SEARCH · Engineering Papers

Results for “potential energy surface”

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 1,279 records · Page 71

All sources NASA NTRS DOE OSTI

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.↗

NASA NTRS2004

Seasonal-to-Interannual Variability and Land Surface Processes

Atmospheric chaos severely limits the predictability of precipitation on subseasonal to interannual timescales. Hope for accurate long-term precipitation forecasts lies with simulating atmospheric response to components of the Earth system, such as the ocean, that can be predicted beyond a couple of weeks. Indeed, seasonal forecasts centers now rely heavily on forecasts of ocean circulation. Soil moisture, another slow component of the Earth system, is relatively ignored by the operational seasonal forecasting community. It is starting, however, to garner more attention. Soil moisture anomalies can persist for months. Because these anomalies can have a strong impact on evaporation and other surface energy fluxes, and because the atmosphere may respond consistently to anomalies in the surface fluxes, an accurate soil moisture initialization in a forecast system has the potential to provide additional forecast skill. This potential has motivated a number of atmospheric general circulation model (AGCM) studies of soil moisture and its contribution to variability in the climate system. Some of these studies even suggest that in continental midlatitudes during summer, oceanic impacts on precipitation are quite small relative to soil moisture impacts. The model results, though, are strongly model-dependent, with some models showing large impacts and others showing almost none at all. A validation of the model results with observations thus naturally suggests itself, but this is exceedingly difficult. The necessary contemporaneous soil moisture, evaporation, and precipitation measurements at the large scale are virtually non-existent, and even if they did exist, showing statistically that soil moisture affects rainfall would be difficult because the other direction of causality - wherein rainfall affects soil moisture - is unquestionably active and is almost certainly dominant. Nevertheless, joint analyses of observations and AGCM results do reveal some suggestions of land-atmosphere feedback in the observational record, suggestions that soil moisture can affect precipitation over seasonal timescales and across certain large continental areas. The strength of this observed feedback in nature is not large but is still significant enough to be potentially useful, e.g., for forecasts. This talk will address all of these issues. It will begin with a brief overview of land surface modeling in atmospheric models but will then focus on recent research - using both observations and models - into the impact of land surface processes on variability in the climate system.

Koster, Randal↗

NASA NTRS2017

Kilopower: Small and Affordable Fission Power Systems for Space

The Nuclear Systems Kilopower Project was initiated by NASA's Space Technology Mission Directorate Game Changing Development Program in fiscal year 2015 to demonstrate subsystem-level technology readiness of small space fission power in a relevant environment (Technology Readiness Level 5) for space science and human exploration power needs. The Nuclear Systems Kilopower Project centerpiece is the Kilopower Reactor Using Stirling Technology (KRUSTY) test, which consists of the development and testing of a fission ground technology demonstrator of a 1 kWe-class fission power system. The technologies to be developed and validated by KRUSTY are extensible to space fission power systems from 1 to 10 kWe, which can enable higher power future potential deep space science missions, as well as modular surface fission power systems for exploration. The Kilopower Project is cofounded by NASA and the Department of Energy National Nuclear Security Administration (NNSA).KRUSTY include the reactor core, heat pipes to transfer the heat from the core to the power conversion system, and the power conversion system. Los Alamos National Laboratory leads the design of the reactor, and the Y-12 National Security Complex is fabricating it. NASA Glenn Research Center (GRC) has designed, built, and demonstrated the balance of plant heat transfer and power conversion portions of the KRUSTY experiment. NASA MSFC developed an electrical reactor simulator for non-nuclear testing, and the design of the reflector and shielding for nuclear testing. In 2016, an electrically heated non-fissionable Depleted Uranium (DU) core was tested at GRC in a configuration identical to the planned nuclear test. Once the reactor core has been fabricated and shipped to the Device Assembly Facility at the NNSAs Nevada National Security Site, the KRUSTY nuclear experiment will be assembled and tested. Completion of the KRUSTY experiment will validate the readiness of 1 to 10 kWe space fission technology for NASAs future requirements for sunlight-independent space power. An early opportunity for demonstration of In-Situ Resource Utilization (ISRU) capability on the surface of Mars is currently being considered for 2026 launch. Since a space fission system is the leading option for power generation for the first Mars human outpost, a smaller version of a planetary surface fission power system could be built to power the ISRU demonstration and ensure its end-to-end validity. Planning is underway to start the hardware development of this subscale flight demonstrator in 2018.

