Results for “potential energy surface” — Page 72

NASA NTRSDate not supplied

An Analysis of Exploration Capability Gaps for Future Habitation Systems to Inform Risk Assessment and Development Priorities

Within NASA, exploration capability gaps are defined as the difference between the current state-of-the-art in capabilities and the anticipated needs of future human spaceflight architectures. As NASA and its partners’ capabilities for human exploration of deep space continue to mature, it is necessary to understand the capability gaps that require closure to support future habitation systems, such as the Lunar Surface Habitat (SH) and Mars Transit Habitat (TH) currently in concept development. This paper will identify high-priority capability gaps for exploration habitation and show potential options for gap closure through investment in technology, development, and testing. High-priority capability gaps are divided into the following general taxonomy areas: human health/life support/habitation systems, flight computing and avionics, power and energy storage, communications and navigation, thermal management systems, human exploration destination systems, autonomous systems, sensors and instruments, GNC (guidance, navigation, and control), robotic systems, ground and uncrewed surface systems, and materials/structures/mechanical systems/manufacturing. In the gap identification process, teams of discipline experts from across NASA reviewed the latest habitation architecture needs against current capabilities to understand where gaps may exist. The results of the assessment established a basis for the current state-of-the-art within each gap and identified the capability needs of the proposed exploration missions the gap links to. An assessment of how each test platform (e.g., Ground, International Space Station (ISS), Commercial Low Earth Orbit (LEO) Destinations, Gateway) may be leveraged to mature capabilities and potentially provide a route to gap closure will be discussed. The notional timeline for gap closure to support reference missions and impacts to overall schedule are also assessed where appropriate. Based on the capability gap analysis described above, the paper summarizes important technology maturation considerations for human exploration architectures, with a focus on the Mars TH. The previously published NASA habitation ground rules and assumptions document is used as the basis to classify gaps as enabling, enhancing, or “push” opportunities for a particular architecture. Stepwise technology maturation plans/considerations are presented for some selected critical gaps. Overall, the analysis in this paper is intended to help influence development priorities for habitation systems, where high-priority, critical gaps are those currently assessed as having a low probability of closure by the anticipated need date. Capability gap analysis also informs the risk register for exploration habitation systems and mitigation strategies to ensure readiness of key technologies to support future mission timelines. Linkage between capability gaps for Moon and Mars is noted, as closure of a gap at a Lunar destination may subsequently enable or enhance Mars TH architectures.

technology development↗

NASA NTRSDate not supplied

An Analysis of Exploration Capability Gaps for Future Habitation Systems to Inform Risk Assessment and Development Priorities

Within NASA, exploration capability gaps are defined as the difference between the current state-of-the-art in capabilities and the anticipated needs of future human spaceflight architectures. As NASA and its partners’ capabilities for human exploration of deep space continue to mature, it is necessary to understand the capability gaps that require closure to support future habitation systems, such as the Lunar Surface Habitat (SH) and Mars Transit Habitat (TH) currently in concept development. This paper will identify high-priority capability gaps for exploration habitation and show potential options for gap closure through investment in technology, development, and testing. High-priority capability gaps are divided into the following general taxonomy areas: human health/life support/habitation systems, flight computing and avionics, power and energy storage, communications and navigation, thermal management systems, human exploration destination systems, autonomous systems, sensors and instruments, GNC (guidance, navigation, and control), robotic systems, ground and uncrewed surface systems, and materials/structures/mechanical systems/manufacturing. In the gap identification process, teams of discipline experts from across NASA reviewed the latest habitation architecture needs against current capabilities to understand where gaps may exist. The results of the assessment established a basis for the current state-of-the-art within each gap and identified the capability needs of the proposed exploration missions the gap links to. An assessment of how each test platform (e.g., Ground, International Space Station (ISS), Commercial Low Earth Orbit (LEO) Destinations, Gateway) may be leveraged to mature capabilities and potentially provide a route to gap closure will be discussed. The notional timeline for gap closure to support reference missions and impacts to overall schedule are also assessed where appropriate. Based on the capability gap analysis described above, the paper summarizes important technology maturation considerations for human exploration architectures, with a focus on the Mars TH. The previously published NASA habitation ground rules and assumptions document is used as the basis to classify gaps as enabling, enhancing, or “push” opportunities for a particular architecture. Stepwise technology maturation plans/considerations are presented for some selected critical gaps. Overall, the analysis in this paper is intended to help influence development priorities for habitation systems, where high-priority, critical gaps are those currently assessed as having a low probability of closure by the anticipated need date. Capability gap analysis also informs the risk register for exploration habitation systems and mitigation strategies to ensure readiness of key technologies to support future mission timelines. Linkage between capability gaps for Moon and Mars is noted, as closure of a gap at a Lunar destination may subsequently enable or enhance Mars TH architectures.

