Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Exchange interactions”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

SuperLab 2.0 Showcase: Connecting Five Labs to Tackle Grid Complexity and Unlock Unique Grid Asset Potential

SuperLab 2.0 (5-Lab Demo) is a collaborative, national-scale experiment showcasing the coordination of geographically distributed energy assets in real time. The demonstration integrates 25 physical and digital assets, spanning wind, PV, batteries, electrolyzers, DC fast chargers, microgrid controllers, building automation systems, small modular reactor (SMR), control centers, and gas turbines, across five DOE national laboratories-NLR, INL, NETL, LBNL, and SNL. These assets are unified using Energy Sciences Network (ESnet), a low-latency, high-performance U.S. Department of Energy's (DOE) network, and controlled via a centralized energy controller hosted at NLR's ARIES facility. The demonstration validates the ability to stress-test hybrid energy systems under dynamic scenarios to de-risk advanced control strategies for greater resilience and flexibility. SuperLab 2.0 (5-Lab Demo) showcased a major advancement in federated national laboratory collaboration, enabling real-time, cross-laboratory experimentation to coordinate geographically dispersed distributed energy resources (DERs) using various communication protocols and networks. SuperLab 2.0 (5-Lab Demo) built on previous demonstrations conducted between NLR-PNNL and NLR-INL connecting diverse assets including distant protection devices, a SMR simulator, and a high temperature electrolyzer (HTE). Previous demos were based on a single connection between two labs with minimal coordination challenges. The 5-Lab demo with a centralized controller, distributed testbeds across different geographical locations, and use of protocols-based communication represents a scenario closer to real-world grid operations that coordinate resources across a region to meet system needs. This experiment studied how local DER controllers interact with a centralized energy controller during normal and abnormal events to maintain reliability. The SuperLab team across the five labs implemented a notional power system model equivalent of transmission and distribution lines, represented by the data networks interconnecting the labs. Each lab continuously exchanged local parameters (such as P and Q) from its Hardware-In-Loop (CHIL) and Power Hardware-In-Loop (PHIL) assets through centralized energy controller at NLR, enabling real-time interaction and coordination across sites. By leveraging ESnet as the communication backbone, the team successfully operated the distributed assets as a unified power system, with each bus represented by a different laboratory. This setup mirrors how assets interact in real-world power systems across dispersed locations with various protocols and latencies. At each lab site, assets were operated using their own local controllers which were coordinated through an overarching operation and control layer of centralized energy controller, equivalent to how an energy management system (EMS) orchestrates assets across a regional or national grid. SuperLab's federated connectivity utilized a Digital Real-Time Simulators (DRTS)-type gateway to connect Controller Hardware-In-Loop (CHIL) and PHIL assets between labs. To enable this federated connection through ESnet, a deterministic network was established where latency variations were consistent. This consistency allowed the development of digital filters for the power system assets across CHIL and PHIL interfaces to avoid unstable and unreliable grid conditions. This report provides an overview of the cross-laboratory configuration and offers insights into interconnecting geographically distributed research assets to test them as if they were co-located. This experiment represents a step toward linking nine DOE national laboratories, enabling nation-wide simulations that can address utility-driven challenges with grid resilience, flexibility, and modernization.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS1995

NASA/DOD Aerospace Knowledge Diffusion Research Project. Paper 48: Valuing information in an interactive environment

Consideration effort has been devoted over the past 30 years to developing methods and means of assessing the value of information. Two approaches - value in exchange and value in use - dominate; however, neither approach enjoys much practical application because validation schema for decision-making is missing. The approaches fail to measure objectively the real costs of acquiring information and the real benefits that information will yield. Moreover, these approaches collectively fail to provide economic justification to build and/or continue to support an information product or service. In addition, the impact of Cyberspace adds a new dimension to the problem. A new paradigm is required to make economic sense in this revolutionary information environment. In previous work, the authors explored the various approaches to measuring the value of information and concluded that, in large measure, these methods were unworkable concepts and constructs. Instead, they proposed several axioms for valuing information. Most particularly they concluded that the 'value of information cannot be measured in the absence of a specific task, objective, or goal.' This paper builds on those axioms and describes under which circumstances information can be measured in objective and actionable terms. This paper also proposes a methodology for undertaking such measures and validating the results.

