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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

In-situ monitoring of atomically dispersed Pt sites supported on OMS-2 during CO 2 activation

Atomically dispersed catalysts have drawn great interest lately, as they showcase a high density of active sites, selectivity, and high turnover frequencies in oxidation chemistry due to labile oxygen activation. In contrast, the applications of these catalysts have lagged in reduction reactions due to the ambiguity caused by the sintering and restructuring of active sites. To bridge this gap, the evolution of Pt 4+ isomorphically substituted into an octahedral molecular sieve structure (OMS-2) under reductive conditions was correlatively characterized using multiple in-situ analytical techniques such as ambient pressure X-ray photoelectron spectroscopy, environmental transmission electron microscopy, and solid-state nuclear magnetic resonance. The surface dynamics of the Pt single atoms were revealed during the Reverse Water Gas Shift (RWGS) reaction, where the active sites were identified as two-coordinated platinum single atoms. Under reaction, we show nonbinding atoms adjacent to the single atoms restructured the motif of the single atoms to Pt 2+ via ion mobility of potassium, increasing the activation energy by 25.6 kJ/mol. Here, this work also highlights the potential for increased stability of the single atom sites via isomorphic substitution of the metal oxide support, since the Pt-OMS-2 catalyst retained activity for about 33 h before deactivation, after which nanoparticles were observed in TEM images. This work offers a new perspective in single atom synthesis using the metal oxide as the host for the single atom site, instead of adatoms on the surface

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory

Zero-field splitting (ZFS) is a fundamental molecular property that is especially relevant for single-molecule magnets (SMMs), electron paramagnetic resonance spectra, and quantum computing. Developing a method that can accurately predict ZFS parameters can be very powerful for designing new SMMs. One of the challenges is to include external correlation in an inherently multiconfigurational open-shell species for the accurate prediction of magnetic properties. Previously available methods depend on expensive multireference perturbation theory calculations to include external correlation. In this paper, we present spin-orbit-inclusive multiconfiguration and multistate pair-density functional theory (MC-PDFT) calculations of ZFSs; these calculations have a cost comparable to complete-active-space self-consistent field (CASSCF) theory, but they include correlation external to the active space. We found that combining a multistate formulation of MC-PDFT, namely, compressed-state multistate pair-density functional theory, with orbitals optimized by weighted-state-averaged CASSCF, yields reasonably accurate ZFS results

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Electron-induced chemical transformation of vapor-phase synthesized hybrid resist materials for EUV and beyond EUV lithography

Here, in this study, we utilize an in situ Fourier transform infrared (FTIR) spectroscopy chamber equipped with an electron flood gun to comprehensively investigate the electron-induced chemical transformations in advanced inorganic–organic hybrid resist thin films. The characteristics of the electron gun were assessed, showing a detectable current decrease with increasing Faraday cup bias voltage, confirming that the electron energies impacting the sample were within the expected range. This unique FTIR system was applied to study two hybrid resist thin-film systems, Al–HQ and Zn–HQ, both exhibiting saturation growth characteristics at 150 °C. Results revealed that Al–HQ demonstrated superior electron sensitivity compared to Zn–HQ at energies ≤ 100 eV. Chemical changes observed were consistent with previous findings, underscoring the potential of this methodology to elucidate exposure mechanisms. This research contributes to the fundamental understanding necessary for the development of advanced resist materials for the next-generation nanolithography applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Covalent Organic Frameworks for Water Treatment

Covalent organic frameworks (COFs) are an emerging type of porous crystalline material with highly ordered aperture size and tunable structures with designer properties. COFs have been proposed as promising materials for water treatment because of their notable intrinsic properties like excellent chemostability, high surface area, abundant functional sites, and uniform adjustable aperture size. This review focuses on fundamental COF design principles for water treatment (stability, aperture size, and surface functionalization) and the state-of-the-art application of COFs in desalination, organic contaminant sorption, and ion capture. Additional potential promising applications of COFs for water treatment, including solar steam generation, photocatalysis for degradation of organic contaminants, and capacitive deionization are also presented along with an outlook toward future opportunities in the field.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Nitrogen‐Nitrogen Bond Breaking in Irradiation Products of Hexanitrohexaazaisowurtzitane (CL‐20)

