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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.

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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Full-dimensional, high-level ab initio potential energy surfaces for H{sub 2}(H{sub 2}O) and H{sub 2}(H{sub 2}O){sub 2} with application to hydrogen clathrate hydrates

New, full-dimensional potential energy surfaces (PESs), obtained using precise least-squares fitting of high-level electronic energy databases, are reported for intrinsic H{sub 2}(H{sub 2}O) two-body and H{sub 2}(H{sub 2}O){sub 2} three-body potentials. The database for H{sub 2}(H{sub 2}O) consists of approximately 44 000 energies at the coupled cluster singles and doubles plus perturbative triples (CCSD(T))-F12a/haQZ (aug-cc-pVQZ for O and cc-pVQZ for H) level of theory, while the database for the three-body interaction consists of more than 36 000 energies at the CCSD(T)-F12a/haTZ (aug-cc-pVTZ for O, cc-pVTZ for H) level of theory. Two precise potentials are based on the invariant-polynomial technique and are compared to computationally faster ones obtained via “purified” symmetrization. All fits use reduced permutational symmetry appropriate for these non-covalent interactions. These intrinsic potentials are employed together with existing ones for H{sub 2}, H{sub 2}O, and (H{sub 2}O){sub 2}, to obtain full PESs for H{sub 2}(H{sub 2}O) and H{sub 2}(H{sub 2}O){sub 2}. Properties of these full PESs are presented, including a diffusion Monte Carlo calculation of the zero-point energy and wavefunction, and dissociation energy of the H{sub 2}(H{sub 2}O) dimer. These PESs together with an existing one for water clusters are used in a many-body representation of the PES of hydrogen clathrate hydrates, illustrated for H{sub 2}@(H{sub 2}O){sub 20}. An analysis of this hydrate is presented, including the electronic dissociation energy to remove H{sub 2} from the calculated equilibrium structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Hunting ionic liquids with large electrochemical potential windows

Ionic liquids (ILs) with large electrochemical potential windows (EPWs) are ideally suited to improve the energy and power density of electrical devices for energy storage. However, guidelines are scarcely available for the selection or systematic screening of ILs for practical applications. Here, we present theoretical predictions for the EPW of thousands of cation-anion pairs based on a long-range corrected hybrid density functional theory. The cathodic and anodic potential limits were estimated from the highest occupied molecular orbital and lowest unoccupied molecular orbital energies of individual cations and anions. The approximate method predicts EPWs in reasonable agreement with existing experimental data for several commonly used ionic systems and can be used as a screening tool for a large library of ILs. Five most stable anions, with the cathode stability in the order of B[CN] 4 > PF 6 > BF 4 > BOB > NTf 2 , have been identified. These anions provide the largest EPWs when they are paired with conventional organic cations. The cation stability is reduced upon elongation of the alkyl chain length or branching of the molecular backbone.

catalysis (heterogeneous)↗
DOE OSTI2018

An Fe-Ni-Cr embedded atom method potential for austenitic and ferritic systems: An Fe-Ni-Cr embedded atom method potential for austenitic and ferritic systems

Fe-Ni-Cr stainless-steels are important structural materials because of their superior strength and corrosion resistance. Atomistic studies of mechanical properties of stainless-steels, however, have been limited by the lack of high-fidelity interatomic potentials. Here in this paper, using density functional theory as a guide, we have developed a new Fe-Ni-Cr embedded atom method potential. We demonstrate that our potential enables stable molecular dynamics simulations of stainless-steel alloys at high temperatures, accurately reproduces the stacking fault energy—known to strongly influence the mode of plastic deformation (e.g., twinning vs. dislocation glide vs. cross-slip)—of these alloys over a range of compositions, and gives reasonable elastic constants, energies, and volumes for various compositions. The latter are pertinent for determining short-range order and solute strengthening effects. Our results suggest that our potential is suitable for studying mechanical properties of austenitic and ferritic stainless-steels which have vast implementation in the scientific and industrial communities.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Economic and Environmental Analysis to Evaluate the Potential Value of Co-Optima Diesel Bioblendstocks to Petroleum Refiners