Brinberg, Herbert R.↗
DOE OSTI2023

Self-consistent implementation of locally scaled self-interaction-correction method

Recently proposed local self-interaction correction (LSIC) method is a one-electron self-interaction-correction (SIC) method that uses an iso-orbital indicator to apply the SIC at each point in space by scaling the exchange–correlation and Coulomb energy densities. The LSIC method is exact for the one-electron densities, also recovers the uniform electron gas limit of the uncorrected density functional approximation, and reduces to the well-known Perdew–Zunger SIC (PZSIC) method as a special case. This article presents the self-consistent implementation of the LSIC method using the ratio of Weizsäcker and Kohn–Sham kinetic energy densities as an iso-orbital indicator. The atomic forces as well as the forces on the Fermi-Löwdin orbitals are also implemented for the LSIC energy functional. Results show that LSIC with the simplest local spin density functional predicts atomization energies of the AE6 dataset better than some of the most widely used generalized-gradient-approximation (GGA) functional and barrier heights of the BH6 database better than some of the most widely used hybrid functionals. The LSIC method [a mean absolute error (MAE) of 0.008 Å] predicts bond lengths of a small set of molecules better than the PZSIC-LSDA (MAE 0.042 Å) and LSDA (0.011 Å). Furthermore, this work shows that accurate results can be obtained from the simplest density functional by removing the self-interaction-errors using an appropriately designed SIC method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Not all platinum surfaces are the same: Effect of the support on fundamental properties of platinum adlayer and its implications for the activity toward hydrogen evolution reaction

The adsorption of atomic hydrogen on a platinum monolayer supported on orthorhombic Mo 2 C(100) surface has been investigated, considering different hydrogen surface coverages. Calculations have been performed using density functional theory with the Perdew-Burke-Ernzerhof exchange correlation functional and a D3 Van der Waals corrections. The theoretical insight has been gained into atomic hydrogen interaction with Pt monolayer, supported on both molybdenum and well-studied tungsten carbide, and considering hydrogen surface coverage. Fundamental properties of Pt adlayer depend on the support, affecting hydrogen evolution activity of the resulting systems. At low hydrogen coverage all systems, with the exception of Pt supported on the molybdenum-terminated Mo 2 C, adsorb H comparably to a pristine Pt(111) surface and their high activity for the hydrogen evolution reaction is predicted. Additionally, at higher coverages supported Pt monolayers interact with atomic hydrogen unlike the Pt(111), suggesting that the activity of the supported and unsupported platinum toward hydrogen evolution reaction have different origins. Furthermore, the position of the supported platinum monolayers on the volcano curve is a function of the surface coverage, more so than for extended metal surfaces. Therefore, hydrogen surface coverage is a key variable to understand the catalytic potential, approaching towards an improved model for screening of electrocatalytic systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron–Sulfur Cubanes