While the primary result of an interaction of ionizing radiation with an organic material is the ejection of electrons from molecular orbitals producing cations, the free electrons can further interact, yielding excited states; and, potentially, anions. In this work, we computed reaction barriers and energies for N−N bond breaking in the CL-20 cation, anion, and excited state to investigate if CL-20 degradation is accelerated after radiation exposure. We focused on N−N bond dissociation because it is the rate-determining step in the thermal degradation of CL-20. We found that N−N cleavage rapidly takes place in the CL-20 cation and anion with greatly reduced reaction energies as compared to CL-20. We also outlined a potential path for photodissociation of the N−N bond. While CL-20 is kinetically stable, initial degradation occurs readily in its irradiation products. In conclusion, this is of importance for the performance of the explosive after high-dose exposure and influences aging if CL-20 is irradiated at a low dose over extended periods of time.

CL-20 anion↗
DOE OSTI2022

Single-Cell Metabolomics with Rapid Determination of Chemical Formulas from Isotopic Fine Structures

Metabolomic measurements can provide functional readouts of cellular states and phenotypes. Here, we present a protocol for single-cell metabolomics that permits direct untargeted detection of a broad number of metabolites under ambient conditions, without the need for sample processing, and with high confidence in the discovery and identification of the molecular formulas for detected metabolites. This protocol describes combining fiber-based laser ablation electrospray ionization (f-LAESI) with a 21 Tesla Fourier transform ion cyclotron resonance mass spectrometer (21T-FTICR-MS) to obtain high confidence molecular formula information about detected metabolites. The f-LAESI source utilizes mid-infrared laser ablation through a sharp optical fiber tip, affording direct ambient analysis of cells without the need for sample processing. Using the 21T-FTICR-MS as a mass analyzer enabled measurement of the isotopic fine structure (IFS) for numerous metabolites simultaneously from single cells, and the IFSs were in turn computationally processed to rapidly determine the corresponding elemental compositions. This metabolomics technique complements other single cell omics measurement methods, helping to resolve complex molecular interactions that take place within cells unattainable from single cell transcriptomic and proteomics methods.

mass spectrometry, FTICR, FTMS, ultrahigh mass res↗
DOE OSTI2023

Ecosystem-Level Biomimicry for the Built Environment: Adopting Systems Ecology Principles for the Control of Heterogeneous Energy Systems

This paper presents, to our knowledge, the first system-level engineering study to bio-mimic the cybernetics and flow dynamics of energy resources in natural ecosystems for the control of heterogeneous energy infrastructures in the built environment. To this end, we introduce a novel Biomimetic Pulsing State (BPS) control that functionally mimics mature ecosystems. A preliminary Modelica-based case study features a single-family residential building with electrical and HVAC subsystems. The BPS control objective is to minimize the energy exchange between the building and the grid for the purposes of future self-supporting buildings and grid stability. The building contains PV, a wind turbine, a battery storage system, and a fan coil/heat pump HVAC system served by an ambient district energy network. Evaluating the control performance (BPS vs. constant setpoint) over several renewable energy scenarios (net importer, net zero, net exporter), simulation results show how the building's HVAC system can dynamically adjust its electrical load and temperatures to the electrical system's net energy status in real-time with BPS control. As a net importer, the heat pump consumed 29% less energy and its peak power reduced by 15% with BPS control compared to the constant setpoint case, with the zone air temperature 1 degree C lower on average. As a net exporter, the heat pump effectively consumed the same energy, but the peak power increased by 34% with BPS control, while the zone air temperature was 1 degree C higher when renewable energy was abundant, preheating the home. BPS and constant setpoint control produced comparable results under a net zero scenario. While further evaluation is essential, BPS control may help communities meet their sustainability and resiliency targets as they transition towards fully distributed and renewable energy grids.

