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 1,063 records · Page 59

All sources NASA NTRS DOE OSTI

NASA NTRS1988

Monte Carlo studies of liquid semiconductor surfaces - Si and Ge

The liquid-vapor interface of Si and Ge, and of Si doped with impurities is studied using the empirical Stillinger-Weber two- and three-body potentials. The surface tension of the pure elements is calculated by use of a direct evaluation of the free energy required to create the surface. For Si, both the surface tension and its temperature derivative are in good agreement with experiment. To within numerical accuracy, the free surfaces of both Si and Ge have a monotonically decreasing density, with a 10-90 percent surface width of about 2.2 A in both cases. When large and small model impurities are introduced into pure liquid Si, they are found in the simulations to migrate, respectively, towards the surface and away from the surface. This behavior is consistent with the interpretation that impurities with atoms larger than Si tend to lower the surface tension.

Wang, Z. Q.↗

NASA NTRS2006

Hydrogen-Oxygen PEM Regenerative Fuel Cell Development at NASA Glenn Research Center

The closed-cycle hydrogen-oxygen PEM regenerative fuel cell (RFC) at NASA Glenn Research Center has demonstrated multiple back to back contiguous cycles at rated power, and round trip efficiencies up to 52 percent. It is the first fully closed cycle regenerative fuel cell ever demonstrated (entire system is sealed: nothing enters or escapes the system other than electrical power and heat). During FY2006 the system has undergone numerous modifications and internal improvements aimed at reducing parasitic power, heat loss and noise signature, increasing its functionality as an unattended automated energy storage device, and in-service reliability. It also serves as testbed towards development of a 600 W-hr/kg flight configuration, through the successful demonstration of lightweight fuel cell and electrolyser stacks and supporting components. The RFC has demonstrated its potential as an energy storage device for aerospace solar power systems such as solar electric aircraft, lunar and planetary surface installations; any airless environment where minimum system weight is critical. Its development process continues on a path of risk reduction for the flight system NASA will eventually need for the manned lunar outpost.

Bents, David J.↗

DOE OSTI2022

Verification of stability and unraveling the electronic and physical properties of bulk and (001)-surfaces of newly synthesized Ti 2 ZnX (X = C, N) MAX phases

MAX phase family has been extended by the addition of late transition metals at the A-site with the expectation of diverse functional properties. Here, we present our systematic density functional investigation on the thermodynamic and phonon stabilities, elastic properties, including elastic constants, elastic moduli and elastic anisotropy of newly synthesized Ti 2 ZnX (X = C, N) phases in comparison with conventional Ti 2 AlX (X = C, N). Due to the smaller size of N as compared to C, the unit cell dimension is reduced when C atoms are replaced by N atoms at the X-site. Furthermore, the Ti 2 ZnC and Ti 2 ZnN are stable at the equilibrium volume of 110.84 Å 3 and 105.70 Å 3 . The thermodynamic, mechanical and dynamical stabilities are validated by estimating the formation energies, elastic constants and phonon dispersions, respectively. The elastic properties of Ti 2 ZnN are less anisotropic as compared to those of Ti 2 ZnC. To understand the thin-film characteristics in Ti 2 ZnX, the surface properties with (001)-terminated slabs are investigated. Both Ti 2 ZnX bulk and (001)-surfaces exhibit metal-like electronic structures. There is a strong covalent bonding between Ti-X and Ti-Zn atoms confirmed by the charge density map and Mulliken population analysis. Additional states are generated at the Fermi level (EF) due to the unusual d-p states hybridization between Ti and Zn atoms. The anisotropy in chemical bonding is confirmed by the cleavage energy difference between Ti-X and Ti-Zn. Here, Ti(X)-001 and Zn-001 terminations are stable surfaces; however, in terms of chemical potentials, Zn-001 termination is the most favourable in Ti 2 ZnX.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Attack Surface of Wind Energy Technologies in the United States