Iron–sulfur clusters comprise an important functional motif in the catalytic centers of biological systems, capable of enabling important chemical transformations at ambient conditions. This remarkable capability derives from a notoriously complex electronic structure that is characterized by a high density of states that is sensitive to geometric changes. The spectral sensitivity to subtle geometric changes has received little attention from correlated, large active space calculations, owing partly to the exceptional computational complexity for treating these large and correlated systems accurately. Here, to provide insight into this aspect, we report the first Complete Active Space Self Consistent Field (CASSCF) calculations for different geometries of the [Fe(II/III) 4 S 4 (SMe) 4 ] -2 clusters using two complementary, correlated solvers: spin-pure Adaptive Sampling Configuration Interaction (ASCI) and Density Matrix Renormalization Group (DMRG). We find that the previously established picture of a double-exchange driven magnetic structure, with minute energy gaps (<1 mHa) between consecutive spin states, has a weak dependence on the underlying geometry. However, the spin gap between the singlet and the spin state 2S + 1 = 19, corresponding to a maximal number of Fe-d electrons being unpaired and of parallel spin, is strongly geometry dependent, changing by a factor of 3 upon slight deformations that are still within biologically relevant parameters. The CASSCF orbital optimization procedure, using active spaces as large as 86 electrons in 52 orbitals, was found to reduce this gap compared to typical mean-field orbital approaches. Our results show the need for performing large active space calculations to unveil the challenging electronic structure of these complex catalytic centers and should serve as accurate starting points for fully correlated treatments upon inclusion of dynamical correlation outside the active space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Polarizability Plays a Decisive Role in Modulating Association between Molecular Cations and Anions

Electrostatic interactions involving proteins depend on not only the ionic charges involved but also their chemical identities. Here we examine the origins of incompletely understood differences in the strength of association of different pairs of monovalent molecular ions that are relevant to protein–protein and protein–ligand interactions. Cationic analogues of the basic amino acid side chains are simulated, along with oxyanionic analogues of cation-exchange ligands and acidic amino acids. Experimentally observed association trends with respect to the cations, but not anions, are captured by a nonpolarizable model. An effective continuum correction to account for electronic polarizability can capture both trends better but at the expense of fidelity to the underlying free energy landscape for ion-pair association. Finally, a polarizable model proves decisive in capturing experimentally suggested trends with respect to both cations and anions; critically, the free energy landscape for ion-pair association is itself altered, thus altering configurational sampling.

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

PhycoCosm, a comparative algal genomics resource

Abstract Algae are a diverse, polyphyletic group of photosynthetic eukaryotes spanning nearly all eukaryotic lineages of life and collectively responsible for ∼50% of photosynthesis on Earth. Sequenced algal genomes, critical to understanding their complex biology, are growing in number and require efficient tools for analysis. PhycoCosm (https://phycocosm.jgi.doe.gov) is an algal multi-omics portal, developed by the US Department of Energy Joint Genome Institute to support analysis and distribution of algal genome sequences and other ‘omics’ data. PhycoCosm provides integration of genome sequence and annotation for >100 algal genomes with available multi-omics data and interactive web-based tools to enable algal research in bioenergy and the environment, encouraging community engagement and data exchange, and fostering new sequencing projects that will further these research goals.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Plausible constraints and inflationary production for dark photons

Generic constraints on dark photons are generally presented assuming they have Stueckelberg masses. These constraints are strengthened if instead the mass is due to the Higgs mechanism and the dark Higgs is light. First, we show that under reasonable assumptions on the origin of kinetic mixing 𝜀 and perturbativity, the strengthened constraints on 𝜀 cannot be arbitrarily relaxed by making the Higgs heavy. Second, we demonstrate a simple mechanism for generating dark photon dark matter after inflation, where fluctuations of a dark Higgs by stochastic misalignment can produce stable dark photons through ℎ →𝐴′⁢𝐴′ decay. Third, we point out new lower bounds on 𝜀 in the case where the dark photon mediates thermal freeze-out of light dark matter by 𝑠-channel exchange, taking account of generic expectations for the size of 𝜀, and astrophysical upper bounds on the self-interaction cross section.

inflation↗
DOE OSTI2025

Energy Exchange in Dynamic DNA-Metal Hybrid Materials (Final Technical Report)

This report details research results from the 1 year renewal of DE-SC0017270, Energy Exchange in Dynamic DNA-Metal Hybrid Materials, including the primary findings associated with this research. This work investigated interactions between dynamic DNA origami energy harvesting materials and inorganic materials responsive to electromagnetic fields with two primary areas of inquiry: cyclic energy conversion and mechanical energy storage and transfer. This work resulted in 5 publications, including 1 in revision, and 1 issued patent.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Bilocal Field Theory for Composite Scalar Bosons

