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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

University of Rhode Island Regional Earth Systems Center

The primary objective of this program was to establish the URI Regional Earth System Center (“Center”) that would enhance overall societal wellbeing (health, financial, environmental) by utilizing the best scientific information and technology to achieve optimal policy decisions with maximum stakeholder commitment for energy development, coastal environmental management, water resources protection and human health protection, while accelerating regional economic growth. The Center was to serve to integrate existing URI institutional strengths in energy, coastal environmental management, water resources, and human wellbeing. This integrated research, educational and public/private sector outreach Center was to focus on local, state and regional resources. The centerpiece activity of the Center was in the development and implementation of integrated assessment models (IAMs) that both ‘downscaled’ global observations and interpolated/extrapolated regional observations for analyzing the complexity of interactions among humans and the natural climate system to further our understanding and, ultimately, to predict the future state of our regional earth system. The Center was to begin by first ‘downscaling’ existing global earth systems management tools for studying the causes of local, state and regional climate change and potential social and environmental consequences, with a focus on the regional resources identified above. The Center would ultimately need to address the full feedbacks inherent in the nonlinear earth systems by quantifying the “upscaled” impacts of those regional changes on the global earth system. Through an interacting suite of computer simulations that are informed by observations from the nation’s evolving climate observatories, the Center activities integrates climate science, technology, economics, and social policy into forecasts that will inform solutions to pressing issues in regional climate change science, ‘green economy’ investment and climate policy. These project objectives were designed as part of a 5-year program, which would have constituted the initial phase for the establishment of the Center. Almost immediately (i.e. before receiving even the first year of funding) we were informed that we would not be receiving any funding beyond the initial phase; one year. This seriously impacted our ability to deliver on our objectives and, with that, a re-scoping of the Center priorities was designed to fit the 1-year constraints on funding. It was decided that, given the Center’s emphasis on building IAMs, the best way to proceed was to first focus on one particularly important component of the IAM – a natural sciences model that would be useful for research and forecasting of the circualation/ecology/biogeochemistry of RI’s coastal waters. We have succeeded on that necessarily more limited objective, as we will describe below.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1975

A three-dimensional viscoelastic model of a strike slip fault

An analytic approximation to the Green's function for the displacements due to a strike slip point source in an elastic layer over a viscoelastic half-space is developed. This approximate Green's function is useful because it can be analytically integrated over the fault surface. Comparison with a numerical integration of the exact solution integral indicates that the approximation is quite good. The approximate Green's function is integrated analytically to obtain the displacements due to a finite rectangular strike slip fault in an elastic layer over a viscoelastic half-space. Ground displacements and angle changes from a model survey net are computed to illustrate the viscoelastic relaxation which follows a fracture in the elastic region.

Rundle, J. B.↗
NASA NTRS1978

Modification of the Douglas Neumann program to improve the efficiency of predicting component interference and high lift characteristics

The Douglas Neumann method for low-speed potential flow on arbitrary three-dimensional lifting bodies was modified by substituting the combined source and doublet surface paneling based on Green's identity for the original source panels. Numerical studies show improved accuracy and stability for thin lifting surfaces, permitting reduced panel number for high-lift devices and supercritical airfoil sections. The accuracy of flow in concave corners is improved. A method of airfoil section design for a given pressure distribution, based on Green's identity, was demonstrated. The program uses panels on the body surface with constant source strength and parabolic distribution of doublet strength, and a doublet sheet on the wake. The program is written for the CDC CYBER 175 computer. Results of calculations are presented for isolated bodies, wings, wing-body combinations, and internal flow.

Bristow, D. R.↗
NASA NTRS1978

The coupled states approximation for scattering of two diatoms

The paper presents a detailed development of the coupled-states approximation for the general case of two colliding diatomic molecules. The high-energy limit of the exact Lippman-Schwinger equation is applied, and the analysis follows the Shimoni and Kouri (1977) treatment of atom-diatom collisions where the coupled rotor angular momentum and projection replace the single diatom angular momentum and projection. Parallels to the expression for the differential scattering amplitude, the opacity function, and the nondiagonality of the T matrix are reported. Symmetrized expressions and symmetrized coupled equations are derived. The present correctly labeled coupled-states theory is tested by comparing its calculated results with other computed results for three cases: H2-H2 collisions, ortho-para H2-H2 scattering, and H2-HCl.