technology development↗

DOE OSTI2023

Observed impacts of large wind farms on grassland carbon cycling

Deployment of wind energy is an essential renewable energy source that mitigates climate change and reduces air pollution. Over the last several decades, wind energy development has increased worldwide, expanding from ~20 to ~900 GW (gigawatt) during 2001-2022. Nonetheless, researchers have identified unintended consequences of wind energy on microclimate via turbine-altered surface-atmosphere exchanges of energy, momentum, mass, and trace gases. Based on multi-source observations and models, researchers also have drawn some conclusions that wind farms could warm the land surface, especially at night, at regional and continental scales. Consequently, altered microclimates at wind farms may affect vegetation productivity and carbon sequestration, two critically important ecosystem services related to carbon dynamics; however, such potential impacts and driving mechanisms remain poorly understood. Wind energy deployment is increasing globally to meet carbon neutrality goals, with upscaling of onshore wind power capacity projected to grow from 542 GW in 2018 to 1787 and 5044 GW by 2030 and 2050, respectively. Furthermore, increased demand for wind energy deployment may lead to much larger wind farms in open, expansive landscapes. In turn, a large array of geographically clustered wind turbines could collectively modify local microclimate and amplify turbine-atmosphere interactions, which, if large enough, may produce detectable impacts on ecosystem dynamics. Thus, identifying and quantifying the potential impacts of wind farms on carbon-related ecosystem services may facilitate sustainable wind energy development globally.

17 WIND ENERGY↗

DOE OSTI2025

Grid-Assisted Direct-Current Magnetron Sputtering of Titanium: Plasma Discharge Diagnostics

Grid-assisted magnetron sputtering is attractive for the deposition of ultrathick Be coatings in inertial confinement fusion (ICF) applications because it offers improved control over the plasma. Here, we investigate the plasma discharge characteristics of grid-assisted direct current magnetron sputtering with Ti as a surrogate sputter target material instead of Be. We map the magnetic field of our magnetron source assembly, study the current-voltage characteristics of both the source and the substrate, and measure the energy distributions of ions bombarding the film surface during growth. The results reveal a slightly asymmetric magnetic field of the magnetron source array and strong dependencies of the plasma discharge characteristics on both the grid and the substrate voltages. Positive grid voltage increases both target and substrate currents, increases the plasma potential, and broadens the energy distributions of ions bombarding the substrate. Grid biasing effects on the plasma discharge characteristics and substrate current can be attributed to corresponding changes to the plasma potential, while substrate biasing effects are more complex and nonlinear. Furthermore, these results demonstrate that grid-assisted deposition offers additional flexibility in controlling the deposition process for tuning properties of ultrathick films for ICF applications.

ICF targets↗

NASA NTRS1981

A study of the viscous dissipation and surface loading on a vibrating surface

The energy dissipated by viscosity at the edge of a vibrating flat plate is calculated and compared to the radiated acoustic energy. A correction to the Kirchhoff integral estimate of the noise is derived. For Helmholtz number of order unity and smaller the dissipation can be comparable to or greater than the acoustic energy. A viscous compressible theory of the load distribution on a vibrating two dimensional body is developed. First it is shown that load calculations based on potential theory and the Newmann uniqueness condition (continuity of potential or pressure on the surface) are not in agreement with experiment or the more correct viscous theory. For a flat plate airfoil the eigensolution of potential theory is indeterminant while viscous theory yields a unique solution that has square root singularities at the edges. It is also shown that for compact surfaces the far field acoustics depend only on the magnitude of the eigensolutions of potential theoy and so will be uniquely determined by the viscous theory. It is suggested that the general viscous theory of vibrating surfaces with cross sectional geometry will lead to results in agreement with expermentally measured load distributions.