We give a bilocal field theory description of a composite scalar with an extended binding potential that reduces to the Nambu–Jona-Lasinio (NJL) model in the pointlike limit. This provides a description of the internal dynamics of the bound state and features a static internal wave function, $\phi(\vec{r})$, in the center-of-mass frame that satisfies a Schrödinger–Klein–Gordon equation with eigenvalues m 2 . We analyze the “coloron” model (single perturbative massive gluon exchange) which yields a UV completion of the NJL model. This has a BCS-like enhancement of its interaction, ∝N c the number of colors, and is classically critical with g critical remarkably close to the NJL quantum critical coupling. Negative eigenvalues for m 2 lead to spontaneous symmetry breaking, and the Yukawa coupling of the bound state to constituent fermions is emergent.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1999

High-Resolution Spectroscopy of Mars: Recent Results and Implications for Atmospheric Evolution

It is believed that Earth, Venus, and Mars were formed by the same rocky and icy planetesimals, which resembled meteorites and comets in their composition, respectively. These planets are thus expected to have initially had the same chemical and isotope composition. Scaling the mass of the terrestrial ocean by the planetary mass ratio, the expected initial H2O abundance on Mars is a layer of about 1 km thick. Scaling the abundance of CO2 on Venus, the expected initial CO2 abundance on Mars is 15 bars. Evidently, significant parts of the initial H2O and CO2 abundances have been lost. Intense meteorite impact erosion and hydrodynamic escape of hydrogen (which could drag to escape more heavy species) were dominant loss processes in the first 0.8 Byr. Later, atmospheric sputtering by O+ ions resulted in the dissociation of CO2 and massive losses of O, C, and H. Formation of carbonates also reduced CO2 to its present abundance which currently exists in the atmosphere, on the polar caps, and is absorbed by regolith. Water loss is currently due to thermal escape of H and nonthermal escape of O, both formed by photodissociation of H2O. All loss processes resulted in fractionation of the H, O, and C isotopes. Therefore, the current isotope ratios in H2O and CO2 are clues to the history of volatiles on Mars. There are three tools to study H2O and CO2 isotopes in the martian atmosphere: (i) mass spectrometry from landing probes, (ii) analyses of Mars' gases trapped in the SNC meteorites which were ejected from Mars, and (iii) high-resolution spectroscopy of the H2O andCO2 bands. Method (i) is the best but is the most expensive. Mass spectrometers to be used should be designed for high-precision isotope measurements. Method (ii) makes it possible to reach an uncertainty +/- 0.1%. However, the obtained results are affected by some uncontrolled interactions: isotope fractionations of (1) trapped gases and (2) those released in pyrolysis, (3) contribution of the impactor, isotope exchanges (4) in the terrestrial environment and (5) with the host rock during pyrolysis. Therefore, the spectroscopic data are of great interest, though their formal accuracy is lower. High-resolution spectroscopy is also a tool to study the current atmosphere of Mars by mapping of some photochemically important species and searching for some minor constituents and their variations. Additional information is contained in the original extended abstract.

Krasnopolsky, V. A.↗
NASA NTRS2008

Laser Sounder for Measuring Atmospheric CO2 Concentrations: Progress Toward Ascends

