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.

SourceResearch connectionFrom yearThrough year

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

At least 1,513 records · Page 84

All sources NASA NTRS DOE OSTI

DOE OSTI2025

Performance of Diffusion Monte Carlo Calculations for Predicting the Relative Energies of Quinoidal and Nonquinoidal Species

Coupled cluster singles and doubles with perturbative triples [CCSD(T)] and single determinant fixed-node diffusion Monte Carlo (SD-DMC) have emerged as two of the most useful methods for providing benchmark reaction and interaction energies of chemical systems without strong static correlation. The errors in DMC energies are dominated by an inexact description of the nodal surfaces for electron exchange. One of the main approaches to addressing the fixed-node error is to use multideterminant (MD) trial wave functions. We consider here the energy differences between pairs of related molecules with aromatic and quinoidal structures as well as between quinoidal isomers. Quinoidal systems tend to have some diradical character, leading one to anticipate that SD-DMC calculations may face challenges in accurately describing their energetics. The MD trial wave functions were generated from the complete active space calculations. A comparison is made with the predictions of well-converged CCSD(T) calculations.

basis sets↗

DOE OSTI2022

Metal-hydrogen-pi-bonded organic frameworks

We report the synthesis and characterization of a new series of permanently porous, three-dimensional metal–organic frameworks (MOFs), M-HAF-2 (M = Fe, Ga, or In), constructed from tetratopic, hydroxamate-based, chelating linkers. Here, the structure of M-HAF-2 was determined by three-dimensional electron diffraction (3D ED), revealing a unique interpenetrated hcb-a net topology. This unusual topology is enabled by the presence of free hydroxamic acid groups, which lead to the formation of a diverse network of cooperative interactions comprising metal–hydroxamate coordination interactions at single metal nodes, staggered π–π interactions between linkers, and H-bonding interactions between metal-coordinated and free hydroxamate groups. Such extensive, multimodal interconnectivity is reminiscent of the complex, noncovalent interaction networks of proteins and endows M-HAF-2 frameworks with high thermal and chemical stability and allows them to readily undergo postsynthetic metal ion exchange (PSE) between trivalent metal ions. We demonstrate that M-HAF-2 can serve as versatile porous materials for ionic separations, aided by one-dimensional channels lined by continuously π-stacked aromatic groups and H-bonding hydroxamate functionalities. As an addition to the small group of hydroxamic acid-based MOFs, M-HAF-2 represents a structural merger between MOFs and hydrogen-bonded organic frameworks (HOFs) and illustrates the utility of non-canonical metal-coordinating functionalities in the discovery of new bonding and topological patterns in reticular materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Charge transport and antiferromagnetic ordering in nitroxide radical crystals

Nonconjugated radical polymers and small molecules are employed as functional materials in organic electronic devices. Furthermore, the unpaired electrons on these materials have permanent magnetic moments, making these materials promising candidates for organic magnets. Through molecular design, strong antiferromagnetic and ferromagnetic ordering have been achieved in conjugated materials. However, the magnetic properties of nonconjugated radical polymers have only shown weak magnetic interactions among the open-shell sites due to the large mean separation between radicals in typical materials. Here, we have designed, synthesized, and crystalized two open-shell molecules that used molecular engineering to control the assembly of the open-shell sites into a strong antiferromagnetically ordered network. The strong antiferromagnetic interaction is evidenced by a high paramagnetic-to-antiferromagnetic transition temperature of ~40 K. This high transition temperature was a result of a high spin exchange coupling constant J of about –20 cm –1 , which was suggested by both experimental and computed coupling parameters given by the energy difference between high-spin and low-spin broken-symmetry structures. In addition, a single-crystal electrical conductivity of ~10 –3 S m –1 was achieved, which indicated the potential of this material in electronic applications. As a result, this work provides an insight into a design strategy for radical-based electronic and magnetic materials through proper molecular structure modifications.

36 MATERIALS SCIENCE↗

NASA NTRS1976

Slow ions in plasma wind tunnels

One of the limitations of simulation experiments for the study of interaction between a satellite and its space environment is the background of slow ions in the plasma chamber. These ions appear to be created by charge exchange between the beam ions and residual neutral gas and may affect measurements of the current and potential in the wake. Results are presented for a plasma wind tunnel experiment to study the effect of slow ions on both the ion and electron current distribution and the electron temperature in the wake of a body in a streaming plasma. It is shown that the effect of slow ions for beam ion density not exceeding 3 is not significant for measurements of ion current variations in the wake zone. This is not the case when studies are aimed at the quantitative examination of electron current and temperature variations in the near wake zone. In these instances, the measurements of electron properties in the wake should be done at very low system pressures or over a range of system pressures in order to ascertain the influence of slow ions.