Yates, J. E.↗

DOE OSTI2021

Changes in precipitation and air temperature contribute comparably to permafrost degradation in a warmer climate

Abstract Surface energy budgets of high-latitude permafrost systems are poorly represented in Earth system models (ESMs), yet permafrost is rapidly degrading and these dynamics are critical to future carbon-climate feedback predictions. A potentially important factor in permafrost degradation neglected so far by ESMs is heat transfer from precipitation, although increases in soil temperature and thaw depth have been observed following increases in precipitation. Using observations and a mechanistic ecosystem model, we show here that increases in precipitation hasten active layer development beyond that caused by surface air warming across the North Slope of Alaska (NSA) under recent and 21st century climate (RCP8.5). Modeled active layer depth (ALD) in simulations that allow precipitation heat transfer agreed very well with observations from 28 Circumpolar Active Layer Monitoring sites (R 2 = 0.63; RMSE = 10 cm). Simulations that ignored precipitation heat transfer resulted in lower spatially-averaged soil temperatures and a 39 cm shallower ALD by 2100 across the NSA. The results from our sensitivity analysis show that projected increases in 21st century precipitation deepen the active layer by enhancing precipitation heat transfer and ground thermal conductivity, suggesting that precipitation is as important an environmental control on permafrost degradation as surface air temperature. We conclude that ESMs that do not account for precipitation heat transfer likely underestimate ALD rates of change, and thus likely predict biased ecosystem responses.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Bidentate Lewis Base Ligand-Mediated Surface Stabilization and Modulation of the Electronic Structure of CsPbBr 3 Perovskite Nanocrystals

The desorption of conventional ligands from the surface of halide perovskite nanocrystals (NCs) often causes their structural instability and the deterioration of the optoelectronic properties. To address this challenge, we present an approach of using a bidentate Lewis base ligand, namely, 1,4-bis(diphenylphosphino)butane (DBPP), for the synthesis of CsPbBr 3 NCs. The phosphine group of DBPP has a strong interaction with PbBr 2 precursor, forming a highly crystalline intermediate complex during the reaction. In the presence of oleic acid, the uncoordinated phosphine group of DBPP is converted into the phosphonium cation, which strongly binds with the surface bromide of the formed CsPbBr 3 NCs through hydrogen bonding. Density functional theory calculations suggest that DBPP can strongly bind to the undercoordinated lead and surface bromide ions of CsPbBr 3 NCs through its unprotonated and protonated phosphine groups, respectively. The robust binding of DBPP with the surface of perovskite NCs helps to preserve their structural integrity under various environmental stresses. Moreover, the electron density and energy levels are regulated in DBPP-capped CsPbBr 3 NCs via the efficient transfer of electrons from the ligands to the NCs, resulting in their improved photocatalytic CO 2 reduction performance. Furthermore, our study highlights the potential of using bidentate ligands to stabilize the surface of perovskite NCs and modulate their optical and electronic properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Energy, angle, and temperature dependencies of the sticking of D atoms on Li surfaces

Detailed experimental and computational information on the response of lithium surfaces to irradiation by slow hydrogenic particles (ions, atoms, molecules) is sparse and mainly speculative. In this work, we present a computational study of the reflection and retention of deuterium (D) atoms at crystalline and amorphous lithium surfaces at 300 and 500 K, where the D atoms have an impact energy in the range of 0.025–5 eV and incident angles of 0° (perpendicular incidence) or 85° (near-grazing incidence). Classical molecular dynamics simulations are performed with the reactive bond-order force field (ReaxFF) potentials. This study provides quantitative information on the deuterium sticking probability and recycling coefficient for lithium surfaces. Further, our results support the ongoing work at the Lithium Tokamak eXperiment-β fusion experiment as well as relevant experiments in the laboratory setting.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1991

Simulation studies for surfaces and materials strength

Investigations were carried out in the following three areas. First, a simulation study was conducted to investigate the early stages of a nucleation and growth mechanism taking place on diamond surfaces. The energetically most favorable binding sites were calculated along with the binding energies for up to three carbon atoms deposited on the planes of a diamond crystal. Secondly, calculations were carried out to analyze energies and structural properties for restructured patterns of the surface of a diamond. Two different model functions, developed recently for carbon, were employed in the calculations. Lastly, a crack propagation process for the graphitic basal plane, was investigated using a molecular dynamics technique. Interactions among carbon atoms in the system were calculated using the Tersoff potential energy function.

