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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Methods in PES-Learn: Direct-Fit Machine Learning of Born–Oppenheimer Potential Energy Surfaces

The release of PES-L EARN version 1.0 as an open-source software package for the automatic construction of machine learning models of semi-global molecular potential energy surfaces (PESs) is presented. Improvements to PES-L EARN ’s interoperability are stressed with new Python API that simplifies workflows for PES construction via interaction with QCSchema input and output infrastructure. In addition, a new machine learning method is introduced to PES-L EARN : kernel ridge regression (KRR). The capabilities of KRR are emphasized with examination of select semi-global PESs. All machine learning methods available in PES-L EARN are benchmarked with benzene and ethanol datasets from the rMD17 database to illustrate PES-L EARN ’s performance ability. Fitting performance and timings are assessed for both systems. Finally, the ability to predict gradients with neural network models is presented and benchmarked with ethanol and benzene. PES-L EARN is an active project and welcomes community suggestions and contributions.

kernel ridge regression↗
DOE OSTI2025

RANGE: A robust adaptive nature-inspired global explorer of potential energy surfaces

With the growing demand for realistic representations of chemical structures and the advent of exascale computing, the intelligent sampling of potential energy surfaces and efficient identification of global minima have become more essential but also more feasible. Building on prior studies demonstrating the efficiency of the Artificial Bee Colony (ABC) swarm intelligence algorithm, we report a hybrid metaheuristic framework that integrates the adaptive exploration capabilities of ABC coupled with the exploitation strengths of genetic algorithms (GA) in a scalable, Python-based implementation. The resulting tool, RANGE (Robust Adaptive Nature-inspired Global Explorer), provides seamless interfaces to multiple potential energy evaluators, either directly or via widely used Python libraries, and is designed for high-performance computing environments. We describe the implementation details of RANGE and evaluate its performance, relative to ABC- or GA-alone based algorithms, on a variety of chemical systems, including molecular clusters and heterogeneous surfaces. In conclusion, our results demonstrate RANGE’s efficiency, robustness, and broad applicability in addressing challenging global optimization problems in computational chemistry and materials science.

Algorithms and data structure↗
NASA NTRS1989

Mapping surface energy balance components by combining Landsat Thematic Mapper and ground-based meteorological data

Surface energy balance components were evaluated by combining satellite-based spectral data with on-site measurements of solar irradiance, air temperature, wind speed, and vapor pressure. Maps of latent heat flux density and net radiant flux density were produced using Landsat TM data for three dates. The TM-based estimates differed from Bowen-ratio and aircraft-based estimates by less than 12 percent over mature fields of cotton, wheat, and alfalfa.

Moran, M. Susan↗
NASA NTRS1990

An inter-comparison of surface energy flux measurement systems used during FIFE, 1987

During the first International Satellite Land Surface Climatology Program Field Experiment (FIFE-87), surface energy fluxes were measured at 22 flux sites by nine groups of scientists using different measuring systems. A rover Bowen ratio station was taken to nearly all the flux stations to serve as a reference for estimating the instrument related differences. The rover system was installed within a few meters from the host instrument of a site. Net radiation, Bowen ratio, and latent heat fluxes were compared between the rover and the host for the stations visited. Linear regression analysis was used to examine the relationship between rover measurements and host measurements. These inter-comparisons are needed to examine the influence of instrumentation on measurement uncertainty. Highly significant effects of instrument type were detected from these comparisons. Instruments of the same type showed average differences of less than 5 percent for net radiation, 10 percent for Bowen ratio, and 6 percent for latent heat flux. The corresponding average differences for different types of instruments can be up to 10, 30, and 20 percent respectively. The Didcot net radiometer gave higher net radiation while the Swissteco type showed lower values, as compared to the corrected REBS model. The 4-way components methed and the Thornswaite type give similar values to the REBS. The SERBS type Bowen ratio systems exhibit slightly lower Bowen ratios and thus higher latent heat fluxes, compared to the AZET systems. Eddy correlation systems showed slightly lower latent heat flux in comparison to the Bowen ratio systems.