Heil, T. G.↗
NASA NTRS1985

Aerothermodynamic environment for a Titan probe with deployable decelerator

It is pointed out that further exploration of Titan, Saturn's largest moon, is of current interest to the scientific community, particularly from the standpoint of the organic chemical evolution of its atmosphere. For a suitable study of this Saturnian satellite, a mission involving a Titan atmospheric entry probe is to be conducted. The probe is to employ a deployable decelerator with the aim to allow scientific measurements in the haze layer. The present investigation is concerned with an assessment of the aerothermodynamic environment for the considered probe during its hypervelocity, low-Reynolds-number entry. Attention is given to the employed computational method, the Titan probe configuration, the Titan probe trajectory, the viscous-layer regime of the aerothermodynamic environment, and the incipient merged-layer regime.

Green, M. J.↗
NASA NTRS2004

Applications of Computational Methods for Dynamic Stability and Control Derivatives

Initial steps in the application o f a low-order panel method computational fluid dynamic (CFD) code to the calculation of aircraft dynamic stability and control (S&C) derivatives are documented. Several capabilities, unique to CFD but not unique to this particular demonstration, are identified and demonstrated in this paper. These unique capabilities complement conventional S&C techniques and they include the ability to: 1) perform maneuvers without the flow-kinematic restrictions and support interference commonly associated with experimental S&C facilities, 2) easily simulate advanced S&C testing techniques, 3) compute exact S&C derivatives with uncertainty propagation bounds, and 4) alter the flow physics associated with a particular testing technique from those observed in a wind or water tunnel test in order to isolate effects. Also presented are discussions about some computational issues associated with the simulation of S&C tests and selected results from numerous surface grid resolution studies performed during the course of the study.

Green, Lawrence L.↗
DOE OSTI2020

Optimization of Energy Flow through Synthetic Metabolic Modules and Regulatory Networks in a Model Photosynthetic Eukaryotic Microbe

Photosynthetic organisms have recently gained considerable attention for a role in development of renewable energy sources. Genome-enabled systems biology methods, coupled with functional and synthetic genomics, present opportunities to develop sustainable and economical applications such as fuel production within the next 10 to 15 years. However, optimization of light-driven metabolism for biomass or biofuel production will require a detailed systems biology understanding of photosynthetic processes and cellular metabolism. Genome-scale metabolic models (GEMs) are at the core of systems analysis of cellular processes and form a common organizational framework for analyses of data resulting from functional genomics experimental work and computational studies. Therefore, there is a clear demand for high quality photosynthetic model organisms and the appropriate computational tools that enable systems analysis of light-driven metabolism. Through research conducted we expanded the currently available repertoire of photosynthetic GEMs to include the commercially valuable model diatom Phaeoctylum tricornutum. Diatoms have a peculiar and distinct evolutionary footprint and represent a major eukaryotic lineage that is taxonomically and functionally distinct from green and red algae and vascular plants. Therefore, the true potential for light-driven metabolism aimed at biofuel production remains poorly understood at a systems level for a large subset of the global diversity of photosynthetic organisms. The metabolic capabilities of P. tricornutum were comparatively modeled with those from other photosynthetic groups in order to elucidate the occurrence of metabolic traits within and between phototrophs. Additionally, this research resulted in significant extension of the COnstraints Based Reconstruction and Analysis (COBRA) Toolbox to accommodate the crucial need for infrastructure required for ‘omics data integration and analysis in the context of genome-scale models. Therefore, the proposed research achieved two important goals. First, within the broad scope of photosynthetic organisms, we functionally compared and, as a result, identified cellular processes that require optimization in order to enable deployment as biofuel feedstock. Second, the proposed research resulted in development of key computational infrastructure, which can be further extended to other biological systems, that is currently lacking but necessary for multiple ‘omics data integration.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Absolutely Localized Projection-Based Embedding for Excited States