Halicioglu, Timur↗

DOE OSTI2023

Ultrafast enhancement of electron-phonon coupling via dynamic quantum well states

Abstract The density of states at the Fermi surface controls many material properties by influencing the low-energy interactions of conductive electrons. Typically, external tuning knobs generate only small perturbations to the density of states in crystals, since their band structure depends strongly on the lattice potential. In contrast, quantum well states are contingent on a localized potential extrinsic to the crystal lattice and can be easily modified leading to changes in the density of states at the Fermi level. Here, we are able to control the quantum well potential on the surface of Bi 2 Se 3 with light, driving a density of states singularity below E F at ultrafast timescales, thereby triggering a reversible Lifshitz transition. We reveal a substantial ultrafast enhancement of the electron-phonon coupling with repercussions on the relaxation dynamics in the system. We argue that the relaxation dynamics are governed largely by the interplay of the dynamic density of states of the quantum wells with c -axis scattering from the $${A}_{{{{{{{{\rm{1g}}}}}}}}}^{2}$$ A 1g 2 optical phonon mode. These results demonstrate a powerful way to enhance electron-boson interaction on ultrafast timescales providing new avenues for controlling material properties and driving novel quantum phases of matter.

Ciocys, Samuel T.↗

DOE OSTI2024

Chiral Electrokinetic Phenomena in Single Nanopores

Abstract The arrangement of solvent molecules and ions at solid–liquid interfaces determines electrochemical properties that are important in separations platforms, sensing technologies, and energy‐storage systems. Here we show that single glass and polymer pores in contact with propylene carbonate (PC) solutions of LiClO 4 exhibit an effective surface potential that is modulated by the enantiomeric excess of the solvent. In particular, electrochemical and electrokinetic measurements of ionic transport through glass pipettes and polymer pores reveal that the effective surface potential is significantly lower in solutions prepared using enantiomerically pure PC than in solutions prepared using racemic PC. Both pore systems became positively charged in all racemic solutions examined in the range of LiClO 4 concentrations between 1 mM and 100 mM, whereas solutions in ( R )‐(+)‐PC induced a positive surface potential only at concentrations above ~5 mM. The effective surface potential is quantified through asymmetry in current–voltage curves and zeta‐potential measurements. Vibrational sum‐frequency‐generation experiments on LiClO 4 solutions in racemic and enantiomerically pure PC indicate that the surface lipid‐bilayer‐like region in the former is more strongly organized than in the latter, dictating the favorable positions for lithium and perchlorate ions in each case. The more ordered molecular packing in the racemic liquid leads to accumulation of lithium ions on the outside of the bilayer, creating a higher effective positive charge. Our results highlight the extreme sensitivity of the interfacial potential on molecular organization of the solvent, and the relatively unexplored role that chirality can play in electrokinetic phenomena.

Alanis, Kristen↗

DOE OSTI2024

Electrostatic Potential of Functional Cations as a Predictor of Hydroxide Diffusion Pathways in Nanoconfined Environments of Anion Exchange Membranes

Nanoconfined anion exchange membranes (AEMs) play a vital role in emerging electrochemical technologies. The ability to control dominant hydroxide diffusion pathways is an important goal in the design of nanoconfined AEMs. Such control can shorten hydroxide transport pathways between electrodes, reduce transport resistance, and enhance device performance. In this work, we propose an electrostatic potential (ESP) approach to explore the effect of the polymer electrolyte cation spacing on hydroxide diffusion pathways from a molecular perspective. By exploring cation ESP energy surfaces and validating outcomes through prior ab initio molecular dynamics simulations of nanoconfined AEMs, we find that we can achieve control over preferred hydroxide diffusion pathways by adjusting the cation spacing. The results presented in this work provide a unique and straightforward approach to predict preferential hydroxide diffusion pathways, enabling efficient design of highly conductive nanoconfined AEM materials for electrochemical technologies.

25 ENERGY STORAGE↗

DOE OSTI2020

Reversible Electrochemical Phase Change in Monolayer to Bulk-like MoTe 2 by Ionic Liquid Gating

Transition-metal dichalcogenides (TMDs) exist in various crystal structures with semiconducting, semi-metallic, and metallic properties. The dynamic control of these phases is of immediate interest for next-generation electronics such as phase change memories. Of the binary Mo and W-based TMDs, MoTe 2 is attractive for electronic applications because it has the lowest energy difference (40 meV) between the semiconducting (2H) and semi-metallic (1T') phases, allowing for MoTe 2 phase change by electrostatic doping. Here, we report phase change between the 2H and 1T' polymorphs of MoTe 2 in thicknesses ranging from the monolayer to bulk-like case (73 nm) using an ionic liquid electrolyte at room temperature and in air. We find consistent evidence of a partially reversible 2H-1T' transition using in situ Raman spectroscopy where the phase change occurs in the topmost layers of the MoTe 2 flake. We find a thickness-dependent transition voltage where higher voltages are necessary to drive the phase change for thicker flakes. We also show evidence of electrochemical activity during the gating process by observation of Te metal formation. This finding suggests the formation of Te vacancies which have been reported to lower the energy difference between the 2H and 1T' phases, potentially aiding the phase change process. Furthermore, our discovery that the phase change can be achieved on the surface layer of bulk-like materials reveals that this electrochemical mechanism does not require isolation of a single layer and the effect may be more broadly applicable than previously thought.

