses four critical components: (1) design of task-specific ionic liquids for efficient CO₂ capture under ambient conditions, (2) development of H₂-free tandem catalytic systems using ethane as a reductant, (3) advanced operando characterization to elucidate capture and conversion mechanisms, and (4) data science-driven predictive computation to accelerate material discovery. Over the project period, we developed five high-performance DAC sorbent systems—including CaO/superbase ionic liquid composites, Ni-MOF/Ionic Liquid (IL) hybrids, fluorinated covalent organic frameworks with ion-pair functional groups, defect-engineered UiO-66, and a validated kinetic model for humid-condition operation, achieving CO₂ capacities up to 1.86 mmol/g at 400 ppm with excellent cycling stability. For H₂-free conversion, we constructed atomically synergistic Zn–O–Cr binuclear catalytic sites that achieve 100% ethylene selectivity, ~9.6% ethane conversion, and 99% CO₂ utilization in equimolar co-conversion of ethane and CO₂. We further demonstrated downstream valorization pathways converting CO and C₂H₄ into polyketones and C₃ chemicals. These advances strengthen the scientific foundation for producing value-added materials from ambient CO₂.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1980

Development of a thermal storage module using modified anhydrous sodium hydroxide

The laboratory scale testing of a modified anhydrous NaOH latent heat storage concept for small solar thermal power systems such as total energy systems utilizing organic Rankine systems is discussed. A diagnostic test on the thermal energy storage module and an investigation of alternative heat transfer fluids and heat exchange concepts are specifically addressed. A previously developed computer simulation model is modified to predict the performance of the module in a solar total energy system environment. In addition, the computer model is expanded to investigate parametrically the incorporation of a second heat exchange inside the module which will vaporize and superheat the Rankine cycle power fluid.

Rice, R. E.↗
NASA NTRS2001

Models of Protocellular Structure, Function and Evolution

In the absence of any record of protocells, the most direct way to test our understanding, of the origin of cellular life is to construct laboratory models that capture important features of protocellular systems. Such efforts are currently underway in a collaborative project between NASA-Ames, Harvard Medical School and University of California. They are accompanied by computational studies aimed at explaining self-organization of simple molecules into ordered structures. The centerpiece of this project is a method for the in vitro evolution of protein enzymes toward arbitrary catalytic targets. A similar approach has already been developed for nucleic acids in which a small number of functional molecules are selected from a large, random population of candidates. The selected molecules are next vastly multiplied using the polymerase chain reaction.

New, Michael H.↗
NASA NTRS2001

Models of Protocellular Structure, Function and Evolution

In the absence of any record of protocells, the most direct way to test our understanding of the origin of cellular life is to construct laboratory models that capture important features of protocellular systems. Such efforts are currently underway in a collaborative project between NASA-Ames, Harvard Medical School and University of California. They are accompanied by computational studies aimed at explaining self-organization of simple molecules into ordered structures. The centerpiece of this project is a method for the in vitro evolution of protein enzymes toward arbitrary catalytic targets. A similar approach has already been developed for nucleic acids in which a small number of functional molecules are selected from a large, random population of candidates. The selected molecules are next vastly multiplied using the polymerase chain reaction. A mutagenic approach, in which the sequences of selected molecules are randomly altered, can yield further improvements in performance or alterations of specificities. Unfortunately, the catalytic potential of nucleic acids is rather limited. Proteins are more catalytically capable but cannot be directly amplified. In the new technique, this problem is circumvented by covalently linking each protein of the initial, diverse, pool to the RNA sequence that codes for it. Then, selection is performed on the proteins, but the nucleic acids are replicated. Additional information is contained in the original extended abstract.