Oran, W. A.↗

NASA NTRS2000

A Spacebased Ocean Surface Exchange Data Analysis System

Emerging technologies have provided unprecedented opportunities to transform information into knowledge and disseminate them in a much faster, cheaper, and userfriendly mode. We have set up a system to produce and disseminate high level (gridded) ocean surface wind data from the NASA Scatterometer and European Remote Sensing missions. The data system is being expanded to produce real-time gridded ocean surface winds from an improved sensor SeaWinds on the Quikscat Mission. The wind field will be combined with hydrologic parameters from the Tropical Rain Measuring Mission to monitor evolving weather systems and natural hazard in real time. It will form the basis for spacebased Ocean Surface Exchange Data Analysis System (SOSEDAS) which will include the production of ocean surface momentum, heat, and water fluxes needed for interdisciplinary studies of ocean-atmosphere interaction. Various commercial or non-commercial software tools have been compared and selected in terms of their ability in database management, remote data accessing, graphical interface, data quality, storage needs and transfer speed, etc. Issues regarding system security and user authentication, distributed data archiving and accessing, strategy to compress large-volume geophysical and satellite data/image. and increasing transferring speed are being addressed. A simple and easy way to access information and derive knowledge from spacebased data of multiple missions is being provided. The evolving 'knowledge system' will provide relevant infrastructure to address Earth System Science, make inroads in educating an informed populace, and illuminate decision and policy making.

Tang, Wenqing↗

NASA NTRS2002

Method for distributed object communications based on dynamically acquired and assembled software components

A method for acquiring and assembling software components at execution time into a client program, where the components may be acquired from remote networked servers is disclosed. The acquired components are assembled according to knowledge represented within one or more acquired mediating components. A mediating component implements knowledge of an object model. A mediating component uses its implemented object model knowledge, acquired component class information and polymorphism to assemble components into an interacting program at execution time. The interactions or abstract relationships between components in the object model may be implemented by the mediating component as direct invocations or indirect events or software bus exchanges. The acquired components may establish communications with remote servers. The acquired components may also present a user interface representing data to be exchanged with the remote servers. The mediating components may be assembled into layers, allowing arbitrarily complex programs to be constructed at execution time.

Sundermier, Amy↗

NASA NTRS2010

MCCx C3I Control Center Interface Emulator

This slide presentation reviews the project to develop and demonstrate alternate Information Technologies and systems for new Mission Control Centers that will reduce the cost of facility development, maintenance and operational costs and will enable more efficient cost and effective operations concepts for ground support operations. The development of a emulator for the Control Center capability will enable the facilities to conduct the simulation requiring interactivity with the Control Center when it is off line or unavailable, and it will support testing of C3I interfaces for both command and telemetry data exchange messages (DEMs).

Mireles, James R.↗

NASA NTRS2018

Removal of Carbon Dioxide from Gas Mixtures Using Ion-Exchanged Silicoaluminophosphates

Na.sup.+-SAPO-34 sorbents were ion-exchanged with several individual metal cations for CO.sub.2 absorption at different temperatures (273-348 K) and pressures (<1 atm). In general, the overall adsorption performance of the exchanged materials increased as follows: Ce.sup.3+<Ti.sup.3+<Mg.sup.2+<Ca.sup.2+<Ag.sup.+<Na.sup.+&- lt;Sr.sup.2+. The strontium exchanged materials excelled at low-pressure ranges, exhibiting very sharp isotherms slopes at all temperatures. The Sr.sup.2+ species were responsible for the surface strong interaction and the cations were occupying exposed sites (SII') in the materials Chabazite cages. All the sorbent materials exhibited higher affinity for CO.sub.2 over the other gases tested (i.e., CH.sub.4, H.sub.2, N.sub.2 and O.sub.2) due to strong ion-quadrupole interactions. Sr.sup.2+-SAPO-34 sorbents are by far the best option for CO.sub.2 removal from CH.sub.4 mixtures, especially at low concentrations.