Nie, D.↗
DOE OSTI2021

Mexican-hat potential energy surface in two-dimensional III 2 -VI 3 materials and the importance of entropy barrier in ultrafast reversible ferroelectric phase change

First-principles calculations reveal a Mexican-hat potential energy surface (PES) for two-dimensional (2D) In 2 Se 3 . This unique PES leads to a pseudo-centrosymmetric paraelectric β phase that resolves the current controversy between theory and experiment. We further show that while the α-to-β (ferroelectric-to-paraelectric) phase transition is fast and coherent, assisted by an in-plane shear phonon mode, a random distribution of the atoms in the trough of the PES acts as an entropy barrier against the reverse β-to-α transition. This will be the origin of the speed limitation of current In 2 Se 3 ferroelectric devices. Furthermore, if one orders the β phase (due to the formation of in-plane ferroelectric domains), the reverse transition can take place within tens of picoseconds in the presence of a perpendicular electric field. Finally, the Mexican-hat PES is a general feature for the entire family of 2D III 2 -VI 3 materials. Our finding offers a critical physical picture in controlling the ultrafast reversible phase transition in 2D In 2 Se 3 and other III 2 -VI 3 materials, which will benefit their practical industrial development for advanced ferroelectric devices.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Ab Initio Bulk Free Energy Surface of Proper Ferroelectrics

We report a systematic and accurate approach for deriving the bulk free energy surface (FES), a function of temperature, polarization, and strain, from the first-principles density functional theory (DFT) of proper ferroelectrics. The core of our approach is the metadynamics algorithm that extracts the polarization dependence of the FES from all-atom molecular dynamics simulations without an a priori ansatz. The rest of the FES is derived from the metadynamics trajectories that span the relevant phase space. We demonstrate our approach in the case of lead titanate. The errors across the phase transition, due to DFT numerics, all-atom molecular dynamics, and free energy evaluation by enhanced sampling, can be systematically controlled and are of the order of 1 meV/atom. The accuracy of the resulting ab initio FES is only limited by the adopted functional approximation of DFT.

Xie, Pinchen [Lawrence Berkeley National Laborator↗
NASA NTRS1993

Multilayer Relaxation and Surface Energies of FCC and BCC Metals Using Equivalent Crystal Theory

The multilayer relaxation of fcc and bcc metal surfaces is calculated using equivalent crystal theory. The results for changes in interplanar spacings of planes close to the surface and the ensuing surface energies are discussed in reference to other theoretical results and compared to available experimental data. The calculation includes high-index surfaces for which no other theoretical results are known.

Rodriguez, Agustin M.↗
DOE OSTI2022

A simple framework to characterize land aridity based on surface energy partitioning regimes

Land aridity is often characterized by the aridity index (AI), which does not account for land surface water-energy interactions that are crucially important in determining regional climate. Such interactions can be captured by the evaporative fraction (EF, ratio of evapotranspiration to available energy) regimes. As EF is subject to energy and water limitations in humid and dry areas, respectively, EF regimes may be used to characterize land aridity to account for the influence of complex land characteristics and their impact on water availability. Here, we propose a simple framework to characterize land aridity by statistically ranking the coupling strength between EF and surface energy and water terms. The framework is demonstrated using gridded data and compared with AI over the U.S. and China. Results show that regionalization of aridity zones based on EF regimes and a two-tiered classification scheme may provide information such as surface energy and water variability complementary to the background aridity depicted by AI, with implications for extreme events.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1992

Application of self-preservation in the diurnal evolution of the surface energy budget to determine daily evaporation

Evaporation from natural land surfaces often exhibits a strong variation during the course of a day, mostly in response to the daily variation of radiative energy input at the surface. This makes it difficult to derive the total daily evaporation, when only one or a few instantaneous estimates of evaporation are available. It is often possible to resolve this difficulty by assuming self-preservation in the diurnal evolution of the surface energy budget. Thus if the relative partition of total incoming energy flux among the different components remains the same, the ratio of latent heat flux and any other flux component can be taken as constant through the day. This concept of constant flux ratios is tested by means of data obtained during the First ISLSCP Field Experiment; the instantaneous evaporation values were calculated by means of the atmospheric boundary layer bulk similarity approach with radiosonde profiles and radiative surface temperatures. Good results were obtained for evaporative flux ratios with available energy flux, with net radiation, and with incoming shortwave radiation.

