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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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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↗
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↗
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↗
DOE OSTI2024

Inelastic Triatom-Atom Quantum Close-Coupling Dynamics in Full Dimensionality: All Rovibrational Mode Quenching of Water Due to the H Impact on a Six-Dimensional Potential Energy Surface

The rovibrational level populations, and subsequent emission in various astrophysical environments, are driven by inelastic collision processes. The available rovibrational rate coefficients for water have been calculated using a number of approximations. We present a numerically exact calculation for the rovibrational quenching for all water vibrational modes due to collisions with atomic hydrogen. The scattering theory implements a quantum close-coupling (CC) method on a high level ab initio six-dimensional (6D) potential energy surface (PES). Total rovibrational quenching cross sections for excited bending levels were compared with earlier results on a 4D PES with the rigid-bender closecoupling (RBCC) approximation. General agreement between 6D-CC and 4DRBCC calculations are found, but differences are evident including the energy and amplitude of low-energy orbiting resonances. Quenching cross sections from the symmetric and asymmetric stretch modes are provided for the first time. The current 6D-CC calculation provides accurate inelastic data needed for astrophysical modeling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Interplay of surface energy and rheology in biopolymer soil enhancement

Biopolymers such as xanthan gum (XG) and locust bean gum (LBG) hold great potential as eco-friendly alternative soil binders. In this work, we investigated the impact of XG/LBG mixtures on the unconfined compressive strength (UCS) of sand. The high strength of dry biopolymer/sand arises from the cohesion between solid polymer films and sand particles which supported by work of adhesion calculation and soil mechanics measurement. LBG exhibits much lower sand reinforcement efficacy because polymers unevenly distributed within sand matrix. The formation of a core-shell structure in LBG/sand is an interplay of surface free energy and viscoelastic properties of polymer solutions. This structure is altered when LBG mixed with XG at varying ratios as those physical properties changed due to the complexity of polymer chains association. By probing these factors, we aim to elucidate the role of surface energies and polymer physics in governing the strength of the sand/polymer network, thereby contributing to a more comprehensive understanding polymer-sand interface. The low strength of gels (G’ ∼10Pa) cannot solely account for the increased UCS of wet sand over 10 kPa. Instead, the high strength of biopolymer/sand is more likely derived from the granular particles with biopolymers as solid glue.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Formation of the oxyl’s potential energy surface by the spectral kinetics of a vibrational mode

One of the most reactive intermediates for oxidative reactions is the oxyl radical, an electron-deficient oxygen atom. The discovery of a new vibration upon photoexcitation of the oxygen evolution catalysis detected the oxyl radical at the SrTiO3 surface. The vibration was assigned to a motion of the sub-surface oxygen underneath the titanium oxyl (Ti–O●−) created upon hole transfer to (or electron extraction from) a hydroxylated surface site. Evidence for such an interfacial mode is derived from its spectral shape, which exhibited a Fano resonance—a coupling of a sharp normal mode to continuum excitations. Here, this Fano resonance is utilized to derive precise formation kinetics of the oxyl radical and its associated potential energy surface (PES). From the Fano lineshape, the formation kinetics are obtained from the anti-resonance (the kinetics of the coupling factor), the resonance (the kinetics of the coupled continuum excitations), and the frequency integrated spectrum (the kinetics of the normal mode’s cross-section). All three perspectives yield logistic function growth with a half-rise of 2.3 ± 0.3 ps and a time constant of 0.48 ± 0.09 ps. A non-equilibrium transient associated with photoexcitation is separated from the rise of the equilibrated PES. The logistic function characterizes the oxyl coverage at the very initial stages (t ∼ 0) to have an exponential growth rate that quickly decreases toward zero as a limiting coverage is reached. Such time-dependent reaction kinetics identify a dynamic activation barrier associated with the formation of a PES and quantify it for oxyl radical coverage.

Chemistry↗
DOE OSTI2026

Quantum scattering of HC 5 N and para -H 2 on a new potential energy surface

In the interstellar medium (ISM), non-local thermodynamic equilibrium situations are common due to low density, and one needs to consider the effect of molecular collisions in order to interpret the observations. Among the species detected in the ISM, cyanopolyynes, with the general molecular formula HC 2n+1 N (n = 1, 2, …), are characterized by large dipole moments and small rotational constants and constitute an indispensable class of candidates for the sensitive tracers of local density and temperature. We present a study of the collisional (de-) excitation of HC 5 N by para -H 2 (p-H 2 ) in its ground rotational state, namely HC 5 N ( j 1 ) + H 2 ( j 2 = 0) → HC 5 N (j$_1^′$) + H2 (j$_2^′$ = 0), where j 1 (or j$_1^′$) and j 2 (or j$_2^′$) denote the initial (or final) rotational quantum numbers of HC 5 N and H 2 , respectively. We performed the quantum scattering calculations at low collision energy using a new four-dimensional ab initio potential energy surface. In the regime where p-H 2 remains in its rotational ground state, converged cross sections did not require including excited rotational states of p-H 2 in the rotational basis. State-to-state cross sections were computed by means of the quantum-mechanical close-coupling (CC) method and the coupled states (CS) approximation, and rate coefficients for the first 61 levels of HC 5 N were computed for the first time up to 20 K with the CC approach and up to 50 K with the CS method. CC and CS results were found to agree well at temperatures up to 20 K. Finally, these data should allow a more accurate derivation of the HC 5 N abundance in molecular clouds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Pair wave function symmetry in UTe2 from zero-energy surface state visualization

Although nodal spin-triplet topological superconductivity appears probable in uranium ditelluride (UTe 2 ), its superconductive order parameter Δ k remains unestablished. In theory, a distinctive identifier would be the existence of a superconductive topological surface band, which could facilitate zero-energy Andreev tunneling to an s-wave superconductor and also distinguish a chiral from a nonchiral Δ k through enhanced s-wave proximity. In this study, we used s-wave superconductive scan tips and detected intense zero-energy Andreev conductance at the UTe 2 (0-11) termination surface. Imaging revealed subgap quasiparticle scattering interference signatures with a-axis orientation. The observed zero-energy Andreev peak splitting with enhanced s-wave proximity signifies that Δ k of UTe 2 is a nonchiral state: B 1u , B 2u , or B 3u . However, if the quasiparticle scattering along the a axis is internodal, then a nonchiral B 3u state is the most consistent for UTe 2 .

