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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling

Large-scale simulations with complex electron interactions remain one of the greatest challenges for atomistic modelling. Although classical force fields often fail to describe the coupling between electronic states and ionic rearrangements, the more accurate ab initio molecular dynamics suffers from computational complexity that prevents long-time and large-scale simulations, which are essential to study technologically relevant phenomena. Here we present the Crystal Hamiltonian Graph Neural Network (CHGNet), a graph neural network-based machine-learning interatomic potential (MLIP) that models the universal potential energy surface. CHGNet is pretrained on the energies, forces, stresses and magnetic moments from the Materials Project Trajectory Dataset, which consists of over 10 years of density functional theory calculations of more than 1.5 million inorganic structures. The explicit inclusion of magnetic moments enables CHGNet to learn and accurately represent the orbital occupancy of electrons, enhancing its capability to describe both atomic and electronic degrees of freedom. We demonstrate several applications of CHGNet in solid-state materials, including charge-informed molecular dynamics in Li x MnO 2 , the finite temperature phase diagram for Li x FePO 4 and Li diffusion in garnet conductors. We highlight the significance of charge information for capturing appropriate chemistry and provide insights into ionic systems with additional electronic degrees of freedom that cannot be observed by previous MLIPs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Surrogate Hessian accelerated structural optimization for stochastic electronic structure theories

In this work, we present an efficient energy-based method for structural optimization with stochastic electronic structure theories, such as diffusion quantum Monte Carlo (DMC). This method is based on robust line-search energy minimization in reduced parameter space, exploiting approximate but accurate Hessian information from a surrogate theory, such as density functional theory. The surrogate theory is also used to characterize the potential energy surface, allowing for simple but reliable ways to maximize statistical efficiency while retaining controllable accuracy. We demonstrate the method by finding the minimum DMC energy structures of the selected flake-like aromatic molecules, such as benzene, coronene, and ovalene, represented by 2, 6, and 19 structural parameters, respectively. In each case, the energy minimum is found within two parallel line-search iterations. The method is near-optimal for a line-search technique and suitable for a broad range of applications. It is easily generalized to any electronic structure method where forces and stresses are still under active development and implementation, such as diffusion Monte Carlo, auxiliary-field Monte Carlo, and stochastic configuration interaction, as well as deterministic approaches such as the random-phase approximation. Accurate and efficient means of geometry optimization could shed light on a broad class of materials and molecules, showing high sensitivity of induced properties to structural variables.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Plant Physiology Increases the Magnitude and Spread of the Transient Climate Response to CO 2 in CMIP6 Earth System Models

Increasing concentrations of CO 2 in the atmosphere influence climate both through CO 2 ’s role as a greenhouse gas and through its impact on plants. Plants respond to atmospheric CO 2 concentrations in several ways that can alter surface energy and water fluxes and thus surface climate, including changes in stomatal conductance, water use, and canopy leaf area. These plant physiological responses are already embedded in most Earth system models, and a robust literature demonstrates that they can affect global-scale temperature. However, the physiological contribution to transient warming has yet to be assessed systematically in Earth system models. Here this gap is addressed using carbon cycle simulations from phases 5 and 6 of the Coupled Model Intercomparison Project (CMIP) to isolate the radiative and physiological contributions to the transient climate response (TCR), which is defined as the change in globally averaged near-surface air temperature during the 20-yr window centered on the time of CO 2 doubling relative to preindustrial CO 2 concentrations. In CMIP6 models, the physiological effect contributes 0.12°C ( σ : 0.09°C; range: 0.02°–0.29°C) of warming to the TCR, corresponding to 6.1% of the full TCR ( σ : 3.8%; range: 1.4%–13.9%). Moreover, variation in the physiological contribution to the TCR across models contributes disproportionately more to the intermodel spread of TCR estimates than it does to the mean. The largest contribution of plant physiology to CO 2 -forced warming—and the intermodel spread in warming—occurs over land, especially in forested regions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Understanding Fracture Aperture and Permeability Evolution due to Carbonate Mineralization Utilizing 3D Printing