Brutsaert, Wilfried↗
NASA NTRS1990

Components of surface energy balance in a temperate grassland ecosystem

Eddy correlation measurements of moisture, heat, and momentum fluxes were made at a tall grassland site in Kansas during the First International Satellite Land Surface Climatology Project Field Experiment. The fluxes, stomatal conductance, and leaf water potential of three grass species are reported. The species are big bluestem, indiangrass, and switchgrass. The daily and seasonal variation in the components of the surface energy balance and the aerodynamic and canopy surface conductances for prairie vegetation are examined.

Kim, Joon↗
DOE OSTI2026

Surface Energy Modulated Self‐Assembly of Percolative Gallium Nanodroplet Films for Stretchable Electronics

Advancements in soft robotics and wearable technologies have led to an increased need for flexible and stretchable electronic systems. Liquid metals like Gallium (Ga) and its alloys offer high potential in the field of stretchable electronics and photonics due to their inherent high conductivity and malleability. However, their high surface tension and native oxide formation hinder uniform wetting and continuous film formation to get conducting films. Here, we report a fabrication strategy to realize electrically conductive Ga thin films with effective thicknesses around 100 nm on polymeric and elastomeric substrates. By enhancing the surface energy of the elastomer, we create uniform Ga nanodroplets capable of sustaining stretchability up to 200% strain. Our devices exhibit electronic conduction primarily through tunneling and display strain tunable piezoresistive characteristics, which are explained using Kirchhoff's resistive network and Simmon's analytical tunneling current model. To showcase the device's capability in fields of stretchable electronics, we demonstrate several functional prototypes, including flexible devices integrated with Light Emitting Diodes (LEDs), curvature and pressure sensors, and soft robotic grippers capable of sensing object curvature. The demonstrated devices highlight the potential of this approach for scalable integration of stretchable electronics in soft robotic and wearable platforms.

42 ENGINEERING↗
NASA NTRS1991

Converged three-dimensional quantum mechanical reaction probabilities for the F + H2 reaction on a potential energy surface with realistic entrance and exit channels and comparisons to results for three other surfaces

Accurate three-dimensional quantum mechanical reaction probabilities are presented for the reaction F + H2 yields HF + H on the new global potential energy surface 5SEC for total angular momentum J = 0 over a range of translational energies from 0.15 to 4.6 kcal/mol. It is found that the v-prime = 3 HF vibrational product state has a threshold as low as for v-prime = 2.

Lynch, Gillian C.↗
NASA NTRS1997

An Accurate Potential Energy Surface for H2O

We have carried out extensive high quality ab initio electronic structure calculations of the ground state potential energy surface (PES) and dipole moment function (DMF) for H2O. A small adjustment is made to the PES to improve the agreement of line positions from theory and experiment. The theoretical line positions are obtained from variational ro-vibrational calculations using the exact kinetic energy operator. For the lines being fitted, the root-mean-square error was reduced from 6.9 to 0.08 /cm. We were then able to match 30,092 of the 30,117 lines from the HITRAN 96 data base to theoretical lines, and 80% of the line positions differed less than 0.1 /cm. About 3% of the line positions in the experimental data base appear to be incorrect. Theory predicts the existence of many additional weak lines with intensities above the cutoff used in the data base. To obtain results of similar accuracy for HDO, a mass dependent correction to the PH is introduced and is parameterized by simultaneously fitting line positions for HDO and D2O. The mass dependent PH has good predictive value for T2O and HTO. Nonadiabatic effects are not explicitly included. Line strengths for vibrational bands summed over rotational levels usually agree well between theory and experiment, but individual line strengths can differ greatly. A high temperature line list containing about 380 million lines has been generated using the present PES and DMF

Schwenke, David W.↗
NASA NTRS1995

A New Potential Energy Surface for N+O2: Is There an NOO Minimum?

We report a new calculation of the N+02 potential energy surface using complete active space self-consistent field internally contracted configuration interaction with the Dunning correlation consistent basis sets. The peroxy isomer of N02 is found to be a very shallow minimum separated from NO+O by a barrier of only 0.3 kcal/mol (excluding zero-point effects). The entrance channel barrier height is estimated to be 8.6 kcal/mol for ICCI+Q calculations correlating all but the Ols and N1s electrons with a cc-p VQZ basis set.