The U.S. petroleum refining sector is undergoing a period of historic transformation, catalyzed by the decarbonization of the U.S. economy. Diesel-boiling-range bioblendstocks have gained traction, owing to their superior fuel properties and environmental performance as compared to traditional petroleum fuels. This work couples refinery linear programming models with life cycle assessment to quantify the potential economic and environmental benefits, and trade-offs, of blending diesel-boiling-range bioblendstocks at petroleum refineries. Linear programming models were developed in Aspen Process Industry Modeling Systems (PIMS) for three representative petroleum refinery configurations of differing complexity. Seven diesel-boiling-range bioblendstocks: 4-butoxyheptane, 5-ethyl-4-propylnonane, soy biodiesel, sludge hydrothermal liquefaction diesel, polyoxymethylene ethers, renewable diesel, and hexyl hexanoate, were investigated to identify key fuel properties that influence refineries' economics and to track the effect of adding bioblendstocks on refinery-wide cradle-to-gate greenhouse gases (GHG) emissions. These analyses considered blending levels from 10 to 30 vol% and fuel demand projections over the period 2040 to 2050. This analysis determines that bioblendstock sulfur content and cetane number are the primary fuel attributes with the potential to provide value to refiners. Life cycle assessment results indicate that the use of diesel-boiling-range bioblendstocks can reduce cradle-to-gate refinery GHG emissions by up to ~ 40 % relative to conventional refinery operations when considering carbon uptake in the supply chain of the bioblendstock. Refinery-wide marginal GHG abatement costs range from 120 to 3,600 USD2016/metric tons carbon dioxide equivalent avoided across the scenarios evaluated. Reducing the price of bioblendstocks is identified as a key to their adoption.

ADVANCED PROPULSION SYSTEMS,BIOMASS FUELS,ENERGY P↗
DOE OSTI2016

Energy and emissions saving potential of additive manufacturing: the case of lightweight aircraft components

Additive manufacturing (AM) holds great potential for improving materials efficiency, reducing life-cycle impacts, and enabling greater engineering functionality compared to conventional manufacturing (CM), and AM has been increasingly adopted by aircraft component manufacturers for lightweight, cost-effective designs. This study estimates the net changes in life-cycle primary energy and greenhouse gas emissions associated with AM technologies for lightweight metallic aircraft components through the year 2050, to shed light on the environmental benefits of a shift from CM to AM processes in the U.S. aircraft industry. A systems modeling framework is presented, with integrates engineering criteria, life-cycle environmental data, aircraft fleet stock and fuel use models under different AM adoption scenarios. Estimated fleet-wide life-cycle primary energy savings at most reach 70-173 million GJ/year in 2050, with cumulative savings of 1.2–2.8 billion GJ. Associated cumulative GHG emission reductions were estimated at 92.1–215.0 million metric tons. In addition, thousands of tons of aluminum, titanium and nickel alloys could be potentially saved per year in 2050. The results indicate a significant role of AM technologies in helping society meet its long-term energy use and GHG emissions reduction goals, and highlight barriers and opportunities for AM adoption for the aircraft industry.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2016

Potential land competition between open-pond microalgae production and terrestrial dedicated feedstock supply systems in the U.S.

Biofuels produced from both terrestrial and algal biomass feedstocks can contribute to energy security while providing economic, environmental, and social benefits. To assess the potential for land competition between these two feedstock types in the United States, we evaluate a scenario in which 41.5 x 109 L yr-1 of second-generation biofuels are produced on pastureland, the most likely land base where both feedstock types may be deployed. This total includes 12.0 x 109 L yr-1 of biofuels from open-pond microalgae production and 29.5 x 109 L yr-1 of biofuels from terrestrial dedicated feedstock supply systems. Under these scenarios, open-pond microalgae production is projected to use 1.2 million ha of private pastureland, while terrestrial dedicated feedstock supply systems would use 14.0 million ha of private pastureland. A spatial meta-analysis indicates that potential competition for land under these scenarios would be concentrated in 110 counties, containing 1.0 and 1.7 million hectares of algal and terrestrial dedicated feedstock production, respectively. A land competition index applied to these 110 counties suggests that 38 to 59 counties could experience competition for upwards of 40% of a county’s pastureland. However, this combined 2.7 million ha represents only 2%-5% of total pastureland in the U.S., with the remaining 12.5 million ha of algal or terrestrial dedicated feedstock production on pastureland in non-competing areas.

agricultural policy analysis↗
DOE OSTI2024

Geospatial characterization of low-temperature heating and cooling demand in residential, commercial, manufacturing, agricultural, and data center sectors for potential geothermal applications in the United States