New, Michael H.↗
NASA NTRS2015

Ocean-Atmosphere Coupled Model Simulations of Precipitation in the Central Andes

The meridional extent and complex orography of the South American continent contributes to a wide diversity of climate regimes ranging from hyper-arid deserts to tropical rainforests to sub-polar highland regions. In addition, South American meteorology and climate are also made further complicated by ENSO, a powerful coupled ocean-atmosphere phenomenon. Modelling studies in this region have typically resorted to either atmospheric mesoscale or atmosphere-ocean coupled global climate models. The latter offers full physics and high spatial resolution, but it is computationally inefficient typically lack an interactive ocean, whereas the former offers high computational efficiency and ocean-atmosphere coupling, but it lacks adequate spatial and temporal resolution to adequate resolve the complex orography and explicitly simulate precipitation. Explicit simulation of precipitation is vital in the Central Andes where rainfall rates are light (0.5-5 mm hr-1), there is strong seasonality, and most precipitation is associated with weak mesoscale-organized convection. Recent increases in both computational power and model development have led to the advent of coupled ocean-atmosphere mesoscale models for both weather and climate study applications. These modelling systems, while computationally expensive, include two-way ocean-atmosphere coupling, high resolution, and explicit simulation of precipitation. In this study, we use the Coupled Ocean-Atmosphere-Wave-Sediment Transport (COAWST), a fully-coupled mesoscale atmosphere-ocean modeling system. Previous work has shown COAWST to reasonably simulate the entire 2003-2004 wet season (Dec-Feb) as validated against both satellite and model analysis data when ECMWF interim analysis data were used for boundary conditions on a 27-9-km grid configuration (Outer grid extent: 60.4S to 17.7N and 118.6W to 17.4W).

Regional Climate Model↗
DOE OSTI2022

Accurate determination of solvation free energies of neutral organic compounds from first principles

The main goal of molecular simulation is to accurately predict experimental observables of molecular systems. Another long-standing goal is to devise models for arbitrary neutral organic molecules with little or no reliance on experimental data. While separately these goals have been met to various degrees, for an arbitrary system of molecules they have not been achieved simultaneously. For biophysical ensembles that exist at room temperature and pressure, and where the entropic contributions are on par with interaction strengths, it is the free energies that are both most important and most difficult to predict. We compute the free energies of solvation for a diverse set of neutral organic compounds using a polarizable force field fitted entirely to ab initio calculations. The mean absolute errors (MAE) of hydration, cyclohexane solvation, and corresponding partition coefficients are 0.2 kcal/mol, 0.3 kcal/mol and 0.22 log units, i.e. within chemical accuracy. The model (ARROW FF) is multipolar, polarizable, and its accompanying simulation stack includes nuclear quantum effects (NQE). The simulation tools’ computational efficiency is on a par with current state-of-the-art packages. The construction of a wide-coverage molecular modelling toolset from first principles, together with its excellent predictive ability in the liquid phase is a major advance in biomolecular simulation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1985

Identification and properties of molecular systems of potential use in solar-pumped lasers

The concepts and computational tools of theortical chemistry are used to investigate molecular properties needed in direct solar-pumped lasers. Compounds of the type RR'CXY, with R and R' organic groups, and X and Y halide atoms were identified as likely candidates because of their highly enhanced absorption coefficients over compounds with a single halide atom. The use of a combination of vibrational excitation followed by electronic excitation to enhance quantum yields at certain wavelengths is indicated. A self-consistent eikonal approximation to state-to-state transitions was tested for CH3I and is useful for other problems involving electronic energy and charge transfer. An approach to calculate potential energy surfaces and transition dipoles was developed which is based on the generation of eigenstates of the nonrelativisitc Hamiltonian followed by incorporation of the spin-orbit coupling by configuration interaction.

Micha, D. A.↗
NASA NTRS1992

Myths and realities: Defining re-engineering for a large organization

This paper describes the background and results of three studies concerning software reverse engineering, re-engineering, and reuse (R3) hosted by the Internal Revenue Service in 1991 and 1992. The situation at the Internal Revenue--aging, piecemeal computer systems and outdated technology maintained by a large staff--is familiar to many institutions, especially among management information systems. The IRS is distinctive for the sheer magnitude and diversity of its problems; the country's tax records are processed using assembly language and COBOL and spread across tape and network DBMS files. How do we proceed with replacing legacy systems? The three software re-engineering studies looked at methods, CASE tool support, and performed a prototype project using re-engineering methods and tools. During the course of these projects, we discovered critical issues broader than the mechanical definitions of methods and tool technology.

Yin, Sandra↗