Walch, Stephen P.↗
NASA NTRS1996

Ab initio Potential-Energy Surfaces and Electron-Spin-Exchange Cross Sections for H-O2 Interactions

Accurate quartet- and doublet-state potential-energy surfaces for the interaction of a hydrogen atom and an oxygen molecule in their ground states have been determined from an ab initio calculation using large-basis sets and the internally contracted multireference configuration interaction method. These potential surfaces have been used to calculate the H-O2 electron-spin-exchange cross section; the square root of the cross section (in a(sub 0)), not taking into account inelastic effects, can be obtained approximately from the expressions 2.390E(sup -1/6) and 5.266-0.708 log10(E) at low and high collision energies E (in E(sub h)), respectively. These functional forms, as well as the oscillatory structure of the cross section found at high energies, are expected from the nature of the interaction energy. The mean cross section (the cross section averaged over a Maxwellian velocity distribution) agrees reasonably well with the results of measurements.

Stallcop, James R.↗
DOE OSTI2023

Surface Energy Dynamics and Canopy Structural Properties in Intact and Disturbed Forests in the Southern Amazon

The Brazilian Amazon has been a focus of land development with large swaths of forests converted to agriculture. Forest degradation by selective logging and fires has accompanied the agricultural frontier and has resulted in significant impacts on Amazonian ecosystems. Changes in forest structure resulting from forest disturbances have large impacts on the surface energy balance, including on land surface temperature (LST) and evapotranspiration (ET). This study's objective is to assess the effects of forest disturbances on water fluxes and forest structure in a transitional forest site in the Southern Amazon. We used ET and LST products from MODIS and Landsat 8 and GEDI-derived forest structure data to address our research questions. We found that disturbances induced seasonal water stress, more pronounced in croplands/pastures than in forests (differences up to 20% in the dry season), and more pronounced in second-growth and recently burned areas than in logged and intact forests (differences up to 12% in the dry season). Moreover, ET and LST were negatively related, with more consistent relationships across disturbance classes in the dry season (R 2 : 0.41–0.87) than in the wet season (R 2 : 0.18–0.49). Forest and cropland or pasture classes showed contrasting relationships in the dry season. Finally, we found that forest structure exhibited stronger relationships with ET and LST in the most disturbed forests (R 2 : 0.01–0.43) than in the least disturbed forests (R 2 < 0.05). Our findings help to elucidate degraded forests functioning under a changing climate and to improve estimates of water and energy fluxes in Amazonian degraded forests.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Comprehensive Kinetics on the C 7 H 7 Potential Energy Surface under Combustion Conditions

The automated kinetics workflow code, KinBot, was used to explore and characterize the regions of the C 7 H 7 potential energy surface that are relevant to combustion environments and especially soot inception. We first explored the lowest-energy region, which includes the benzyl, fulvenallene + H, and cyclopentadienyl + acetylene entry points. We then expanded the model to include two higher-energy entry points, vinylpropargyl + acetylene and vinylacetylene + propargyl. The automated search was able to uncover the pathways from the literature. In addition, three important new routes were discovered: a lower-energy pathway connecting benzyl with vinylcyclopentadienyl, a decomposition mechanism from benzyl that results in side-chain hydrogen atom loss to produce fulvenallene + H, and shorter and lower energy routes to the dimethylene-cyclopentenyl intermediates. We systematically reduced the extended model to a chemically relevant domain composed of 63 wells, 10 bimolecular products, 87 barriers, and 1 barrierless channel and constructed a master equation using the CCSD(T)-F12a/cc-pVTZ//ωB97X-D/6-311++G(d,p) level of theory to provide rate coefficients for chemical modeling. Our calculated rate coefficients show excellent agreement with measured ones. We also simulated concentration profiles and calculated branching fractions from the important entry points to provide an interpretation of this important chemical landscape.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Theoretical characterization of the 5Pi and 3Pi potential energy surfaces for NH + O yields N + OH

The reactant, product, and saddle point regions of the 5Pi and 3Pi potential energy surfaces for the reaction NH + O yields N + OH have been characterized using complete active space self consistent field/externally contracted configuration interaction calculations with large atomic natural orbital basis sets. The computed barrier heights are 5.6 and 11.7 kcal/mol on the 5Pi and 3Pi surfaces, respectively. Transition state theory with an Eckart tunneling correction is used to estimate the rate constant on the 5Pi surface.

Walch, Stephen P.↗