Thermal demand for heating and cooling has been predominantly supplied by fossil fuel combustion in the United States, although low-carbon alternatives are extensively available including geothermal, solar thermal, and waste heat. Here, this study analyzed end-use energy consumption, fuel expenditure, and data center commissioned power data to geospatially characterize the U.S. low-temperature heating and cooling demand at the county level in residential, commercial, manufacturing, agricultural, and data center sectors and understand potential opportunities for geothermal applications. In the analysis, the regional-scale energy consumption data was incorporated with system efficiencies to address actual demand and was then disaggregated with weighting factors to the county level. The results indicated that total low-temperature heating and cooling demand is 16.7 EJ, combining heating demand of 10.8 EJ and cooling demand of 5.9 EJ. Overall, 59.9 % (10 EJ) of the low-temperature heating and cooling demand occurred in the residential sector. The heating and cooling demand visualized in maps represented that the geospatial distribution of heating and cooling demand in the residential and commercial sectors is governed by the number of housing units and climate zone designations, while heating and cooling demand in the manufacturing, agricultural, and data center sectors is dependent on the number and location of facilities. The results also demonstrated that geothermal heat pumps are broadly used in the residential and commercial sectors for heating and cooling in the U.S. Midwest, South, and Northeast regions but are limited in the West, implying great decarbonization potential in the future.

15 GEOTHERMAL ENERGY↗
DOE OSTI2020

Calculated Reduction Potentials of Electrolyte Species in Lithium–Sulfur Batteries

In this work, reduction potentials of electrolyte molecules in the lithium–sulfur (Li/S) battery and their variations in several solvent environments are studied using the density functional theory method with Dunning’s triple-ζ correlation consistent basis set. Reliable reduction potential values are key for electrolyte additive design needed for suppressing polysulfide dissolution shuttle mechanism, resulting in poor cycle performance and severe self-discharge of the Li/S battery. Although isolated electrolyte molecules have reduction potentials outside the operating voltage range of the Li/S battery, complexation with other electrolyte species enables the electrolyte molecules to be reduced within the operating voltage range. Among the electrolyte species considered in this study, bis(fluorosulfonyl)imide (FSI – ) and fluoroethylene carbonate (FEC) yield reduction potentials within the expected range, suggesting the development of fluorine-containing additives as a promising line of research.

25 ENERGY STORAGE↗
DOE OSTI2018

Evaluating Water Reactivity at Silica Surfaces Using Reactive Potentials

Understanding the interactions between amorphous silica surfaces and water provides insight into material degradation of silicate glasses and minerals in aqueous environment. Molecular dynamics (MD) simulations of water and nanometer sized silica structures were used in this work to evaluate the reactivity of flat silica surface and surfaces with curvature. We compared two dissociable water/silica potentials, namely the Reactive Force Field (ReaxFF) and the Mahadevan–Garofalini water/silica force field (MGFF) that have been in development over the past decade, to study their performance in simulating bulk water as well as silica–water interactions. Significant differences in the properties of bulk water as well as surface interactions were observed between the two types of potentials, as well in the same potential type with two parametrizations for ReaxFF, suggesting a need for improvement of the existing water/silica ReaxFF potentials. Our simulation results show that a majority of the silanols were formed by reactions between water and strained siloxane bonds that mainly exist on the surface of amorphous silica, within a few nanoseconds of the simulation time scale, in agreement with previous studies. Effect of surface curvature on the reactivity with water was investigated. Our results indicate that defect concentration at the surface bears a strong correlation to the concentration of silanols (Si–OH) that eventually form. We observe undercoordinated Si’s at the surface that are attacked by water before the hydrolysis reaction of the siloxane bonds and demonstrate possible mechanisms of water reacting with these undercoordinated Si’s. Furthermore, we also find that the method of generating surfaces in simulation determines the defect concentration and hence influences the reactivity of the amorphous silica surface.

36 MATERIALS SCIENCE↗
DOE OSTI2015

High-Potential Electrocatalytic O2 Reduction with Nitroxyl / NOx Mediators: Implications for Fuel Cells and Aerobic Oxidation Catalysis

Efficient reduction of O2 to water is a central challenge in energy conversion and aerobic oxidation catalysis. In the present study, we investigate the electrochemical reduction of O2 with soluble organic nitroxyl and nitrogen oxide (NOx) mediators. When used alone, neither organic nitroxyls, such as TEMPO (2,2,6,6-tetramethyl-1-piperidinyl-N-oxyl), nor NOx species, such as sodium nitrite, are effective mediators of electrochemical O2 reduction. The combination of nitroxyl/NOx species, however, mediates sustained O2 reduction at electrochemical potentials of 0.19–0.33 V (vs. Fc/Fc+) in acetonitrile containing trifluoroacetic acid. Mechanistic analysis of the coupled redox reactions supports a process in which the nitrogen oxide catalyst drives aerobic oxidation of a nitroxyl mediator to an oxoammonium species, which then is reduced back to the nitroxyl at the cathode. The electrolysis potential is dictated by the oxoammonium/nitroxyl reduction potential. The high potentials observed with this ORR system benefit from the mechanism-based specificity for four-electron reduction of oxygen to water mediated by NOx species, together with kinetically efficient reduction of oxidized NOx species by TEMPO and other organic nitroxyls. This research was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center, funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences.