We present a quantum embedding method that allows for calculation of local excited states embedded in a Kohn–Sham density functional theory (DFT) environment. Projection-based quantum embedding methodologies provide a rigorous framework for performing DFT-in-DFT and wave function in DFT (WF-in-DFT) calculations. The use of absolute localization, where the density of each subsystem is expanded in only the basis functions associated with the atoms of that subsystem, provide improved computationally efficiency for WF-in-DFT calculations by reducing the number of orbitals in the WF calculation. In this work, we extend absolutely localized projection-based quantum embedding to study localized excited states using EOM-CCSD-in-DFT and TDDFT-in-DFT. The embedding results are highly accurate compared to the corresponding canonical EOM-CCSD and TDDFT results on the full system, with TDDFT-in-DFT frequently more accurate than canonical TDDFT. The absolute localization method is shown to eliminate the spurious low-lying excitation energies for charge-transfer states and prevent overdelocalization of excited states. Additionally, we attempt to recover the environment response caused by the electronic excitations in the high-level subsystem using different schemes and compare their accuracy. Finally, we apply this method to the calculation of the excited-state energy of green fluorescent protein and show that we systematically converge to the full system results. Here we demonstrate how this method can be useful in understanding excited states, specifically which chemical moieties polarize to the excitation. Furthermore, this work shows absolutely localized projection-based quantum embedding can treat local electronic excitations accurately and make computationally expensive WF methods applicable to systems beyond current computational limits.

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

Experimental Measurement of Out-of-Time-Ordered Correlators at Finite Temperature

Out-of-time-ordered correlators (OTOCs) are a key observable in a wide range of interconnected fields including many-body physics, quantum information science, and quantum gravity. Measuring OTOCs using near-term quantum simulators will extend our ability to explore fundamental aspects of these fields and the subtle connections between them. Here, we demonstrate an experimental method to measure OTOCs at finite temperatures and use the method to study their temperature dependence. These measurements are performed on a digital quantum computer running a simulation of the transverse field Ising model. Our flexible method, based on the creation of a thermofield double state, can be extended to other models and enables us to probe the OTOC’s temperature-dependent decay rate. Measuring this decay rate opens up the possibility of testing the fundamental temperature-dependent bounds on quantum information scrambling.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Self-consistent description of electrokinetic phenomena in particle-based simulations

A new computational method is presented for study suspensions of charged particles undergoing fluctuating hydrodynamic and electrostatic interactions. The proposed model is appropriate for polymers, proteins, and porous particles embedded in a continuum electrolyte. A self-consistent Langevin description of the particles is adopted in which hydrodynamic and electrostatic interactions are included through a Green's function formalism. An Ewald-like split is adopted in order to satisfy arbitrary boundary conditions for the Stokeslet and Poisson Green functions, thereby providing a formalism that is applicable to any geometry and that can be extended to deformable objects. The convection-diffusion equation for the continuum ions is solved simultaneously considering Nernst-Planck diffusion. In conclusion, the method can be applied to systems at equilibrium and far from equilibrium. Its applicability is demonstrated in the context of electrokinetic motion, where it is shown that the ionic clouds associated with individual particles can be severely altered by the flow and concentration, leading to intriguing cooperative effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Systems level analysis of the Chlamydomonas reinhardtii metabolic network reveals variability in evolutionary co-conservation