The next generation of space-based, active remote sensing instruments for measurement of tropospheric CO2 promises a capability to quantify global carbon sources and sinks at regional scales. Active (laser) methods will extend CO2 measurement coverage in time, space, and perhaps precision such that the underlying mechanisms for carbon exchange at the surface can be understood with .sufficient detail to confidently project the future of carbon-climate interaction and the influence of remediative policy actions. The recent Decadal Survey for Earth Science by the US National Research Council has recommended such a mission called the Active Sensing of CO2 Emissions over Nights, Days, and Seasons (ASCENDS) for launch in 2013-2016. We have been developing a laser technique for measurement of tropospheric CO2 for a number of years. Our immediate goal is to develop and demonstrate the method and instrument technology that will permit measurements of the CO2 column abundance over a horizontal path and from aircraft at the few-ppmv level. Our longer-term goal is to demonstrate the required capabilities of the technique, develop a space mission approach, and design the instrument for an ASCENDS-type mission. Our approach is to use a dual channel laser absorption spectrometer (i.e., differential absorption in altimeter mode), which continuously measures from a near-polar circular orbit. We use several co-aligned tunable fiber laser transmitters allowing simultaneous measurement of the absorption from a CO2 line in the 1570 nm band, O2 extinction in the oxygen A-band (near 765 nm), and aerosol backscatter in the same measurement path. We measure the energy of the laser echoes at nadir reflected from land and water surfaces, day and night. The lasers have spectral widths much narrower than the gas absorption lines and are turned on and off the selected CO2 and O2 lines at kHz rates. The gas extinction and column densities for the CO2 and O2 gases are estimated from the ratio of the on and off-line singnals via the DIAL technique. We used pulsed laser signals, photon counting detectors, and time gating to isolate the laser returns from the surface, and to reject photons scattered from thin clouds and aerosols. High signal-to-noise ratios are required and the CO2 estimates can be sensitive to small drifts or other errors in the instrument, so the absorption estimates need to be quite stable for hours. We have constructed a breadboard version of the CO2 sensor that uses a low power fiber laser and a 20 cm diameter telescope. We have used it to make measurements of CO2 absorption in the laboratory and over 200-m to 2-km long open horizontal paths. These have been done in several sessions extending over multiple days, which allows us to assess the measurement stability and to compare absorption variations to readings from an external in situ CO2 sensor. We have also calculated characteristics of the technique for space including its expected measurement performance for different modulation types, and have performed an initial space mission accommodation study. We sill describe these results in the presentation.

Abshire, J. B.↗
NASA NTRS2009

High Efficiency Nuclear Power Plants using Liquid Fluoride Thorium Reactor Technology

An overall system analysis approach is used to propose potential conceptual designs of advanced terrestrial nuclear power plants based on Oak Ridge National Laboratory (ORNL) Molten Salt Reactor (MSR) experience and utilizing Closed Cycle Gas Turbine (CCGT) thermal-to-electric energy conversion technology. In particular conceptual designs for an advanced 1 GWe power plant with turbine reheat and compressor intercooling at a 950 K turbine inlet temperature (TIT), as well as near term 100 MWe demonstration plants with TITS of 950 K and 1200 K are presented. Power plant performance data were obtained for TITS ranging from 650 to 1300 K by use of a Closed Brayton Cycle (CBC) systems code which considered the interaction between major sub-systems, including the Liquid Fluoride Thorium Reactor (LFTR), heat source and heat sink heat exchangers, turbo -generator machinery, and an electric power generation and transmission system. Optional off-shore submarine installation of the power plant is a major consideration.

Juhasz, Albert J.↗
NASA NTRS2009

High Efficiency Nuclear Power Plants Using Liquid Fluoride Thorium Reactor Technology

An overall system analysis approach is used to propose potential conceptual designs of advanced terrestrial nuclear power plants based on Oak Ridge National Laboratory (ORNL) Molten Salt Reactor (MSR) experience and utilizing Closed Cycle Gas Turbine (CCGT) thermal-to-electric energy conversion technology. In particular conceptual designs for an advanced 1 GWe power plant with turbine reheat and compressor intercooling at a 950 K turbine inlet temperature (TIT), as well as near term 100 MWe demonstration plants with TITs of 950 and 1200 K are presented. Power plant performance data were obtained for TITs ranging from 650 to 1300 K by use of a Closed Brayton Cycle (CBC) systems code which considered the interaction between major sub-systems, including the Liquid Fluoride Thorium Reactor (LFTR), heat source and heat sink heat exchangers, turbo-generator machinery, and an electric power generation and transmission system. Optional off-shore submarine installation of the power plant is a major consideration.