2d materials↗

DOE OSTI2025

Mitigating cosmic-ray-like correlated events with a modular quantum processor

Quantum processors based on superconducting qubits are being scaled to larger qubit numbers, enabling the implementation of small-scale quantum error-correction codes. However, catastrophic chip-scale correlated errors have been observed in these processors, attributed to, e.g., cosmic ray impacts, which challenge conventional error-correction codes such as the surface code. These events are characterized by a temporary but pronounced suppression of the qubit-energy relaxation times. Here, in this study, we explore the potential for modular quantum computing architectures to mitigate such correlated energy decay events. We measure cosmic-ray-like events in a quantum processor comprising a motherboard and two flip-chip bonded daughterboard modules, each module containing two superconducting qubits. We monitor the appearance of correlated qubit decay events within a single module and across the physically separated modules. We find that while decay events within one module are strongly correlated (over 85%), events in separate modules only display approximately 2% correlations. We also report coincident decay events in the motherboard and in either of the two daughterboard modules, providing further insight into the nature of these decay events. These results suggest that modular architectures, combined with bespoke errorcorrection codes, offer a promising approach for protecting future quantum processors from chip-scale correlated errors.

Wu, Xuntao [Univ. of Chicago, IL (United States)] ↗

NASA NTRS1976

Adsorption of Ar on a nonuniform MgO surface

Data are presented for the adsorption of Ar and N2 on a strongly heterogeneous MgO surface at 84 K and for Ar at a range of temperatures between 130 and 250 K. The high-temperature data are analyzed according to a model which separates the contributions to the potential into bulk and surface terms, providing a method for the determination of the surface area from parameters characteristic of the bulk material. A solid-gas energy parameter and parameters indicating the strength of the impurity sites are also evaluated.

Hinman, D. C.↗

NASA NTRS1978

Gamma ray emission and solar flares

Solar gamma ray line and continuum emission provide information about particle acceleration and its temporal behavior; the energy spectrum, composition and directivity of the accelerated particles; and the composition, density and temperatures of the ambient medium. These data, coupled with the comprehensive photon and particle observations available for the sun, give a detailed picture of the particle acceleration and flare energy release processes. Additional information on elemental and isotopic abundances, surface nuclear reactions and coronal heating mechanisms can be obtained. Implications of present observations and the potential return from future observational are discussed.

Lin, R. P.↗

NASA NTRS1987

Determining star formation rates in X-ray cluster cooling flows

Many X-ray clusters of galaxies are observed to have cooling flows at their centers. Each of these cooling flows is depositing mass onto a central dominant galaxy at a rate of 10-400 solar masses/yr. With such large accretion rates it seems possible that these accreting galaxies are still being formed through ongoing star formation in their associated cooling flows. In this paper techniques are developed to determine directly the distributions of local star formation rate, mass, gas density, temperature, and velocity from cooling flow X-ray surface brightness data. These techniques take account of the potentially important X-ray emission from star-forming cooling condensations dropping out of the background flow. Surface brightness data with either good or poor energy resolution are considered separately.

White, Raymond E., III↗

NASA NTRS1993

The Project for Intercomparison of Land-surface Parameterization Schemes

The Project for Intercomparison of Land-surface Parameterization Schemes (PILPS) is described and the first stage science plan outlined. PILPS is a project designed to improve the parameterization of the continental surface, especially the hydrological, energy, momentum, and carbon exchanges with the atmosphere. The PILPS Science Plan incorporates enhanced documentation, comparison, and validation of continental surface parameterization schemes by community participation. Potential participants include code developers, code users, and those who can provide datasets for validation and who have expertise of value in this exercise. PILPS is an important activity because existing intercomparisons, although piecemeal, demonstrate that there are significant differences in the formulation of individual processes in the available land surface schemes. These differences are comparable to other recognized differences among current global climate models such as cloud and convection parameterizations. It is also clear that too few sensitivity studies have been undertaken with the result that there is not yet enough information to indicate which simplifications or omissions are important for the near-surface continental climate, hydrology, and biogeochemistry. PILPS emphasizes sensitivity studies with and intercomparisons of existing land surface codes and the development of areally extensive datasets for their testing and validation.

Henderson-Sellers, A.↗