Metabolic networks, which are mathematical representations of organismal metabolism, are reconstructed to provide computational platforms to guide metabolic engineering experiments and explore fundamental questions on metabolism. Systems level analyses, such as interrogation of phylogenetic relationships within the network, can provide further guidance on the modification of metabolic circuitries. Chlamydomonas reinhardtii , a biofuel relevant green alga that has retained key genes with plant, animal, and protist affinities, serves as an ideal model organism to investigate the interplay between gene function and phylogenetic affinities at multiple organizational levels. Here, using detailed topological and functional analyses, coupled with transcriptomics studies on a metabolic network that we have reconstructed for C. reinhardtii , we show that network connectivity has a significant concordance with the co-conservation of genes; however, a distinction between topological and functional relationships is observable within the network. Dynamic and static modes of co-conservation were defined and observed in a subset of gene-pairs across the network topologically. In contrast, genes with predicted synthetic interactions, or genes involved in coupled reactions, show significant enrichment for both shorter and longer phylogenetic distances. Based on our results, we propose that the metabolic network of C. reinhardtii is assembled with an architecture to minimize phylogenetic profile distances topologically, while it includes an expansion of such distances for functionally interacting genes. This arrangement may increase the robustness of C. reinhardtii 's network in dealing with varied environmental challenges that the species may face. As a result, the defined evolutionary constraints within the network, which identify important pairings of genes in metabolism, may offer guidance on synthetic biology approaches to optimize the production of desirable metabolites.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2012

Technology Assessment: NREL Provides Know-How for Highly Energy-Efficient Data Centers (Fact Sheet)

NREL leads the effort to change how energy is used worldwide by helping identify and eliminate barriers to energy efficiency and clean energy technology deployment. The laboratory takes a portfolio approach that explores the full range of technology options for developing and implementing innovative energy performance solutions. The Research Support Facility (RSF) data center is a prime exampleof NREL's capabilities and expertise in energy efficiency. But, more important, its features can be replicated. NREL provides custom technical assistance and training for improved data center performance to help our customers realize cost savings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Updated Gadolinium Validation in SCALE 6.3.0 using ENDF/B-VIII.0 Data [Slides]

This presentation provides a brief recap of the ANS Summer meeting in 2018 with a discussion of the results. The presentation also provides an overview of new models and states that all new models have been checked but have not yet been added to the VALID library. It also states that the models were originally created as part of a master's thesis or summer internships. Additionally, all models have been rerun in SCALE 6.3.0 using CE ENDF/B-VIII.0 library. In conclusion, this project has facilitated a significant expansion of validation set containing gadolinium, including 13 cases previously in VALID plus 99 new cases. The completion of IPPE HST experiments confirm no clear trend as a function of concentration or spectrum. Solid absorber cases also show no clear trends and LANL HMT experiments have significant discrepancies in Gd alloy cases. While almost half of the total gadolinium-bearing cases from the ICSBEP Handbook are considered here, the presentation recognizes that there is more work to be done.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

ARPA-E Grid Optimization (GO) Competition Challenge 3

Synthetic Input Data and Team Results for the GO Competition Challenge 3 for Events 1 - 4 and the Sandbox, along with problem and format descriptions and code to validate data and solutions, are available here. Data for industry scenarios will not be made public. The Grid Optimization (GO) Competition Challenge 3 focused on the security-constrained optimal power flow (SCOPF) problem. It is part of a continuing effort begun with Challenges 1 and 2, to successfully discover, develop, and test innovative and disruptive software solutions for critical energy challenges and to overcome existing barriers. The broader goal of the of the GO Competition is to accelerate the development of transformational and disruptive methods for solving problems related to the electric power grid and to provide a transparent, fair, and comprehensive evaluation of new solution methods. Challenge 3 used multiperiod dynamic markets, including advisory models for extreme weather events, day-ahead markets, and the real-time markets with an extended look-ahead. In Event 4, whose submission window was August 31-September 4, 2023, 14 teams solved for the objective values of 669 scenarios (39 scenarios required solutions both with and without line switching being allowed). The 591 synthetic scenarios from 9 network models (3.6 GB) are available here. Ten teams were funded to participate and 7 won prizes totaling $2,400,000. The largest prize ($550,000) went to Mississippi State University. An additional $600,000 was awarded in Event 3 (6/15-16/2023). No prizes were awarded in Events 1 (1/25-27/2023) or 2 (4/13-14/2023). For more information on the competition and challenge see the "GO Competition Challenge 3 Information" resource below.