Juhasz, Albert J.↗
NASA NTRS2009

TASS Model Application for Testing the TDWAP Model

One of the operational modes of the Terminal Area Simulation System (TASS) model simulates the three-dimensional interaction of wake vortices within turbulent domains in the presence of thermal stratification. The model allows the investigation of turbulence and stratification on vortex transport and decay. The model simulations for this work all assumed fully-periodic boundary conditions to remove the effects from any surface interaction. During the Base Period of this contract, NWRA completed generation of these datasets but only presented analysis for the neutral stratification runs of that set (Task 3.4.1). Phase 1 work began with the analysis of the remaining stratification datasets, and in the analysis we discovered discrepancies with the vortex time to link predictions. This finding necessitated investigating the source of the anomaly, and we found a problem with the background turbulence. Using the most up to date version TASS with some important defect fixes, we regenerated a larger turbulence domain, and verified the vortex time to link with a few cases before proceeding to regenerate the entire 25 case set (Task 3.4.2). The effort of Phase 2 (Task 3.4.3) concentrated on analysis of several scenarios investigating the effects of closely spaced aircraft. The objective was to quantify the minimum aircraft separations necessary to avoid vortex interactions between neighboring aircraft. The results consist of spreadsheets of wake data and presentation figures prepared for NASA technical exchanges. For these formation cases, NASA carried out the actual TASS simulations and NWRA performed the analysis of the results by making animations, line plots, and other presentation figures. This report contains the description of the work performed during this final phase of the contract, the analysis procedures adopted, and sample plots of the results from the analysis performed.

Switzer, George F.↗
NASA NTRS2018

ATC Tower and TRACON Training

This training material was created to train ATCT and TRACON controllers on the ATD-2 system. It includes an overview of the ATD-2 STBO Client. It discusses data exchange and integration, APREQ procedures, the web-basd DASH and the What-If system. It concludes with interactive exercises on all topics of the training course.

Stevens, Lindsay K.↗
NASA NTRS2016

Wide Field-of-View Soft X-Ray Imaging for Solar Wind-Magnetosphere Interactions

Soft X-ray imagers can be used to study the mesoscale and macroscale density structures that occur whenever and wherever the solar wind encounters neutral atoms at comets, the Moon, and both magnetized and unmagnetized planets. Charge exchange between high charge state solar wind ions and exospheric neutrals results in the isotropic emission of soft X-ray photons with energies from 0.1 to 2.0 keV. At Earth, this process occurs primarily within the magnetosheath and cusps. Through providing a global view, wide field-of-view imaging can determine the significance of the various proposed solar wind-magnetosphere interaction mechanisms by evaluating their global extent and occurrence patterns. A summary of wide field-of-view (several to tens of degrees) soft X-ray imaging is provided including slumped micropore microchannel reflectors, simulated images, and recent flight results.

xray↗
DOE OSTI2024

Linkages Between Mineral Element Composition of Soils and Sediments With Hyporheic Zone Dissolved Organic Matter Chemistry Across the Contiguous United States

The hyporheic zone is a hotspot for biogeochemical cycling where interactions with mineral metals preserve the release and biodegradation of organic matter (OM). A small fraction of OM can still be exchanged between localized sediments and the overlying water column, and recent evidence suggests there exists a longitudinal structuring in sediment dissolved OM (DOM) chemistry across the continental United States (CONUS). In this study, we tested a hypothesis that water extractable sediment DOM chemistry could be explained by sediment metal contents and integrative watershed scale features at the CONUS scale. Crowdsourced samples were characterized for high resolution mass spectrometry and coupled with sediment metals determined via x-ray fluorescence as well as with land cover and soil elemental information obtained from national databases. Our results highlight weak relationships between DOM chemistry and elemental composition at the CONUS scale indicating limited transferability of organo-metal linkages into multi-scale hydrobiogeochemical models.

58 GEOSCIENCES↗