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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

Development of the United States GReenhouse Gas and Air Pollutants Emissions System (GRA 2 PES)

In the U.S., emissions of greenhouse gases and air pollutants are often developed independently. Here, we describe the GReenhouse gas And Air Pollutants Emissions System (GRA 2 PES), which provides gridded emissions of fossil-fuel carbon dioxide (ffCO 2 ) and 93 air quality (AQ) species for 17 combustion and non-combustion sectors at 4 km × 4 km spatial resolution across the contiguous US. We find that the AQ emissions most spatially correlated with ffCO 2 are nitrogen oxides (NO x , ρ = 0.67), followed by sulfur dioxide (SO 2 , ρ = 0.51), carbon monoxide (CO, ρ = 0.44), and fine particulate matter (PM 2.5 , ρ = 0.38). We evaluate GRA 2 PES ffCO 2 emissions with an ensemble of publicly available regional and global inventories at national (Normalized Mean Bias (NMB) = +1.4%), state (NMB = +1.5%, R 2 = 0.98), and urban (NMB = +11.5%, R 2 = 0.97) scales. Nationally, the differences of publicly available inventories from the ensemble average range from −10.0% to +5.7%, and consistency diverges at state and urban scales. We simulate GRA 2 PES ffCO 2 in a particle dispersion model and compare to measurements of radiocarbon ( 14 C)-derived ffCO 2 collected in Los Angeles (August 2021), with results suggesting that GRA 2 PES ffCO 2 may be low by 19% for this city, but well within model-observation differences for other publicly available inventories (−43% to +94%). GRA 2 PES AQ/ffCO 2 ratios converted to concentration space generally agree with field observations (NMB = +4%, log R 2 = 0.90). Lastly, we present a method by which to utilize GRA 2 PES to derive AQ emission fluxes from ffCO 2 emissions.

Lyu, Congmeng [National Oceanic and Atmospheric Ad↗
DOE OSTI2025

IEEE PES GM Poster - Cyber-Informed Engineering Approach to Mitigating BESS Supply Chain Concerns

Battery energy storage systems (BESS) are increasingly important to meet the needs of grid resilience and reliability. BESS provide critical grid services, maintaining stability of the grid with increased variable conditions. However, there are significant geopolitical and security concerns regarding their operation in critical infrastructure, due to lack of a domestic supply chain and prevalence of foreign entity of concern (FEOC) components in BESS and associated inverter-based resources. The supply chain challenge is dually exacerbated by a lack of alternative suppliers who can meet the economic targets for energy delivery and a potentially adversarial supply chain. Solutions are needed to secure components, addressing mixed layers of risk and engineering controls. This paper presents a specific application of Cyber-Informed Engineering (CIE) principles for BESS and recommends an alternative strategy to blocking the supply chain, ensuring that grid modernization targets can be met despite lack of a validated or secure supply chain. This study focuses on the United State (U.S.) use case, but the process can be applied globally to address supply chain security challenges. CIE practices represent the next step in functional assurance and risk mitigation, ensuring optimal resource allocation and enhancing security measures to safeguard the future of energy in the U.S. and beyond.

25 - ENERGY STORAGE↗
DOE OSTI2025

IEEE PES Overhead Lines Committee 2025 Presentation on Advanced Conductor Testing

The advanced conductor testing project, sponsored by DOE OE and DOE CESER is intended to provide fully public results of various tests performed on advanced conductors. This presentation is for industry awareness at the IEEE Joint Technical Committee meeting, for the Overhead Lines subcommittee.

24 - POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS1998

Ab Initio Calculations of Water Line Strengths

We report on the determination of a high quality ab initiu potential energy surface (PES) and dipole moment function for water. This PES is empirically adjusted to improve the agreement between the computed line positions and those from the HITRAN 92 data base with J less than 6 for H2O. The changes in the PES are small, nonetheless including an estimate of core (oxygen 1s) electron correlation greatly improves the agreement with experiment. Using this adjusted PES, we can match 30,092 of the 30,117 transitions in the HITRAN 96 data base for H2O with theoretical lines. The 10,25,50,75, and 90 percentiles of the difference between the calculated and tabulated line positions are -0.11, -0.04, -0.01, 0.02, and 0.07 l/cm. Non-adiabatic effects are not explicitly included. About 3% of the tabulated line positions appear to be incorrect. Similar agreement using this adjusted PES is obtained for the oxygen 17 and oxygen 18 isotopes. For HDO, the agreement is not as good, with root-mean-square error of 0.25 l/cm for lines with J less than 6. This error is reduced to 0.02 l/cm by including a small asymmetric correction to the PES, which is parameterized by simultaneously fitting to HDO md D2O data. Scaling this correction by mass factors yields good results for T2O and HTO. The intensities summed over vibrational bands are usually in good agreement between the calculations and the tabulated results, but individual lines strengths can differ greatly. A high temperature list consisting of 307,721,352 lines is generated for H2O using our PES and dipole moment function.

Schwenke, David W.↗
NASA NTRS2023

AI-3000K Infrared Line List for Hot CO 2

AI-3000K is a semi-empirical IR line list constructed for hot CO 2 spectra analysis and simulation up to 3000 – 4000 K. Compared to previously published Ames-1000K and UCL-4000, it represents a major upgrade, utilizing a new algorithm for optimization and including the latest improvements in potential energy surface (PES), dipole moment surface (DMS), and room temperature IR line list (Ames-2021 296K). To maximize the success of introducing experimental based accurate line positions, a new PES (X01d) was refined with respect to >800 selected CDSD2019 [Tashkun et al. JQSRT (2019) 228, 124] energy levels in the range of 0 – 24,000 cm -1 , with σ rms = 0.5 – 0.7 cm -1 . Most differences between the X01d PES based levels and CDSD2019 energies are within ± 2 cm -1 . A new DMS is fitted from extrapolated CCSD(T)/aug-cc-pV(T,Q,5)Z dipole calculations, with σ rms = 5.1 × 10 -6 au for 11,155 geometries up to 40,000 cm -1 , denoted Ames-2021–40K. Compared to the best available Ames-2021 DMS and room temperature IR line list [Huang et al J. Phys. Chem. A (2022) 126, 5940], the relative intensity differences are expected to be ∼ 1 ‰. The line position accuracy of ''X01d + Ames-2021–40K'' IR line list is significantly improved by adopting CDSD2019 energy levels up to 24,000 cm -1 (J ≤ 150). The Einstein A21 coefficients for E' < 15,000 cm -1 transitions are replaced by more accurate values from the Ames-2021 296K IR line list. In short, the AI-3000K is the X01d PES and Ames-2021–40K DMS based line list enhanced with the A 21 of Ames-2021 296K line list and CDSD energy levels. It provides continuous coverage from 0 to 20,000 cm -1 for the four most abundant isotopologues: 12 C 16 O 2 (626), 13 C 16 O 2 (636), 16 O 12 C 18 O (628), and 16 O 12 C 17 O (627). The impacts of isotopologue and E'/E'' cutoffs have been examined. Intensity convergence (not accuracy) of AI-3000K line list is quantitatively estimated in 1 cm -1 bins. It is better than 99% in the whole range of 0 – 20,000 (or 10,000) cm -1 at 1000 K (or 2000 K), or better than 90% in the whole range of 0 – 15,000 (or 9000) cm -1 at 2000 K (or 3000 K), respectively. Convergence beyond 3000 K will require a new PES and DMS for E' > 40,000 cm -1 . The AI-3000K and HITEMP based IR simulations are compared to high resolution shock tube experiments for CO 2 -Ar mixture up to 2000 K. With line position accuracy comparable to that of HITEMP, AI-3000K IR line list yields better agreements at more frequencies. Potential sources of discrepancies with experiment are discussed.

AI-3000K↗
DOE OSTI2025

Predicting interface structure using the minima hopping method

Here, we adapt the minima hopping method (MHM) to the problem of interfacial structure prediction and apply it to study a canonical problem, the tilt grain boundaries in SrTiO 3 . Our method employs a hybrid approach by first exploring the potential energy surface (PES) of different grain boundary samplings with an empirical force field, among which the fifteen candidates with lower energies are then refined using ab initio density functional theory (DFT) calculations. During the exploratory stage, we bias the search using a local order parameter to primarily sample various reconstructions in the vicinity of the interface, while preserving the crystallinity of the bulk regions. We further enhance the search by incorporating initial structures with rigid body displacements to account for translational variations between bulk phases, enabling the MHM to effectively generate both stoichiometric and nonstoichiometric SrTiO 3 Σ⁢3(111)[110] and Σ⁢3(112)[110] grain boundaries. From an algorithmic standpoint, MHM outperforms earlier studies based on genetic algorithms (GA) by identifying more stable interfacial structures of several SrTiO 3 grain boundaries. The performance of the present implementation of the MHM approach is primarily limited by exploring an approximate description of the PES with a rather simple Buckingham potential. This limitation leads to variations in performance when compared to approaches utilizing more advanced surrogate PES models, such as direct DFT-PES sampling or GA with the embedded atom method (EAM). Despite the present limitations, the MHM approach is able to yield interfacial structures with comparable or lower interfacial energies in specific cases, such as Σ⁢3(111)[110] Γ=1, ±0.5 and Σ⁢3(112)[110] Γ= ±1, −2, underscoring the robustness of the MHM approach even with a simple approximation of the DFT PES. The MHM interfacial structure prediction method thus offers an efficient approach to understanding the grain boundaries and heterointerfaces at the atomic scale, providing an important prerequisite for effective materials design.

density functional theory↗
NASA NTRS1986

Experimental evaluation of wall Mach number distributions of the octagonal test section proposed for NASA Lewis Research Center's altitude wind tunnel

Wall Mach number distributions were determined over a range of test-section free-stream Mach numbers from 0.2 to 0.92. The test section was slotted and had a nominal porosity of 11 percent. Reentry flaps located at the test-section exit were varied from 0 (fully closed) to 9 (fully open) degrees. Flow was bled through the test-section slots by means of a plenum evacuation system (PES) and varied from 0 to 3 percent of tunnel flow. Variations in reentry flap angle or PES flow rate had little or no effect on the Mach number distributions in the first 70 percent of the test section. However, in the aft region of the test section, flap angle and PES flow rate had a major impact on the Mach number distributions. Optimum PES flow rates were nominally 2 to 2.5 percent wtih the flaps fully closed and less than 1 percent when the flaps were fully open. The standard deviation of the test-section wall Mach numbers at the optimum PES flow rates was 0.003 or less.

Harrington, Douglas E.↗
NASA NTRS1987

Experimental evaluation of blockage ratio and plenum evacuation system flow effects on pressure distribution for bodies of revolution in 0.1 scale model test section of NASA Lewis Research Center's proposed altitude wind tunnel

An experimental investigation was conducted in the slotted test section of the 0.1-scale model of the proposed Altitude Wind Tunnel to evaluate wall interference effects at tunnel Mach numbers from 0.70 to 0.95 on bodies of revolution with blockage rates of 0.43, 3, 6, and 12 percent. The amount of flow that had to be removed from the plenum chamber (which surrounded the slotted test section) by the plenum evacuation system (PES) to eliminate wall interference effects was determined. The effectiveness of tunnel reentry flaps in removing flow from the plenum chamber was examined. The 0.43-percent blockage model was the only one free of wall interference effects with no PES flow. Surface pressures on the forward part of the other models were greater than interference-free results and were not influenced by PES flow. Interference-free results were achieved on the aft part of the 3- and 6-percent blockage models with the proper amount of PES flow. The required PES flow was substantially reduced by opening the reentry flaps.

Burley, Richard R.↗
NASA NTRS2002

Quantal Study of the Exchange Reaction for N + N2 using an ab initio Potential Energy Surface

The N + N2 exchange rate is calculated using a time-dependent quantum dynamics method on a newly determined ab initio potential energy surface (PES) for the ground A" state. This ab initio PES shows a double barrier feature in the interaction region with the barrier height at 47.2 kcal/mol, and a shallow well between these two barriers, with the minimum at 43.7 kcal/mol. A quantum dynamics wave packet calculation has been carried out using the fitted PES to compute the cumulative reaction probability for the exchange reaction of N + N2(J=O). The J - K shift method is then employed to obtain the rate constant for this reaction. The calculated rate constant is compared with experimental data and a recent quasi-classical calculation using a LEPS PES. Significant differences are found between the present and quasiclassical results. The present rate calculation is the first accurate 3D quantal dynamics study for N + N2 reaction system and the ab initio PES reported here is the first such surface for N3.

Wang, Dunyou↗
NASA NTRS2003

The Galileo Probe: How it Has Changed Our Understanding of Jupiter

The Galileo Mission to Jupiter, which arrived in December of 1995, provided the first study by an orbiter, and the first in-situ sampling via an entry probe, of an outer planet atmosphere. The rationale for an entry probe is that, even from an orbiter, remote sensing of the jovian atmosphere could not adequately retrieve the information desired. This paper provides a current summary of the most significant aspects of the data returned from the Galileo entry probe. As a result of the probe measurements, there has been a reassessment of our understanding of outer planet formation and evolution of the solar system. The primary scientific objective of the Galileo probe was to determine the composition of the jovian atmosphere, which from remote sensing remained either very uncertain, or completely unknown, with respect to several key elements. The probe found that the global He mass fraction is. significantly above the value reported from the Voyager Jupiter flybys but is slightly below the protosolar value, implying that there has been some settling of He to the deep jovian interior. The probe He measurements have also led to a reevaluation of the Voyager He mass fraction for Saturn, which is now determined to be much closer to that of Jupiter. The elements C, N, S, Ar, Kr, Xe were all found to have global abundances approximately 3 times their respective solar abundances. This result has raised a number of fundamental issues with regard to properties of planetesimals and the solar nebula at the time of giant planet formation. Ne, on the other hand, was found to be highly depleted, probably as the result of it being carried along with helium as helium settles towards the deep interior. The global abundance of O was not obtained by the probe because of the influence of local processes at the probe entry site (PES), processes which depleted condensible species, in this case H2O, well below condensation levels. Other condensible species, namely NH3 and H2S, were similarly affected but attained their deep equilibrium mixing ratios before the maximum depth sampled by the probe. Processes that might be capable of producing such effects on the condensibles are still under investigation. Measured isotopic ratios of noble gases and other heavy elements are solar, and (D + (Sup 3)He)/H is the same to within measurement uncertainties as in the local interstellar medium. No thick clouds were detected, and in particular no significant water cloud, but the PES location clearly affected the probe measurements of clouds. In fact, the probe data must be understood in the context of the location of the PES, which was within what is termed a 5 micron hot spot, a local clearing in the clouds that is bright near the 5 microns spectral region. The thermal structure at the PES was determined from approximately 1000 km above the 1 bar pressure level (10(exp -9 bars)) to 132 km 1 bar (22bars). The probe showed the atmosphere to have a generally sub-adiabatic temperature gradient (static stability) of = 0.1 K/km to as deep as the probe made measurements. In the upper atmosphere the probe derived a maximum positive vertical temperature gradient of approximately 5 K/km, and maximum temperature of = 900 K. The energy sources producing the warm upper atmosphere have yet to be completely identified. At first glance, Doppler tracking of the probe indicates that the long observed cloud level zonal winds extend to levels at least as deep as the probe made measurements. Zonal wind increases from = 80 m/s at pressures less than a bar to about 180 m/s near 5 bars, and remains approximately constant with depth thereafter. However, there is a question as to whether the winds measured from probe tracking are representative of the general wind field, or are considerably influenced by localized winds associated with the PES.

Young, Richard E.↗
NASA NTRS2001

Vibrational energy levels for CH4 from an ab initio potential

Many areas of astronomy and astrophysics require an accurate high temperature spectrum of methane (CH4). The goal of the present research is to determine an accurate ab initio potential energy surface (PES) for CH4. As a first step towards this goal, we have determined a PES including up to octic terms. We compare our results with experiment and to a PES based on a quartic expansion. Our octic PES gives good agreement with experiment for all levels, while the quartic PES only for the lower levels.

Methane/chemistry↗
DOE OSTI2025

Systematic softening in universal machine learning interatomic potentials

Machine learning interatomic potentials (MLIPs) have introduced a new paradigm for atomic simulations. Recent advancements have led to universal MLIPs (uMLIPs) that are pre-trained on diverse datasets, providing opportunities for universal force fields and foundational machine learning models. However, their performance in extrapolating to out-of-distribution complex atomic environments remains unclear. In this study, we highlight a consistent potential energy surface (PES) softening effect in three uMLIPs: M3GNet, CHGNet, and MACE-MP-0, which is characterized by energy and force underprediction in atomic-modeling benchmarks including surfaces, defects, solid-solution energetics, ion migration barriers, phonon vibration modes, and general high-energy states. The PES softening behavior originates primarily from the systematically underpredicted PES curvature, which derives from the biased sampling of near-equilibrium atomic arrangements in uMLIP pre-training datasets. Our findings suggest that a considerable fraction of uMLIP errors are highly systematic, and can therefore be efficiently corrected. We argue for the importance of a comprehensive materials dataset with improved PES sampling for next-generation foundational MLIPs.

36 MATERIALS SCIENCE↗
NASA NTRS1977

Optical detection of blade flutter

The paper examines the capabilities of photoelectric scanning (PES) and stroboscopic imagery (SI) as optical monitoring tools for detection of the onset of flutter in the fan blades of an aircraft gas turbine engine. Both optical techniques give visual data in real time as well as video-tape records. PES is shown to be an ideal flutter monitor, since a single cathode ray tube displays the behavior of all the blades in a stage simultaneously. Operation of the SI system continuously while searching for a flutter condition imposes severe demands on the flash tube and affects its reliability, thus limiting its use as a flutter monitor. A better method of operation is to search for flutter with the PES and limit the use of SI to those times when the PES indicates interesting blade activity.

Nieberding, W. C.↗
NASA NTRS1984

The polymict eucrites

Previous studies of the newly classified polymict basaltic meteorites, the polymict eucrites (PE), are reviewed to synthesize their significance in extraterrestrial volcanism investigations. The PE breccias contain mafic clasts of euritic or basalt materials in different proportions than found in howardites. Comparisons are made of the eucrite suites in PEs, howardites, eucrites, cumulative eucrites and diogenites. The PEs and the howardites are found to be part of a continuum of basaltic achondrite polymict breccia. The basaltic clasts cooled rapidly at the surface of the PEs and are accompanied by larger-cooling deep crustal materials. Some PEs are regolith breccias that have been exposed to the solar wind, which affected the rare gas contents. It is suggested that the more-than-38 specimens found in Antarctica represent only six or eight different meteorites.

Delaney, J. S.↗
NASA NTRS1997

Rotational Energy Transfer of N2 Determined Using a New Ab Initio Potential Energy Surface

A new N2-N2 rigid-rotor surface has been determined using extensive Ab Initio quantum chemistry calculations together with recent experimental data for the second virial coefficient. Rotational energy transfer is studied using the new potential energy surface (PES) employing the close coupling method below 200 cm(exp -1) and coupled state approximation above that. Comparing with a previous calculation based on the PES of van der Avoird et al.,3 it is found that the new PES generally gives larger cross sections for large (delta)J transitions, but for small (delta)J transitions the cross sections are either comparable or smaller. Correlation between the differences in the cross sections and the two PES will be attempted. The computed cross sections will also be compared with available experimental data.

Huo, Winifred M.↗
NASA NTRS2014

Ground Testing of the EMCS Seed Cassette for Biocompatibility with the Cellular Slime Mold, Dictyostelium Discoideum

The European Modular Cultivation System, EMCS, was developed by ESA for plant experiments. To expand the use of flight verified hardware for various model organisms, we performed ground experiments to determine whether ARC EMCS Seed Cassettes could be adapted for use with cellular slime mold for future space flight experiments. Dictyostelium is a cellular slime mold that can exist both as a single-celled independent organism and as a part of a multicellular colony which functions as a unit (pseudoplasmodium). Under certain stress conditions, individual amoebae will aggregate to form multicellular structures. Developmental pathways are very similar to those found in Eukaryotic organisms, making this a uniquely interesting organism for use in genetic studies. Dictyostelium has been used as a genetic model organism for prior space flight experiments. Due to the formation of spores that are resistant to unfavorable conditions such as desiccation, Dictyostelium is also a good candidate for use in the EMCS Seed Cassettes. The growth substratum in the cassettes is a gridded polyether sulfone (PES) membrane. A blotter beneath the PES membranes contains dried growth medium. The goals of this study were to (1) verify that Dictyostelium are capable of normal growth and development on PES membranes, (2) develop a method for dehydration of Dictyostelium spores with successful recovery and development after rehydration, and (3) successful mock rehydration experiments in cassettes. Our results show normal developmental progression in two strains of Dictyostelium discoideum on PES membranes with a bacterial food source. We have successfully performed a mock rehydration of spores with developmental progression from aggregation to slug formation, and production of morphologically normal spores within 9 days of rehydration. Our results indicate that experiments on the ISS using the slime mold, Dictyostelium discoideum could potentially be performed in the flight verified hardware of the EMCS ARC Seed Cassettes.

biocompatibility↗
NASA NTRS2014

Ground Testing of the EMCS Seed Cassette for Biocompatibility with the Tardigrade, Hypsibius dujardini

The European Modular Cultivation System, EMCS, was developed by ESA for plant experiments. We performed ground testing to determine whether ARC EMCS seed cassettes could be adapted for use with tardigrades for future spaceflight experiments. Tardigrades (water bears) are small invertebrates that enter the tun state in response to desiccation or other environmental stresses. Tardigrade tuns have suspended metabolism and have been shown to be survive exposure to space vacuum, high pressure, temperature and other stresses. For spaceflight experiments using the EMCS, the organisms ideally must be able to survive desiccation and storage in the cassette at ambient temperature for several weeks prior to the initiation of the experiment by the infusion of water to the cassette during spaceflight. The ability of tardigrades to survive extremes by entering the tun state make them ideal candidates for growth experiments in the EMCS cassettes. The growth substratum in the cassettes is a gridded polyether sulfone (PES) membrane. A blotter beneath the PES membrane contains dried growth medium. The goals of our study were to (1) determine whether tardigrades survive and reproduce on PES membranes, (2) develop a consistent method for dehydration of the tardigrades with high recovery rates upon rehydration, (3) to determine an appropriate food source for the tardigrades that can also be dehydrated/rehydrated and (4) successful mock rehydration experiment in cassettes with appropriate food source. We present results that show successful multigenerational growth of tardigrades on PES membranes with a variety of wet food sources. We have successfully performed a mock rehydration with tardigrades and at least one candidate food, protonema of the moss Polytrichum, that supports multigenerational growth and whose spores germinate quickly enough to match tardigrade feeding patterns post rehydration. Our results indicate that experiments on the ISS using the tardigrade, Hypsibius dujardini and other similar species could successfully be performed in the flight verified hardware of the EMCS seed cassettes.

EMCS s↗