Gerken, James B.↗
DOE OSTI2015

Derivation of an optical potential for statically deformed rare-earth nuclei from a global spherical potential

The coupled-channel theory is a natural way of treating nonelastic channels, in particular those arising from collective excitations characterized by nuclear deformations. A proper treatment of such excitations is often essential to the accurate description of experimental nuclear-reaction data and to the prediction of a wide variety of scattering observables. Stimulated by recent work substantiating the near validity of the adiabatic approximation in coupled-channel calculations for scattering on statically deformed nuclei, we explore the possibility of generalizing a global spherical optical model potential (OMP) to make it usable in coupled-channel calculations on this class of nuclei. To do this, we have deformed the Koning-Delaroche global spherical potential for neutrons, coupling a sufficient number of states of the ground state band to ensure convergence. We present an extensive study of the effects of collective couplings and nuclear deformations on integrated cross sections as well as on angular distributions for neutron-induced reactions on statically deformed nuclei in the rare-earth region. We choose isotopes of three rare-earth elements (Gd, Ho, W), which are known to be nearly perfect rotors, to exemplify the results of the proposed method. Predictions from our model for total, elastic and inelastic cross sections, as well as for elastic and inelastic angular distributions, are in reasonable agreement with measured experimental data. In conclusion, these results suggest that the deformed Koning-Delaroche potential provides a useful regional neutron optical potential for the statically deformed rare earth nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Interplay of waves and eddies in rotating stratified turbulence and the link with kinetic-potential energy partition

The interplay between waves and eddies in stably stratified rotating flows is investigated by means of world-class direct numerical simulations using up to 3072 3 grid points. Strikingly, we find that the shift from vortex- to wave-dominated dynamics occurs at a wave number kR which does not depend on the Reynolds number, suggesting that the partition of energy between wave and vortical modes is not sensitive to the development of turbulence at the smaller scales. Additionally, we also show that k R is comparable to the wave number at which exchanges between kinetic and potential modes stabilize at close to equipartition, emphasizing the role of potential energy, as conjectured in the atmosphere and the oceans. Moreover, k R varies as the inverse of the Froude number as explained by the scaling prediction proposed, consistently with recent observations and modeling of the Mesosphere–Lower Thermosphere and of the ocean.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Techno-Economic Analysis and Market Potential of Geological Thermal Energy Storage (GeoTES) Charged With Solar Thermal and Heat Pumps into Depleted Oil/Gas Reservoirs and Shallow Reservoirs: A Technology Overview: Preprint

Depleted oil/gas reservoirs represent a waste of underground resources and investments of drilling, and also a potential risk to the earth's environment. Geologic thermal energy storage (GeoTES) is proposed as a solution to convert depleted oil/gas reservoirs into long-term seasonal energy storage. GeoTES can be hybridized with other techniques for viable commercial deployment, such as 1) concentrating solar power (CSP) collectors and 2) heat pumps with excess renewable energy. Here, a technology overview is given on the two GeoTES technologies, which includes system overview, techno-economic models, and case study. Both GeoTES technologies show great potential in the economics of individual project deployment and applicability across the US.

concentrating solar power↗
DOE OSTI2026

Southern Company Services: Project 2: Tall Tower Wind Technical Potential for the Southeast (Modifications 4, 5), Project 4: Offshore Wind Potential for Southern Company Services (Modifications 7, 8)

Project 2: The National Laboratory of the Rockies (NLR) and Southern Company Services (SCS) seek to establish an agreement to assess the technical potential for wind energy in the Southeastern U.S. SCS has requested that NLR conduct a detailed assessment of system performance, available capacity, transmission distance, and levelized cost of electricity (LCOE) at turbine hub heights of 100m to 160m within the SCS service territory. NLR will also provide an assessment of utility photovoltaic (PV) technical potential within the SCS service territory. NLR has unique modeling capabilities to assist SCS with high spatial and temporal resolution assessment of wind and PV technical potential, considering geospatial constraints. Project 4: NLR and SCS seek to develop a spatially explicit techno-economic assessment for offshore wind energy in the Southeastern U.S. The analysis aims to characterize the regional sensitivities of offshore wind plant costs and performance, underwater cabling, potential siting constraints, and landfall spur transmission costs.

17 WIND ENERGY↗