Gu, Qiangqiang [Cornell Univ., Ithaca, NY (United ↗
DOE OSTI2025

Observations of surface energy fluxes and meteorology in the seasonally snow-covered high-elevation East River watershed during SPLASH, 2021–2023

Abstract. From autumn 2021 through summer 2023, scientists from the National Oceanic and Atmospheric Administration (NOAA) and partners conducted the Study of Precipitation, the Lower Atmosphere, and Surface for Hydrometeorology (SPLASH) campaign in the East River watershed of Colorado. One objective of SPLASH was to observe the transfer of energy between the atmosphere and the surface, which was done at several locations. Two remote sites were chosen that did not have access to power utilities. These were along the valley floor near the East River in the vicinity of the unincorporated town of Gothic, Colorado. Energy balance measurements were made at these locations using autonomous, single-level flux towers referred to as atmospheric surface flux stations (ASFSs). The ASFSs were deployed on 28 September 2021 at the Kettle Ponds Annex site and on 12 October 2021 at the Avery Picnic site and operated until 19 July and 21 June 2023, respectively. Measurements included basic meteorology; upward and downward longwave and shortwave radiative fluxes and subsurface conductive flux, each at 1 min resolution; 3-D winds from a sonic anemometer and H2O/CO2 from an open-path gas analyzer, both at 20 Hz from which sensible, latent heat, and CO2 fluxes were derived; and profiles of soil properties in the upper 0.5 m (both sites) and temperature profiles through the snow (at Avery Picnic), each reported between 10 min and 6 h. The system uptime was 97 % (Kettle Ponds) and 90 % (Avery Picnic), and collectively 1184 d of data was obtained between the stations. The purpose of this article is to document the ASFS deployment at SPLASH, to document the data acquisition and post-processing of measurements, and to serve as a guide for interested users of the data sets, which are archived at Zenodo (https://doi.org/10.5281/zenodo.10313363, Cox et al., 2023b; https://doi.org/10.5281/zenodo.10327409, Cox et al., 2023c; https://doi.org/10.5281/zenodo.10313894, Cox et al., 2023d; https://doi.org/10.5281/zenodo.10307825, Cox et al., 2023e; https://doi.org/10.5281/zenodo.10310520, Cox et al., 2023f) with the Creative Commons Attribution 4.0 International license.

Cox, Christopher J. (ORCID:0000000322037173)↗
DOE OSTI2024

Beyond the visible: Accounting for ultraviolet and far‐red radiation in vegetation productivity and surface energy budgets

Photosynthetically active radiation (PAR) is typically defined as light with a wavelength within 400–700 nm. However, ultra-violet (UV) radiation within 280–400 nm and far-red (FR) radiation within 700–750 nm can also excite photosystems, though not as efficiently as PAR. Vegetation and land surface models (LSMs) typically do not explicitly account for UV's contribution to energy budgets or photosynthesis, nor FR's contribution to photosynthesis. However, whether neglecting UV and FR has significant impacts remains unknown. Here, we explored how canopy radiative transfer (RT) and photosynthesis are impacted when explicitly implementing UV in the canopy RT model and accounting for UV and FR in the photosynthesis models within a next-generation LSM that can simulate hyperspectral canopy RT. We validated our improvements using photosynthesis measurements from plants under different light sources and intensities and surface reflection from an eddy-covariance tower. Our model simulations suggested that at the whole plant level, after accounting for UV and FR explicitly, chlorophyll content, leaf area index (LAI), clumping index, and solar radiation all impact the modeling of gross primary productivity (GPP). At the global scale, mean annual GPP within a grid would increase by up to 7.3% and the increase is proportional to LAI; globally integrated GPP increases by 4.6 PgC year −1 (3.8% of the GPP without accounting for UV + FR). Further, using PAR to proxy UV could overestimate surface albedo by more than 0.1, particularly in the boreal forests. Our results highlight the importance of improving UV and FR in canopy RT and photosynthesis modeling and the necessity to implement hyperspectral or multispectral canopy RT schemes in future vegetation and LSMs.

energy budget↗
DOE OSTI2025

Cloud radiative effect dominates variabilities of surface energy budget in the dark Arctic

Climate models simulate a wide range of temperatures in the Arctic. Here we investigate one of the main drivers of changes in surface temperature: the net surface heat flux in the models. We show that in the winter months of the dark Arctic, there is a more than two-fold difference in the net surface heat fluxes among the models, and this difference is dominated by the downward infrared radiation from clouds. Owing to the small amount of water vapor in the winter Arctic, infrared radiation from clouds transmits more easily to the surface in the Arctic than at other latitudes, resulting in large cloud radiative effect at the surface. The dominant role of the cloud effect is also found in the transient variability of the net surface heat flux. Results demonstrate that accurate simulation of clouds is crucial for determining the net surface heat flux, which in turn affects surface temperature and sea ice properties in the Arctic.

54 ENVIRONMENTAL SCIENCES↗