Caprock formations are a crucial part of subsurface-engineered systems. Composed largely of shale, caprocks act as natural barriers that prevent the upward migration of fluids, thereby ensuring the containment of stored substances in subsurface formations. Fractures in these formations are potential leakage pathways for stored fluids. Mineral precipitation reactions in these fractures, particularly calcite, can significantly restrict the fluid permeability, reducing leakage potential. However, predictive capabilities of mineral precipitation in fractures and associated permeability evolution are limited due to a lack of fundamental understanding of such reactions in natural samples, complicated by mineral heterogeneity and the complexity of the fracture structure. In this study, 3D-printed fracture samples are used to understand the impact of carbonate mineralization on fracture aperture and permeability evolution. Samples were printed using a digital light processing (DLP) 3D printer and commercial liquid resin. Calcite precipitation was first tested on printed 2D films before conducting plug flow column experiments aimed to understand fracture permeability changes due to mineral precipitation. Contact angle measurement and Fourier transform infrared (FTIR) spectroscopy on printed 2D films show evidence of a substantial amount of surface energy for calcite nucleation and precipitation. Surface topography analysis of printed fractured surfaces reveals comparable values, highlighting the high replicability of the printed samples. During the column experiments, the permeability reduces exponentially due to a decrease in fracture aperture. Reductions in fracture aperture estimated from effluent concentration and 3D X-ray computed tomography (CT) show comparable results. Moreover, 3D X-ray CT images suggest the impact of local flow velocities on precipitation. The insights gained from this research contribute to a deeper understanding of the permeability evolution due to carbonate mineralization in caprock formations.

3D printing↗
NASA NTRS1980

Theoretical considerations of soil retention

The performance of solar energy devices is adversely affected by surface soiling, and generally, the loss of performance increases with increases in the quantity of soil retained on their surfaces. To minimize performance losses caused by soiling, solar devices should not only be deployed in low soiling geographical areas, but employ surfaces or surfacing materials having low affinity for soil retention, maximum susceptibility to be naturally cleaned by wind, rain and snow, and to be readily cleanable by simple and inexpensive maintenance cleaning techniques. This article describes known and postulated mechanisms of soil retention on surfaces, and infers from these mechanisms that low soiling and easily cleanable surfaces should have low surface energy, and be hard, smooth, hydrophobic and chemically clean of sticky materials and water soluble salts.

Cuddihy, E. F.↗
NASA NTRS1984

Solar energy converter using surface plasma waves

Sunlight is dispersed over a diffraction grating formed on the surface of a conducting film on a substrate. The angular dispersion controls the effective grating period so that a matching spectrum of surface plasmons is excited for parallel processing on the conducting film. The resulting surface plasmons carry energy to an array of inelastic tunnel diodes. This solar energy converter does not require different materials for each frequency band, and sunlight is directly converted to electricity in an efficient manner by extracting more energy from the more energetic photons.

Anderson, L. M.↗
NASA NTRS1986

Optical model calculations of heavy-ion target fragmentation

The fragmentation of target nuclei by relativistic protons and heavy ions is described within the context of a simple abrasion-ablation-final-state interaction model. Abrasion is described by a quantum mechanical formalism utilizing an optical model potential approximation. Nuclear charge distributions of the excited prefragments are calculated by both a hypergeometric distribution and a method based upon the zero-point oscillations of the giant dipole resonance. Excitation energies are estimated from the excess surface energy resulting from the abrasion process and the additional energy deposited by frictional spectator interactions of the abraded nucleons. The ablation probabilities are obtained from the EVA-3 computer program. Isotope production cross sections for the spallation of copper targets by relativistic protons and for the fragmenting of carbon targets by relativistic carbon, neon, and iron projectiles are calculated and compared with available experimental data.

Townsend, L. W.↗
NASA NTRS1994

Ground-based measurement of surface temperature and thermal emissivity

Motorized cable systems for transporting infrared thermometers have been used successfully during several international field campaigns. Systems may be configured with as many as four thermal sensors up to 9 m above the surface, and traverse a 30 m transect. Ground and canopy temperatures are important for solving the surface energy balance. The spatial variability of surface temperature is often great, so that averaged point measurements result in highly inaccurate areal estimates. The cable systems are ideal for quantifying both temporal and spatial variabilities. Thermal emissivity is also necessary for deriving the absolute physical temperature, and measurements may be made with a portable measuring box.

Owe, M.↗
NASA NTRS2000

Experimental and Ab Initio Studies of the HDO Absorption Spectrum in the 13165-13500 1/cm Spectral Region

The HDO absorption spectrum has been recorded in the 13165 - 13500 cm(exp-1) spectral region by Intracavity Laser Absorption Spectroscopy. The spectrum (615 lines), dominated by the 2n2 + 3n3 and n1+3n3 bands was assigned and modeled leading to the derivation of 196 accurate energy levels of the (103) and (023) vibrational states. Finally, 150 of these levels have been reproduced by an effective Hamiltonian involving two vibrational dark states interacting with the (023) and ( 103) bright states. The rms deviation achieved by variation of 28 parameters is 0.05-1 cm, compared to an averaged experimental uncertainty of 0.007-1 cm, indicating the limit of validity of the effective Hamiltonian approach for HDO at high vibrational excitation. The predictions of previous ab initio calculations of the HDO spectrum were extensively used in the assignment process. The particular spectral region under consideration has been used to test and discuss the improvements of new ab initio calculations recently performed on the basis of the same potential energy surface but with an improved dipole moment surface. The improvements concern both the energy levels and the line intensities. In particular, the strong hybrid character of the n1+3n3 band is very well accounted for by the the new ab initio calculations.