Hernandez-Maldonado, Arturo J↗

DOE OSTI2021

Visualizing delocalized correlated electronic states in twisted double bilayer graphene

Abstract The discovery of interaction-driven insulating and superconducting phases in moiré van der Waals heterostructures has sparked considerable interest in understanding the novel correlated physics of these systems. While a significant number of studies have focused on twisted bilayer graphene, correlated insulating states and a superconductivity-like transition up to 12 K have been reported in recent transport measurements of twisted double bilayer graphene. Here we present a scanning tunneling microscopy and spectroscopy study of gate-tunable twisted double bilayer graphene devices. We observe splitting of the van Hove singularity peak by ~20 meV at half-filling of the conduction flat band, with a corresponding reduction of the local density of states at the Fermi level. By mapping the tunneling differential conductance we show that this correlated system exhibits energetically split states that are spatially delocalized throughout the different regions in the moiré unit cell, inconsistent with order originating solely from onsite Coulomb repulsion within strongly-localized orbitals. We have performed self-consistent Hartree-Fock calculations that suggest exchange-driven spontaneous symmetry breaking in the degenerate conduction flat band is the origin of the observed correlated state. Our results provide new insight into the nature of electron-electron interactions in twisted double bilayer graphene and related moiré systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1976

Ring current loss mechanisms and composition as inferred from equatorial pitch angle distributions observed during a storm recovery phase

Explorer 45 measurements of pitch angle distributions (PAD's) of ring current ions were examined for evidence of charge exchange or pitch-angle diffusion as loss mechanisms for the ring current during a storm recovery phase. The observed rounding of the PAD's above a minimum parallel energy is seen as resulting from pitch angle diffusion driven by resonant interactions with ion cyclotron waves. Calculations of growth rates using observed ion fluxes and PAD's have shown that ion cyclotron waves can be significantly amplified by the ring current plasma. However, wave growth off the equator must be taken into account in order to understand the time evolution of the observed PAD's. Isotropic distributions at lower energies remain isotropic at L-values between 3 and 4 despite the presence of charge exchange losses. An explanation for this apparent inconsistency may be that ring current is dominated by some ion species other than protons during recovery phase.

Lyons, L. R.↗

DOE OSTI2020

Responses of tundra plant community carbon flux to experimental warming, dominant species removal and elevation

1. Rising temperatures can influence ecosystem processes both directly and indirectly, through effects on plant species and communities. An improved understanding of direct versus indirect effects of warming on ecosystem processes is needed for robust predictions of the impacts of climate change on terrestrial ecosystem carbon (C) dynamics. 2. To explore potential direct and indirect effects of warming on C dynamics in arctic tundra heath, we established a warming (open top chambers) and dominant plant species (Empetrum hermaphroditum Hagerup) removal experiment at a high and low elevation site. We measured the individual and interactive effects of warming, dominant species removal and elevation on plant species cover, the normalized difference vegetation index (NDVI), leaf area index (LAI), temperature, soil moisture and instantaneous net ecosystem CO 2 exchange. 3. We hypothesized that ecosystems would be stronger CO 2 sinks at the low elevation site, and that warming and species removal would weaken the CO 2 sink because warming should increase ecosystem respiration (ER) and species removal should reduce gross primary productivity (GPP). Furthermore, we hypothesized that warming and species removal would have the greatest impact on processes at the high elevation where site temperature should be most limiting and dominant species may buffer the overall community to environmental stress more compared to the low elevation site where plants are more likely to compete with the dominant species. 4. The instantaneous CO 2 flux, which reflected a weak CO 2 sink, was similar at both elevations. Neither experimental warming nor dominant species removal significantly changed GPP or instantaneous net ecosystem CO 2 exchange even though species removal significantly reduced ER, NDVI and LAI. 5. Our results show that even the loss of dominant plant species may not result in significant landscape-scale responses of net ecosystem CO 2 exchange to warming. They also show that NDVI and LAI may be limited in their ability to predict changes in GPP in these tundra heaths systems. Our study highlights the need for more detailed vegetation analyses and ground-truthed measurements in order to accurately predict direct and indirect impacts of climatic change on ecosystem C dynamics.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Role of a Multivalent Ion–Solvent Interaction on Restricted Mg 2+ Diffusion in Dimethoxyethane Electrolytes

The diffusion behavior of Mg 2+ in electrolytes is not as readily accessible as that from Li + or Na + utilizing PFG NMR, due to the low sensitivity, poor resolution, and rapid relaxation encountered when attempting 25 Mg NMR. In MgTFSI 2 /DME solutions, “bound” DME (coordinating to Mg 2+ ) and “free” DME (bulk) are distinguishable from 1 H NMR. With the exchange rates between them obtained from 2D 1 H EXSY NMR, we can extract the self-diffusivities of free DME and bound DME (which are equal to that of Mg 2+ ) before the exchange occurs using PFG diffusion NMR measurements coupled with analytical formulas describing diffusion under two-site exchange. Further, the high activation enthalpy for exhange (65–70 kJ/mol) can be explained by the structural change of bound DME as evidenced by its reduced C–H bond length. Comparison of the diffusion behaviors of Mg 2+ , TFSI – , DME, and Li + reveals a relative restriction to Mg 2+ diffusion that is caused by the long-range interaction between Mg 2+ and solvent molecules, especially those with suppressed motions at high concentrations and low temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Designing Magnetism in High Entropy Oxides