Low cost, reliable electrical energy production from wind relies upon automation and control systems, arguably more so than traditional thermal generation. These same systems, however, can serve as the target of adversaries’ cyber-attacks. Idaho National Laboratory (INL), at the request of the Department of Energy’s (DOE’s) Office of Cybersecurity, Energy Security, and Emergency Response (CESER) and Energy Efficiency and Renewable Energy’s (EERE’s) Wind Energy Technologies Office (WETO), evaluated a generalized wind plant architecture to understand the classes of potential threat actors and the vectors that could enable a cyber-attack. This evaluation explores the attack surface of a representative wind plant, identifying potential methods and vectors that an adversary could leverage to conduct a cyber-attack. Included in this assessment are some recommended mitigations and approaches. Each recommendation requires a full security evaluation, cost/benefit analysis, and risk analysis by each owner and operator.

17 WIND ENERGY↗

DOE OSTI2024

How Might the May 2015 Flood in the U.S. Southern Great Plains Induced by Clustered MCSs Unfold in the Future?

Abstract The historic 22–26 May 2015 flood event in Texas and Oklahoma was caused by anomalous clustered mesoscale convective systems (MCSs) that produced record‐breaking rainfall and $3 billion of damage in the region. A month‐long regional convection‐permitting simulation is conducted to reconstruct multiple clustered MCSs that lead to this flood event. We further use the pseudo global warming approach to examine how a similar event may unfold in a warmer climate and the driving physical factors for the changes. Tracking of MCSs in observations and simulations shows that the historical simulation reproduces the salient characteristics of the observed MCSs. In a warmer climate under a high‐emission (SSP5‐8.5) scenario, the Southern Great Plains is projected to experience a near surface warming of 4–6 K, accompanied by enhanced moisture transport by the strengthened Great Plains low‐level jet. A warmer and moister lower troposphere leads to 36%–59% larger convective available potential energy, supporting wider and more intense convective updrafts and rainfall production. Consistently, MCSs have wider convective areas and stronger rainfall intensities, producing 50% larger rain volumes during the mature stage. Extreme (99.5%) MCS rainfall frequency and amount will increase by threefold. However, MCS stratiform rain area decreases as a result of elevated stratiform cloud bases that lead to stronger sublimation and evaporation of precipitation in response to warming, resulting in reduced weak‐to‐moderate surface precipitation. Results suggest that global warming greatly increases precipitation intensity of clustered MCS events under strong synoptic influence, with much higher potential to produce serious floods without additional climate adaptation.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Attack Surface of Renewable Energy Technologies

This slide deck presents an overview of the threat landscape for renewable energy technologies. It highlights he growing penetration of renewable resources and potential impact of an attack. Standard architectures are shared to highlight where vulnerabilities may exist and attack paths to reach critical infrastructure. We discuss threat actors and attack paths. Several recent events impacting renewable energy assets or companies are explained.

14 SOLAR ENERGY↗

NASA NTRS2015

Flexible Hybrid Battery/Pseudocapacitor

Batteries keep devices working by utilizing high energy density, however, they can run down and take tens of minutes to hours to recharge. For rapid power delivery and recharging, high-power density devices, i.e., supercapacitors, are used. The electrochemical processes which occur in batteries and supercapacitors give rise to different charge-storage properties. In lithium ion (Li+) batteries, the insertion of Li+, which enables redox reactions in bulk electrode materials, is diffusion controlled and can be slow. Supercapacitor devices, also known as electrical double-layer capacitors (EDLCs) store charge by adsorption of electrolyte ions onto the surface of electrode materials. No redox reactions are necessary, so the response to changes in potential without diffusion limitations is rapid and leads to high power. However, the charge in EDLCs is confined to the surface, so the energy density is lower than that of batteries.