Schwenke, David↗
NASA NTRS1996

Properties of Diamond and Diamond-Like Clusters in Nanometric Dimensions

Variations in materials properties of small clusters of nanometric dimensions were investigated. Investigations were carried out for diamond and diamond-like particles in spherical shapes. Calculations were performed for clusters containing over 1000 carbon atoms. Results indicate that as the cluster size diminishes, (i) the average cohesive energy becomes weaker, (ii) the excess surface energy increases, and (iii) the value for stiffness decreases.

Halicioglu, Timur↗
NASA NTRS2011

A Review of Global Satellite-Derived Snow Products

Snow cover over the Northern Hemisphere plays a crucial role in the Earth's hydrology and surface energy balance, and modulates feedbacks that control variations of global climate. While many of these variations are associated with exchanges of energy and mass between the land surface and the atmosphere, other expected changes are likely to propagate downstream and affect oceanic processes in coastal zones. For example, a large component of the freshwater flux into the Arctic Ocean comes from snow melt. The timing and magnitude of this flux affects biological and thermodynamic processes in the Arctic Ocean, and potentially across the globe through their impact on North Atlantic Deep Water formation. Several recent global remotely sensed products provide information at unprecedented temporal, spatial, and spectral resolutions. In this article we review the theoretical underpinnings and characteristics of three key products. We also demonstrate the seasonal and spatial patterns of agreement and disagreement amongst them, and discuss current and future directions in their application and development. Though there is general agreement amongst these products, there can be disagreement over certain geographic regions and under conditions of ephemeral, patchy and melting snow.

Frei, Allan↗
NASA NTRS2011

A Review of Global Satellite-Derived Snow Products

Snow cover over the Northern Hemisphere plays a crucial role in the Earth s hydrology and surface energy balance, and modulates feedbacks that control variations of global climate. While many of these variations are associated with exchanges of energy and mass between the land surface and the atmosphere, other expected changes are likely to propagate downstream and affect oceanic processes in coastal zones. For example, a large component of the freshwater flux into the Arctic Ocean comes from snow melt. The timing and magnitude of this flux affects biological and thermodynamic processes in the Arctic Ocean, and potentially across the globe through their impact on North Atlantic Deep Water formation. Several recent global remotely sensed products provide information at unprecedented temporal, spatial, and spectral resolutions. In this article we review the theoretical underpinnings and characteristics of three key products. We also demonstrate the seasonal and spatial patterns of agreement and disagreement amongst them, and discuss current and future directions in their application and development. Though there is general agreement amongst these products, there can be disagreement over certain geographic regions and under conditions of ephemeral, patchy and melting snow

Frei, Allan↗
NASA NTRS2012

A Review of Global Satellite-derived Snow Products

Snow cover over the Northern Hemisphere plays a crucial role in the Earth's hydrology and surface energy balance, and modulates feedbacks that control variations of global climate. While many of these variations are associated with exchanges of energy and mass between the land surface and the atmosphere, other expected changes are likely to propagate downstream and affect oceanic processes in coastal zones. For example, a large component of the freshwater flux into the Arctic Ocean comes from snow melt. The timing and magnitude of this flux affects biological and thermodynamic processes in the Arctic Ocean, and potentially across the globe through their impact on North Atlantic Deep Water formation. Several recent global remotely sensed products provide information at unprecedented temporal, spatial, and spectral resolutions. In this article we review the theoretical underpinnings and characteristics of three key products. We also demonstrate the seasonal and spatial patterns of agreement and disagreement amongst them, and discuss current and future directions in their application and development. Though there is general agreement amongst these products, there can be disagreement over certain geographic regions and under conditions of ephemeral, patchy and melting snow.

Frei, Allan↗
NASA NTRS2018

Projecting Climate and Land Use Change Impacts on Actual Evapotranspiration for the Narmada River Basin in Central India in the Future

Assessment of actual evapotranspiration (ET) is essential as it controls the exchange of water and heat energy between the atmosphere and land surface. ET also influences the available water resources and assists in the crop water assessment in agricultural areas. This study involves the assessment of spatial distribution of seasonal and annual ET using Surface Energy Balance Algorithm for Land (SEBAL) and provides an estimation of future changes in ET due to land use and climate change for a portion of the Narmada river basin in Central India. Climate change effects on future ET are assessed using the ACCESS1-0 model of CMIP5. A Markov Chain model estimated future land use based on the probability of changes in the past. The ET analysis is carried out for the years 2009-2011. The results indicate variation in the seasonal ET with the changed land use. High ET is observed over forest areas and crop lands, but ET decreases over crop lands after harvest. The overall annual ET is high over water bodies and forest areas. ET is high in the premonsoon season over the water bodies and decreases in the winter. Future ET in the 2020s, 2030s, 2040s, and 2050s is shown with respect to land use and climate changes that project a gradual decrease due to the constant removal of the forest areas. The lowest ET is projected in 2050. Individual impact of land use change projects decreases in ET from 1990 to 2050, while climate change effect projects increases in ET in the future due to rises in temperature. However, the combined impacts of land use and climate changes indicate a decrease in ET in the future.