ACOPF↗
NASA NTRS1981

Simulation of three-dimensional incompressible flows with a vortex-in-cell method

A new method for the numerical simulation of three-dimensional incompressible flows is described. The vortex-in-cell (VIC) method presented traces the motion of the vortex filaments in the velocity field which these filaments create. The velocity field is not calculated directly by the Biot-Savart law of interaction but by creating a mesh-record of the vorticity field, then integrating a Poisson's equation via the fast Fourier transform to generate a mesh-record of the velocity field. The computed scales of motion are assumed to be essentially inviscid. Viscous of subgrid-scale effects are incorporated into a filtering procedure in wave vector space. Results of tracing a periodic array of single vortex rings are compared with a Green's function calculation. The agreement is very good.

Couet, B.↗
NASA NTRS1994

NASA/DOD Aerospace Knowledge Diffusion Research Project. Report 27: The technical communication practices of engineering and science students: Results of the phase 3 academic surveys

This report describes similarities and differences between undergraduate and graduate engineering science students in the context of two general aspects of the educational experience. First, we explore the extent to which students differ regarding the factors that lead to the choice of becoming an engineer or a scientist, current satisfaction with that choice, and career-related goals and objectives. Second, we look at the technical communication practices, habits, and training of engineers and science (Physics) students. The reported data were obtained from a survey of students enrolled in the College of Engineering at the University of Illinois at Urbana-Champaign, Bowling Green State University, and Texas A&M University. The survey was undertaken as part of the NASA/DOD Aerospace Knowledge Diffusion Research Project. Data are reported for the following categories: student demographics; skill importance, skill training, and skill helpfulness; collaborative writing; computer and information technology use and importance, use of electronic networks; use and importance of libraries and library services; use and importance of information sources and products; use of foreign technical reports; and foreign language (reading and speaking) skills.

Pinelli, Thomas E.↗
NASA NTRS2002

Dynamics of Quantum Adiabatic Evolution Algorithm for Number Partitioning

We have developed a general technique to study the dynamics of the quantum adiabatic evolution algorithm applied to random combinatorial optimization problems in the asymptotic limit of large problem size n. We use as an example the NP-complete Number Partitioning problem and map the algorithm dynamics to that of an auxiliary quantum spin glass system with the slowly varying Hamiltonian. We use a Green function method to obtain the adiabatic eigenstates and the minimum exitation gap, gmin = O(n2(sup -n/2)), corresponding to the exponential complexity of the algorithm for Number Partitioning. The key element of the analysis is the conditional energy distribution computed for the set of all spin configurations generated from a given (ancestor) configuration by simultaneous flipping of a fixed number of spins. For the problem in question this distribution is shown to depend on the ancestor spin configuration only via a certain parameter related to the energy of the configuration. As the result, the algorithm dynamics can be described in terms of one-dimensional quantum diffusion in the energy space. This effect provides a general limitation of a quantum adiabatic computation in random optimization problems. Analytical results are in agreement with the numerical simulation of the algorithm.

Smelyanskiy, Vadius↗
NASA NTRS2012

Lattice Thermal Conductivity from Atomistic Simulations: ZrB2 and HfB2

Ultra high temperature ceramics (UHTC) including ZrB2 and HfB2 have a number of properties that make them attractive for applications in extreme environments. One such property is their high thermal conductivity. Computational modeling of these materials will facilitate understanding of fundamental mechanisms, elucidate structure-property relationships, and ultimately accelerate the materials design cycle. Progress in computational modeling of UHTCs however has been limited in part due to the absence of suitable interatomic potentials. Recently, we developed Tersoff style parameterizations of such potentials for both ZrB2 and HfB2 appropriate for atomistic simulations. As an application, Green-Kubo molecular dynamics simulations were performed to evaluate the lattice thermal conductivity for single crystals of ZrB2 and HfB2. The atomic mass difference in these binary compounds leads to oscillations in the time correlation function of the heat current, in contrast to the more typical monotonic decay seen in monoatomic materials such as Silicon, for example. Results at room temperature and at elevated temperatures will be reported.

Lawson, John W.↗