Tucker, Dennis S.↗

DOE OSTI2020

Permafrost thermal conditions are sensitive to shifts in snow timing

Abstract Changes in snow precipitation at high latitudes can significantly affect permafrost thermal conditions and thaw depth, potentially exposing more carbon-laden soil to microbial decomposition. A fully coupled process-based surface/subsurface thermal hydrology model with surface energy balance is used to analyze the impact of intra-annual variability in snow on permafrost thermal regime and the active layer thickness. In the four numerical scenarios considered, simulations were forced by the same meteorological data, except the snow precipitation, which was systematically altered to change timing of snowfall. The scenarios represent subtle shifts in snow timing, but the snow onset/melt days, the end of winter snowpack depth, and total annual snow precipitation are unchanged among scenarios. The simulations show that small shifts in the timing of snow accumulation can have significant effects on subsurface thermal conditions leading to active layer deepening and even talik formation when snowfall arrives earlier in the winter. The shifts in snow timing have a stronger impact on wetter regions, especially soil underneath small ponds, as compared to drained regions. This study highlights the importance of understanding potential changes in winter precipitation patterns for reliable projections of active-layer thickness in a changing Arctic climate.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1981

Solar array/spacecraft biasing

Biasing techniques and their application to the control of spacecraft potential is discussed. Normally when a spacecraft is operated with ion thrusters, the spacecraft will be 10-20 volts negative of the surrounding plasma. This will affect scientific measurements and will allow ions from the charge-exchange plasma to bombard the spacecraft surfaces with a few tens of volts of energy. This condition may not be tolerable. A proper bias system is described that can bring the spacecraft to or near the potential of the surrounding plasma.

Fitzgerald, D. J.↗

NASA NTRS1993

Heat Transfer from Radiatively Heated Material in a Low Reynolds Number Microgravity Environment

A mathematical model of the transient three-dimensional heat transfer between a slowly moving ambient gas stream and a thermally thick or thin flat surface heated by external radiation in a microgravity environment is presented. The problem is motivated in part by fire safety issues in spacecraft. The gas phase is represented by variable property convection-diffusion energy and mass conservation equations valid at low Reynolds numbers. The absence of gravity and low Reynolds number together permit the flow to be represented by a self-consistent velocity potential determined by the ambient velocity and the thermal expansion in the gas. The solid exchanges energy with the gas by conduction/convection and with the surroundings by surface absorption and re-emission of radiation. Heat conduction in the solid is assumed to be one dimensional at each point on the surface as a consequence of the limited times (of order of 10 seconds) of interest in these simulations. Despite the apparent simplicity of the model, the results show a complex thermally induced flow near the heated surface. The thermal exchange between the gas and solid produces an outward sourcelike flow upstream of the center of the irradiated area and a sinklike flow downstream. The responses of the temperature fields and the associated flows to changes in the intensity of the external radiation and the ambient velocity are discussed.

Yamashita, H.↗

DOE OSTI2020

Hydration Mechanisms in Nanoparticle Interaction and Surface Energetics

Work on the project advanced molecular level understanding, prediction and control of nanoscale hydration in salt solutions under electric stimuli or ionic patterning. Permeation of nanoporous electrodes at preset voltage underlies the function of ultracapacitors. Transitory regulation of wetting in nanoporous media by electric field spans an array of applications in materials, energy storage, and separation sciences. The physically related modulation of nanoparticle solubility by surface charges can significantly extend the range of the nanomaterial applications, improve processing techniques, and potentially alleviate environmental concerns. Pore/solution equilibria, and activated kinetics of liquid gating by nanoconfined electrolytes are challenging problems at the forefront of experimental and theoretical research. Addressing these problems from a molecular perspective required the development of state-of-the-art simulation algorithms in statistical mechanics to capture complex processes in open systems under electric control. Parallel studies of wetting and dispersibility of polar and ionizing particles aim to uncover predictive relations between electrowetting, chemical functionalization, and geometry of nanomaterial particles. By nonequilibrium dynamic modeling, we elucidated electrolyte flow in nanochanels and associated electrokinetic energy conversion. Research on the program provided training opportunities for the next generation of scientists in computational chemistry. Insights, and methods from the project implicate broad segment of researchers in energy and nanosciences, materials and surface chemistry.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS2017