Kundu, Sananda↗
DOE OSTI2022

The many-body expansion for metals. I. The alkaline earth metals Be, Mg, and Ca

We examine the many-body expansion (MBE) for alkaline earth metal clusters, Be n , Mg n , Ca n ( n = 4, 5, 6), at the Møller–Plesset second order perturbation theory, coupled-cluster singles and doubles with perturbative triples, multi-reference perturbation theory, and multi-reference configuration interaction levels of theory. The magnitude of each term in the MBE is evaluated for several geometrical configurations. We find that the behavior of the MBE for these clusters depends strongly on the geometrical arrangement and, to a lesser extent, on the level of theory used. Another factor that affects the MBE is the in situ (ground or excited) electronic state of the individual atoms in the cluster. For most geometries, the three-body term is the largest, followed by a steady decrease in absolute energy for subsequent terms. Though these systems exhibit non-negligible multi-reference effects, there was little qualitative difference in the MBE when employing single vs multi-reference methods. Useful insights into the connectivity and stability of these clusters have been drawn from the respective potential energy surfaces and quasi-atomic orbitals for the various dimers, trimers, and tetramers. Through these analyses, we investigate the similarities and differences in the binding energies of different-sized clusters for these metals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Surface temperature comparison of the Arctic winter MOSAiC observations, ERA5 reanalysis, and MODIS satellite retrieval

Atmospheric model systems, such as those used for weather forecast and reanalysis production, often have significant and systematic errors in their representation of the Arctic surface energy budget and its components. The newly available observation data of the Multidisciplinary drifting Observatory for the Study of Arctic Climate (MOSAiC) expedition (2019/2020) enable a range of model analyses and validation in order to advance our understanding of potential model deficiencies. In the present study, we analyze deficiencies in the surface radiative energy budget over Arctic sea ice in the ERA5 global atmospheric reanalysis by comparing against the winter MOSAiC campaign data, as well as, a pan-Arctic level-2 MODIS ice surface temperature remote sensing product. We find that ERA5 can simulate the timing of radiatively clear periods, though it is not able to distinguish the two observed radiative Arctic winter states, radiatively clear and opaquely cloudy, in the distribution of the net surface radiative budget. The ERA5 surface temperature over Arctic sea ice has a conditional error with a positive bias in radiatively clear conditions and a negative bias in opaquely cloudy conditions. The mean surface temperature error is 4°C for radiatively clear situations at MOSAiC and up to 15°C in some parts of the Arctic. The spatial variability of the surface temperature, given by 4 observation sites at MOSAiC, is not captured by ERA5 due to its spatial resolution but represented in the level-2 satellite product. The sensitivity analysis of possible error sources, using satellite products of snow depth and sea ice thickness, shows that the positive surface temperature errors during radiatively clear events are, to a large extent, caused by insufficient sea ice thickness and snow depth representation in the reanalysis system. A positive bias characterizes regions with ice thickness greater than 1.5 m, while the negative bias for thinner ice is partly compensated by the effect of snow.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2001

Interfacial Surgery Determination of Succinonitrile and Succinonitrile-Acetone Alloy Using Surface Light Scattering Spectrometer

The objectives of this ground based research is to measure the liquid/vapor interfacial surface energies of succinonitrile (SCN) and alloys of succinonitrile and acetone using Surface Light Scattering Spectrometer. Liquid/vapor interfacial energy measurements will be made near and above the melting point and are the primary goal of this proposal. A measurement of viscosity also results from the Surface Light Scattering technique employed. Interfacial free energies between the phases enters into many analysis of phase transformation and flow, including nucleation, dendritic growth, interface stability, Ostwald ripening, and Marangoni flow. Succirionitrile (SCN) is useful as a model for the study of metal solidification, although it is an organic material, it has a BCC crystal structure and solidifies dendriticly like a metal. It is also transparent and has a low melting point (58.08 C). Succinonitrile has been and is being used extensively in NASAs Microgravity Materials Science and Fluid Physics programs and as well as in several ground-based and microgravity studies including the Isothermal Dendritic Growth Experiment (IDGE) due to Glicksman and coworkers and subsequently in several theoretical and numerical studies of dendritic growth. Previous measurements of succinonitrile (SCN) and alloys of succinonitrile and acetone surface tensions are extremely limited. We believe the data sought through this proposal have significant basic physical property data value and thus the work proposed will provide needed data in support of NASAs Microgravity program research.

Tin, Padetha↗