Abstract In magnetic systems, spin and exchange disorder can provide access to quantum criticality, frustration, and spin dynamics, but broad tunability of these responses and a deeper understanding of strong limit disorder are lacking. Here, it is demonstrated that high entropy oxides present a previously unexplored route to designing materials in which the presence of strong local compositional disorder may be exploited to generate tunable magnetic behaviors—from macroscopically ordered states to frustration‐driven dynamic spin interactions. Single‐crystal La(Cr 0.2 Mn 0.2 Fe 0.2 Co 0.2 Ni 0.2 )O 3 films are used as a model system hosting a magnetic sublattice with a high degree of microstate disorder in the form of site‐to‐site spin and exchange type inhomogeneity. A classical Heisenberg model simplified to represent the highest probability microstates well describes how compositionally disordered systems can paradoxically host magnetic uniformity and demonstrates a path toward continuous control over ordering types and critical temperatures. Model‐predicted materials are synthesized and found to possess an incipient quantum critical point when magnetic ordering types are designed to be in direct competition, this leads to highly controllable exchange bias behaviors previously accessible only in intentionally designed bilayer heterojunctions.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

Simulating Secure Data Exchange and Storage for Urban Air Mobility Environments

Urban Air Mobility (UAM) defines an environment for managing operations of vertical takeoff and landing (VTOL) and short takeoff and landing (STOL) vehicles in an urban environment. Within a UAM environment, UAM operators manage fleets of vehicles, relying on Providers of Services for UAM (PSUs) for managing flights in a region of airspace. Flight plan deconfliction is primarily performed by the Discovery and Synchronization Service (DSS), and the Federal Aviation Administration (FAA) maintains control over the UAM space via the FAA-Industry Exchange Protocol (FIDXP). UAM is a federated environment with many different entities owning and operating vehicles, PSUs, and other services. These entities often need to interoperate or access data generated by other organizations. This paper demonstrates the feasibility of using blockchain to facilitate a secure data exchange and storage for this flight information in a UAM environment. In particular, this paper is focused on flight plans and telemetry data. A blockchain network was developed with a set of smart contracts for managing relevant flight data. Hyperledger Fabric was chosen as it is performent, scalable, and allows organizations to reuse existing public key infrastructure (PKI) for identity management. A set of simulated UAM services were also developed. These services propose flight plans and negotiate with other UAM services for airspace access. All interactions between UAM services, as well as vehicle telemetry data, is recorded onto the blockchain. Vehicle telemetry data is generated by a vehicle flight simulation service. This paper successfully demonstrates the feasibility of using blockchain as a secure data exchange and storage mechanism in a UAM environment.

UAM↗

DOE OSTI2022

Soil organic carbon accrual due to more efficient microbial utilization of plant inputs at greater long-term soil moisture