Space nuclear power↗

DOE OSTI2025

Electromagnetic Modeling of Lattice Structures in Additively Manufactured Electric Machines

Recent advancements in metal additive manufacturing (AM) show great potential to revolutionize the design and manufacturing of electromagnetic components used in the field of electrical engineering. Lattice structures directly printed by AM processes typically offer better structural performance with reduced weight, such as high stiffness, surface area, elongation, energy absorption, and porosity, than the solid counterpart. This paper aims to study the electromagnetic modeling of lattice structures used in additively manufactured magnetic cores or windings for electric machines. Three dimensional (3D) electromagnetic finite element (FE) analysis with high performance computing (HPC) shows the highest fidelity in predicting the electromagnetic performance of designs with lattice structures by preserving complex geometry details. FE-based homogenization methods have also been explored to potentially speed up concept design. A case study based on an additively manufactured axial-flux permanent magnet machine with a Hilbert pattern stator validates the discussed electromagnetic modeling approaches.

Chung, Shi-Uk [ANSYS, Inc.]↗

NASA NTRS1991

In situ propellant production: Alternatives for Mars exploration

Current planning for the Space Exploration Initiative (SEI) recognizes the need for extraterrestrial resources to sustain long-term human presence and to attain some degree of self-sufficiency. As a practical matter, reducing the need to carry large supplies of propellant from Earth will make space exploration more economical. For nearly every round trip planned with conventional propulsion, the actual payload is only a small fraction - perhaps 10-15 percent - of the mass launched from Earth. The objective of this study was to analyze the potential application for SEI missions of propellants made exclusively from lunar or martian resources. Using such propellants could minimize or eliminate the cost of carrying propellant for surface excursion vehicles and return transfers through two high-energy maneuvers: Earth launch and trans-Mars injection. Certain chemical mono- and bipropellants are candidates for this approach; they could be recovered entirely from in situ resources on the Moon and Mars, without requiring a continuing Earth-based resupply of propellant constituents (e.g., fuel to mix with a locally obtained oxidizer) and, perhaps, with minimal need to resupply consumables (e.g., reagents or catalyst for process reactions). A complete assessment of the performance potential of these propellants must include the requirements for installation, operations, maintenance, and resupply of the chemical processing facility.

Stancati, Michael L.↗

DOE OSTI2026

Iron surface corrosion in supercritical CO2 at atomic scale investigated by molecular dynamics simulations

Understanding the corrosion behavior of steels in supercritical carbon dioxide (S-CO2) is essential for ensuring the safe application of S-CO2 as a heat-transfer fluid in high-temperature energy systems, including advanced nuclear reactors. In this work, molecular dynamics (MD) simulations using ReaxFF potential are performed to explore the atomic-scale corrosion mechanisms of body-centered cubic iron (BCC-Fe) in S-CO2. The results show that CO2 molecules in S-CO2 decompose at the Fe surface, generating free C and O atoms that form Fe-C and Fe-O bonds and subsequently produce oxides and carbides. Concurrently, Fe atoms dissolve from the surface and diffuse into the S-CO2 region, resulting in interdiffusion of Fe, C and O atoms at the interface. The corrosion-layer thickness calculations show that high pressure and temperature induced by S-CO2 have stronger effects than surface orientation on the corrosion process. In addition, surface Fe atoms undergo substantial displacement under S-CO2 exposure, further accelerating corrosion. When a radiation-induced void is introduced near the Fe surface, the corrosion is enhanced. The void-matrix interface expands the reaction surface area and simultaneously induces corrosion reactions inside the bulk, resulting in a deeper penetration of C and O and thicker corrosion layers. All these results indicate that high-temperature, high-pressure and radiation-induced voids can seriously affect the corrosion of Fe in S-CO2, and must be considered to better use S-CO2 in nuclear facilities.