biomimicry↗
DOE OSTI2020

Far-forward neutrinos at the Large Hadron Collider

We present a new calculation of the energy distribution of high-energy neutrinos from the decay of charm and bottom hadrons produced at the Large Hadron Collider (LHC). In the kinematical region of very forward rapidities, heavy-flavor production and decay is a source of tau neutrinos that leads to thousands of charged-current tau neutrino events in a 1 m long, 1 m radius lead neutrino detector at a distance of 480 m from the interaction region. In our computation, next-to-leading order QCD radiative corrections are accounted for in the production cross-sections. Non-perturbative intrinsic-kT effects are approximated by a simple phenomenological model introducing a Gaussian kT-smearing of the parton distribution functions, which might also mimic perturbative effects due to multiple initial-state soft-gluon emissions. The transition from partonic to hadronic states is described by phenomenological fragmentation functions. To study the effect of various input parameters, theoretical predictions for D± s production are compared with LHCb data on double-differential cross-sections in transverse momentum and rapidity. The uncertainties related to the choice of the input parameter values, ultimately affecting the predictions of the tau neutrino event distributions, are discussed. We consider a 3+1 neutrino mixing scenario to illustrate the potential for a neutrino experiment to constrain the 3+1 parameter space using tau neutrinos and antineutrinos. We find large theoretical uncertainties in the predictions of the neutrino fluxes in the far-forward region. Untangling the effects of tau neutrino oscillations into sterile neutrinos and distinguishing a 3+1 scenario from the standard scenario with three active neutrino flavours, will be challenging due to the large theoretical uncertainties from QCD.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

An innovative heterogeneous transfer learning framework to enhance the scalability of deep reinforcement learning controllers in buildings with integrated energy systems

Deep Reinforcement Learning (DRL)-based control shows enhanced performance in the management of integrated energy systems when compared with Rule-Based Controllers (RBCs), but it still lacks scalability and generalisation due to the necessity of using tailored models for the training process. Transfer Learning (TL) is a potential solution to address this limitation. However, existing TL applications in building control have been mostly tested among buildings with similar features, not addressing the need to scale up advanced control in real-world scenarios with diverse energy systems. This paper assesses the performance of an online heterogeneous TL strategy, comparing it with RBC and offline and online DRL controllers in a simulation setup using EnergyPlus and Python. The study tests the transfer in both transductive and inductive settings of a DRL policy designed to manage a chiller coupled with a Thermal Energy Storage (TES). The control policy is pre-trained on a source building and transferred to various target buildings characterised by an integrated energy system including photovoltaic and battery energy storage systems, different building envelope features, occupancy schedule and boundary conditions (e.g., weather and price signal). The TL approach incorporates model slicing, imitation learning and fine-tuning to handle diverse state spaces and reward functions between source and target buildings. Results show that the proposed methodology leads to a reduction of 10% in electricity cost and between 10% and 40% in the mean value of the daily average temperature violation rate compared to RBC and online DRL controllers. Moreover, online TL maximises self-sufficiency and self-consumption by 9% and 11% with respect to RBC. Conversely, online TL achieves worse performance compared to offline DRL in either transductive or inductive settings. However, offline Deep Reinforcement Learning (DRL) agents should be trained at least for 15 episodes to reach the same level of performance as the online TL. Therefore, the proposed online TL methodology is effective, completely model-free and it can be directly implemented in real buildings with satisfying performance.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Thermo-hydraulic steam pipe models for district heating simulations: Simplifications to balance accuracy and simulation speed

Steam piping networks are essential for optimizing performance in industrial processes and district heating systems. However, dynamic models that balance thermo-hydraulic accuracy with computational efficiency remain limited. In response, this paper presents a new discretized steam pipe model based on the plug flow approach, capturing key thermo-hydraulic behaviors while simplifying steam phase change processes. