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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

The transformative capability of quantum-accurate machine learning interatomic potentials

Many materials’ properties and phase boundaries are generally not well known under extreme pressure and temperature conditions. Here, this is a consequence of the scarcity of experimental information and the difficulty of extrapolating approximations to the atomic interactions in such conditions. Nguyen-Cong and colleagues, in their publication (J.Phys.Chem.Lett. 15, 1152 (2024)) [1], achieved an impressive result using a SNAP (Spectral Neighbor Analysis Potential), an interatomic potential for carbon obtained by machine learning techniques. In a way, their contribution closes a full circle of research that spanned more than three decades.

Tedesco, Alfredo Correa [Lawrence Livermore Nation↗
DOE OSTI2024

Artificial Intelligence Transforming Post-Translational Modification Research

Post-Translational Modifications (PTMs) are covalent changes to amino acids that occur after protein synthesis, including covalent modifications on side chains and peptide backbones. Many PTMs profoundly impact cellular and molecular functions and structures, and their significance extends to evolutionary studies as well. In light of these implications, we have explored how artificial intelligence (AI) can be utilized in researching PTMs. Initially, rationales for adopting AI and its advantages in understanding the functions of PTMs are discussed. Then, various deep learning architectures and programs, including recent applications of language models, for predicting PTM sites on proteins and the regulatory functions of these PTMs are compared. Finally, our high-throughput PTM-data-generation pipeline, which formats data suitably for AI training and predictions is described. We hope this review illuminates areas where future AI models on PTMs can be improved, thereby contributing to the field of PTM bioengineering.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Tuning Methanol Transformation Pathways for Sustainable Steam Reforming: Na-Promotion Effects on Ag/m-ZrO 2 Catalysts

This work investigates the influence of sodium promotion on Ag/m-ZrO 2 catalysts for methanol steam reforming (MSR), focusing on activity, selectivity, surface chemistry, and mechanistic pathways. Temperature programmed reduction (TPR), XANES/EXAFS, CO 2 TPD, DRIFTS, and temperature programmed surface reaction methods were combined with fixed bed MSR testing to develop an integrated structure–function understanding of Na-modified Ag-ZrO 2 interfaces. Na addition systematically increases surface basicity, stabilizes strongly basic O 2− sites, and weakens the ν(CH) vibrational mode of surface formate, thereby facilitating C–H bond scission and accelerating decarboxylation to CO 2 . At moderate promoter levels (0.5–1.0 wt.% Na), the catalysts show significantly enhanced CO 2 selectivity and increased conversion relative to unpromoted Ag/m-ZrO 2 , while CH 4 formation remains negligible. Excessive Na (≥1.8 wt.%) leads to slower formate decomposition, greater carbonate stabilization, and suppressed conversion, revealing a narrow optimum around 1 wt.% Na. Short-term stability testing demonstrates steady conversion and product selectivity for both unpromoted and Na-promoted catalysts, with the latter maintaining markedly higher CO 2 selectivity. Although Pt/YSZ retains far superior intrinsic activity at ~10× higher space velocity, Ag offers a cost-advantaged alternative where lower cost metals are desirable. Collectively, these findings show that Na promotion enables tunable MSR selectivity on Ag/m-ZrO 2 by directing formate decomposition toward the CO 2 -forming pathway.

CO2 selectivity↗
DOE OSTI2025

Transformation of TiN to TiNO Films via In-Situ Temperature-Dependent Oxygen Diffusion Process and Their Electrochemical Behavior

Titanium oxynitride (TiNO) thin films represent a multifaceted material system applicable in diverse fields, including energy storage, solar cells, sensors, protective coatings, and electrocatalysis. This study reports the synthesis of TiNO thin films grown at different substrate temperatures using pulsed laser deposition. A comprehensive structural investigation was conducted by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), Non-Rutherford backscattering spectrometry (N-RBS), and X-ray absorption spectroscopy (XAS), which facilitated a detailed analysis that determined the phase, composition, and crystallinity of the films. Structural control was achieved via temperature-dependent oxygen in-diffusion, nitrogen out-diffusion, and the nucleation growth process related to adatom mobility. The XPS analysis indicates that the TiNO films consist of heterogeneous mixtures of TiN, TiNO, and TiO2 phases with temperature-dependent relative abundances. The correlation between the structure and electrochemical behavior of the thin films was examined. The TiNO films with relatively higher N/O ratio, meaning less oxidized, were more electrochemically active than the films with lower N/O ratio, i.e., more oxidized films. Films with higher oxidation levels demonstrated enhanced crystallinity and greater stability under electrochemical polarization. These findings demonstrate the importance of substrate temperature control in tailoring the properties of TiNO film, which is a fundamental part of designing and optimizing an efficient electrode material.

Cherono, Sheilah↗
DOE OSTI2025

Angle-dependent in Situ Fast Flavor Transformations in Post-neutron-star-merger Disks

Abstract The remnant black hole–accretion disk system resulting from binary neutron star mergers has proven to be a promising site for synthesizing the heaviest elements via rapid neutron capture ( r -process). A critical factor in determining the full r -process pattern in these environments is the neutron richness of the ejecta, which is strongly influenced by neutrino interactions. One key ingredient shaping these interactions is fast neutrino flavor conversions (FFCs), which arise due to angular crossings in neutrino distributions and occur on nanosecond timescales. We present the first three-dimensional in situ angle-dependent modeling of FFCs in postmerger disks, implemented within general relativistic magnetohydrodynamics with Monte Carlo neutrino transport. Our results reveal that, by suppressing electron neutrinos, FFCs more efficiently cool the disk and weaken the early thermally driven wind. Less releptonization due to electron neutrino absorption makes this cooler wind more neutron rich, producing a more robust r -process at higher latitudes of the outflow. This study underscores the necessity of incorporating FFCs in realistic simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Triple Effect Economics: How Do Electric Vehicles, Solar Photovoltaics, and Work-from-Home Transform Household Electricity Cost?

Solutions for deep decarbonization need to be affordable as well as sustainable to garner widespread adoption. The past two decades have seen the introduction of new technologies and paradigms such as electric vehicles (EVs), solar photovoltaics (PVs), and increased work-from-home (WFH), which impact a household's overall energy consumption and cost in different ways. However, much attention has not been paid to explore the joint impact these technologies have on a household's electricity cost burden. Leveraging the 2020 Residential Energy Consumption Survey (RECS), this study presents an integrated model to unravel the extent to which the bundled adoption of EV-PV and stay-at-home decisions impact the total electricity cost of households. National level RECS data revealed that, compared to the baseline (i.e., households that did not own any of these technologies), households that own EVs, PVs, and engage in WFH observed a 13.5% decline in their electricity bills, despite a 25% increase in electricity consumption. The model results indicated that bundled adoption of EVs-PVs reduces electricity costs more significantly for a household, compared to the increased costs imposed by more household members staying at home. This holistic assessment presents an opportunity for decision makers to contextualize the changing energy costs and design effective strategies to foster a sustainable and cost saving mechanism. Policies such as bundled incentivization to motivate co-adoption, education about energy-management strategies, and add-on subsidies to adopt energy-efficient appliances, will not only accelerate decarbonization but increase household financial savings.

ADVANCED PROPULSION SYSTEMS,ENERGY PLANNING, POLIC↗