Li, Wenhua↗

DOE OSTI2021

A highly efficient atomically thin curved PdIr bimetallene electrocatalyst

Abstract The multi-metallene with an ultrahigh surface area has great potential in precise tuning of surface heterogeneous d-electronic correlation by surface strain effect for the distinctive surface electronic structure, which is a brand new class of promising 2D electrocatalyst for sustainable energy device application. However, achieving such an atomically thin multi-metallene still presents a great challenge. Herein, we present a new synthetic method for an atomic-level palladium-iridium (PdIr) bimetallene with an average thickness of only ∼1.0 nm for achieving superior catalysis in the hydrogen evolution reaction (HER) and the formic acid oxidation reaction (FAOR). The curved PdIr bimetallene presents a top-ranked high electrochemical active area of 127.5 ± 10.8 m2 gPd+Ir−1 in the reported noble alloy materials, and exhibits a very low overpotential, ultrahigh activity and improved stability for HER and FAOR. DFT calculation reveals that the PdIr bimetallene herein has a unique lattice tangential strain, which can induce surface distortion while concurrently creating a variety of concave-convex featured micro-active regions formed by variously coordinated Pd sites agglomeration. Such a strong strain effect correlates the abnormal on-site active 4d10-t2g-orbital Coulomb correlation potential and directly elevates orbital-electronegativity exposure within these active regions, resulting in a preeminent barrier-free energetic path for significant enhancement of FAOR and HER catalytic performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Theoretical Analysis of Resonant Tunneling Enhanced Field Emission

In this paper, we develop an exact analytical quantum theory for field emission from surfaces with a nearby quantum well, by solving the one-dimensional time-independent Schrödinger equation. The quantum well, which may be introduced by ions, atoms, nanoparticles, etc., is simplified as a square potential well with depth H, width d, and distance to the surface L. The theory is used to analyze the effects of the quantum well (d, H, and L), the cathode properties (work function W and Fermi energy E F ), and dc field F. It is found that the quantum well can lead to resonant tunneling enhanced field emission up to several orders of magnitude larger than that from bare cathode surfaces. In the meantime, the electron-emission-energy spectrum is significantly narrowed. The strong enhancement region is bounded by the conditions eFL + H ≥ W + C and eFL ≤ W, with e being the elementary charge (positive) and C a constant dependent on dc field F. It is also found that the linear shift of resonance peaks in the electron-emission-energy spectrum with dc field F follows ε p =ε p⁢0 –e⁢FL, with ε p⁢0 being approximately the eigenenergies for electrons confined in a square potential well without a dc field. Finally, the theory provides insights for the design of high-efficiency field emitters, which can produce a high current and highly collimated electron beams.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Free Energy Dependencies for Interfacial Electron Transfer from Tin-Doped Indium Oxide (ITO) to Molecular Photoredox Catalysts

John B. Goodenough proposed that interfacial electron transfer kinetics from main group metal oxides should be fundamentally different from that of transition metal oxides, an expectation that has not been widely tested. Herein, the kinetics for interfacial electron transfer from mesoporous transparent conductive oxide Tin-doped Indium Oxide (ITO) to four photoredox catalysts (PCs) were characterized in acetonitrile electrolytes. The photocatalysts had the form: [Ru(4,4ʹ-R 2 -2,2′-bipyridine) 2 (4,4ʹ-(PO 3 H 2 ) 2 -2,2′-bipyridine)] 2+ , where R was H, methoxy, tert -butyl, and Br. The impact of the surface binding group was characterized with [Ru(2,2′-bipyridine) 2 (4,4ʹ-(CO 2 H) 2 -bpy)] 2+ . The interfacial electron transfer reaction ITO(e − )∣PC + → ITO∣PC was quantified by nanosecond absorption spectroscopy as a function of the applied potential (and hence ‒Δ G °). Specific conditions of applied potential were identified where the kinetics were sensitive to the incident irradiance. A layer-by-layer method was used to insert ionic methylene bridge(s) between the PC and the oxide surface. Marcus-Gerischer analysis of the kinetic data indicates non-adiabatic interfacial electron transfer with total reorganization energies that increase when bridges were placed between the photocatalyst and the ITO surface.

Bangle, Rachel E.↗