System-of-Systems Considerations in the Notional Development of a Metropolitan Aerial Transportation System

There are substantial future challenges related to sustaining and improving efficient, cost-effective, and environmentally friendly transportation options for urban regions. Over the past several decades there has been a worldwide trend towards increasing urbanization of society. Accompanying this urbanization are increasing surface transportation infrastructure costs and, despite public infrastructure investments, increasing surface transportation "gridlock." In addition to this global urbanization trend, there has been a substantial increase in concern regarding energy sustainability, fossil fuel emissions, and the potential implications of global climate change. A recently completed study investigated the feasibility of an aviation solution for future urban transportation (refs. 1, 2). Such an aerial transportation system could ideally address some of the above noted concerns related to urbanization, transportation gridlock, and fossil fuel emissions (ref. 3). A metro/regional aerial transportation system could also provide enhanced transportation flexibility to accommodate extraordinary events such as surface (rail/road) transportation network disruptions and emergency/disaster relief responses.

Alonso, Juan J.↗

DOE OSTI2020

First-Principles Modeling of the Repassivation of Corrosion Resistant Alloys: Part I. O and Cl Adsorption Energy

To understand the mechanism of repassivation, a key process that controls the performance of corrosion resistant alloys (CRAs), it is useful to obtain some fundamental parameters that describe the atomistic processes. Oxygen and chlorine adsorption energies were systematically calculated with density functional theory for Ni-22Cr alloys with seven different solute elements: Co, Cu, Fe, Mn, Mo, Ru and W. All elements other than Cu enhance both O and Cl adsorption to alloy surfaces. Cr has the strongest effect among these elements. Surface configurations that give stronger O adsorption also tend to give stronger Cl adsorption. While this makes it difficult to differentiate the effect of these solute elements on the oxidation/repassivation tendency of alloys, these fundamental properties provide the foundation for higher scale models that could be used to study the oxidation process during corrosion and potentially inform the design of CRAs. Bader charge analysis reveals a strong relationship between the adatom adsorption energy and the Bader charges of both O and Cl adatom. In conclusion, the work function of alloy surfaces is increased by O while decreased by Cl, suggesting that Cl adsorption can have an intrinsic negative impact on corrosion resistance by decreasing the barrier to electron transfer.

36 MATERIALS SCIENCE↗

NASA NTRS1971

The reduction of a ""safety catastrophic'' potential hazard: A case history

A worst case analysis is reported on the safety of time watch movements for triggering explosive packages on the lunar surface in an experiment to investigate physical lunar structural characteristics through induced seismic energy waves. Considered are the combined effects of low pressure, low temperature, lunar gravity, gear train error, and position. Control measures constitute a seal control cavity and design requirements to prevent overbanking in the mainspring torque curve. Thus, the potential hazard is reduced to safety negligible.

Joseph P. Jones↗

NASA NTRS1980

Studies of H2O on beta-AgI surfaces - An effective pair potential model

The adsorption of a water molecule on surfaces of beta-AgI, the hexagonal crystal believed to be primarily responsible for the ice-nucleating properties of AgI, is studied on the basis of an effective pair potential model. The water molecule is represented by a rigid point charge ST-2 model and the AgI substrate by an array of point atoms, and maximal binding energy surfaces and optimal H2O configurations are generated for the water molecule adsorbed on the rigid and unrelaxed basal and prism faces. Modeling of H2O adsorption above a two-layer ledge, an iodine vacancy and an H2O molecule trapped in the vacancy indicates that H2O adsorption is favored at interstitial sites where no substrate atoms lie directly below. The prism face is found to attract the water molecule more strongly and provide larger energy barriers to surface diffusion than basal face sites, with the ideal basal faces providing hexagonal patterns of adsorption sites for the H2O with preferred dipole moments aligned.