High long-term soil moisture may either stimulate or inhibit soil organic carbon (SOC) losses through changes to mineral and chemical composition, and resultant organo-mineral interactions. Yet, the trade-off between mineralization and accrual of SOC under long-term variation in unsaturated soil moisture remains uncertain. We tested the underexplored relationships between long-term soil moisture and organo-mineral chemical composition and its implications for SOC persistence in an experimental field in New York, USA, with differences in long-term mean soil volumetric water content (0–0.15 m depth) ranging from 0.40 to 0.63 (v/v) during the growing season. Long-term soil moisture across 20 subplots on four fallow plots were positively correlated with SOC (R 2 = 0.23; P = 0.019, n = 20), mineral-associated organic matter (MAOM) content (g fraction/g soil) (R 2 = 0.44; P = 0.001; n = 20) and occluded particulate organic matter (oPOM) content (R 2 = 0.18; P = 0.033; n = 20). Higher long-term soil moisture was associated with a decrease in the relative content of sodium pyrophosphate extractable Fe (R 2 = 0.33; P < 0.005; n = 20), an increase in sodium dithionite extractable Fe (R 2 = 0.44; P < 0.001; n = 20), and an increase in SOC retention by non-crystalline Al pools (R 2 = 0.51; P = 0.0002 for sodium pyrophosphate extracts, R 2 = 0.41; P = 0.0014 for hydroxylamine hydrochloride extracts; n = 20 for both). Increasing long-term soil moisture was associated with a four-fold increase in microbial biomass C (per unit SOC) and lower metabolic quotient (R 2 = 0.56, P < 0.001). MAOM fractions of high-moisture soils had lower C:N (from C:N 9.5 to 9.0, R 2 = 0.27, P = 0.011, n = 20). Consistent with decreasing C:N, increasing decomposition with increasing moisture was reflected by a 15% and 10% greater proportion of oxidized carboxylic-C to aromatic-C and O-alkyl C, respectively, as measured with 13 C NMR, and a more pronounced FTIR signature of N-containing proteinaceous compounds in high-moisture MAOM fractions, indicative of microbial metabolites and transformation products. A partial least squares regression showed that SOC content increased with greater long-term moisture (P = 0.019), pyrophosphate-extractable Al (P = 0.0001), and exchangeable Ca (P = 0.013). Here our results show that higher long-term soil moisture resulted in SOC accrual by enhancing conversion of plant inputs into microbial biomass that interacts with reactive minerals.

58 GEOSCIENCES↗

NASA NTRS1973

Electric propulsion interactive effects with spacecraft science payloads.

Interactive effects between electric thruster units and a Solar Electric Pioneer (SEP) spacecraft science payload are investigated. Studied effects include magnetic contamination (steady state), electric contamination (steady state and time varying) and particle contamination of regions in and around the spacecraft. Conducted electromagnetic interference is measured for thrusters powered with prototype power processing units and radio frequency interference effects between the thruster and the omnidirectional low gain antenna are determined. Material deposition and transport of thruster propellant ions and atoms and charge exchange metal ions and atoms are also experimentally determined. Large scale environmental effects between the plasma thrust beam and the particles and fields in interplanetary space are discussed. Contaminant reduction techniques are proposed, and both laboratory and in-space interactive effects tests are suggested.

Sellen, J. M., Jr.↗

DOE OSTI2023

Magnetism and charge density wave order in kagome FeGe

Electron correlations often lead to emergent orders in quantum materials, and one example is the kagome lattice materials where topological states exist in the presence of strong correlations between electrons. This arises from the features of the electronic band structure that are associated with the kagome lattice geometry: flat bands induced by destructive interference of the electronic wavefunctions, topological Dirac crossings, and a pair of van Hove singularities. Various correlated electronic phases have been discovered in kagome lattice materials, including magnetism, charge density waves, nematicity, and superconductivity. Recently, a charge-density wave was discovered in the magnetic kagome FeGe, providing a platform for understanding the interplay between charge order and magnetism in kagome materials. Here, we observe all three electronic signatures of the kagome lattice in FeGe using angle-resolved photoemission spectroscopy. The presence of van Hove singularities near the Fermi level is driven by the underlying magnetic exchange splitting. Furthermore, we show spectral evidence for the charge-density wave as gaps near the Fermi level. Furthermore, our observations point to the magnetic interaction-driven band modification resulting in the formation of the charge-density wave, and indicate an intertwined connection between the emergent magnetism and charge order in this moderately-correlated kagome metal.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Chromophore carbonyl twisting in fluorescent biosensors encodes direct readout of protein conformations with multicolor switching

Fluorescent labeling of proteins is a powerful tool for probing structure-function relationships with many biosensing applications. Structure-based rules for systematically designing fluorescent biosensors require understanding ligand-mediated fluorescent response mechanisms which can be challenging to establish. We installed thiol-reactive derivatives of the naphthalene-based fluorophore Prodan into bacterial periplasmic glucose-binding proteins. Glucose binding elicited paired color exchanges in the excited and ground states of these conjugates. X-ray structures and mutagenesis studies established that glucose-mediated color switching arises from steric interactions that couple protein conformational changes to twisting of the Prodan carbonyl relative to its naphthalene plane. Mutations of residues contacting the carbonyl can optimize color switching by altering fluorophore conformational equilibria in the apo and glucose-bound proteins. A commonly accepted view is that Prodan derivatives report on protein conformations via solvatochromic effects due to changes in the dielectric of their local environment. Here we show that instead Prodan carbonyl twisting controls color switching. These insights enable structure-based biosensor design by coupling ligand-mediated protein conformational changes to internal chromophore twists through specific steric interactions between fluorophore and protein.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