Hale, B. N.↗

DOE OSTI2022

Downwind control of oceanic air by land: the land wake and its sensitivity to CO 2

Oceans are well-known to be directly altered by global climate forcings such as greenhouse gas changes, but how oceans are indirectly influenced by land and its response to such forcings remains less explored. Here, we assess the present-day and projected future state of a little-explored feature of the climate system—a 'land wake' in relative humidity downwind of the east coast of North America, consisting of low-humidity continental air extending roughly 1000 km over the Atlantic ocean. The wake exists throughout the year, but is supported by high continental temperatures in summer and low continental moisture in winter. The wake is well represented in an ensemble of global climate models (GCMs), qualitatively matching reanalysis data. Under increasing atmospheric CO 2 , the land wake intensifies in GCM simulations through two pathways: the radiative effects of CO 2 on surface temperatures, and the biogeochemical effect of CO 2 on terrestrial vegetation. Vegetation responses to increased CO 2 alter the summer wake from Florida to Newfoundland, and both the radiative and biogeochemical effects of CO 2 drive reductions in coastal cloud cover. These changes illustrate the potential of rapidly changing terrestrial climate to influence coastal regions and the ocean environment downwind of continents through both light conditions and the energy balance of the surface ocean.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2010

An Analysis of the Environments of Intense Convective Systems in West Africa in 2003

We investigated the local- and regional-scale thermodynamical and dynamical environments associated with intense convective systems in West Africa during 2003. We identified convective system cases from TRMM microwave imagery, classifying each case by the system minimum 85-GHz brightness temperature and by the estimated elapsed time of propagation from high terrain. The speed of the mid-level jet, the magnitude of the low-level shear, and the surface equivalent potential temperature (theta(sub e)) were greater for the intense cases compared to the non-intense cases, although the differences between the means tended to be small, less than 3K for surface theta(sub e). Hypothesis testing of a series of commonly used intensity prediction metrics resulted in significant results only for low-level metrics such as convective available potential energy and not for any of the mid- or upper-level metrics such as 700-hPa theta(sub e). None of the environmental variables or intensity metrics by themselves or in combination appeared to be reliable direct predictors of intensity. In the regional scale analysis, the majority of intense convective systems occurred in the surface baroclinic zone where surface theta(sub e) exceeded 344 K and the 700-hPa zonal wind speeds were less than -6/ms. Fewer intense cases compared to non-intense cases were associated with African easterly wave troughs. Fewer than 25% of our cases occurred in environments with detectable Saharan dust loads, and the results for intense and non-intense cases were similar. Our results for the regional analysis were consistent with the seasonal movement of the WAM and the intertropical front, regional differences in topography, and AEW energetics.

Nicholls, Stephen D.↗

DOE OSTI2020

Gel‐Derived Amorphous Bismuth–Nickel Alloy Promotes Electrocatalytic Nitrogen Fixation via Optimizing Nitrogen Adsorption and Activation

Abstract To achieve the electrochemical nitrogen reduction reaction (NRR) for efficient and sustainable NH 3 production, catalysts should exhibit high selectivity and activity with optimal adsorption energy. Herein we developed a three‐dimensional (3D) amorphous BiNi alloy toward a significantly enhanced NRR compared with its crystalline and metal counterparts. Ni alloying enables the chemisorption of nitrogen and the lower free‐energy change for the *NNH formation, and the 3D alloy electrocatalyst exhibits high catalytic activity for NH 3 production with a yield rate of 17.5 μg h −1 mg cat −1 and Faradaic efficiency of 13.8 %. The enhanced electron transfer and increased electrochemical surface area were revealed in the interconnected porous scaffold, affording it sufficiently efficient and stable activity for potential practical applications. This work offers new insights into optimizing the adsorption energy of reactants and intermediates combined with tuning the crystallinity of NRR electrocatalysts.

Fang, Zhiwei↗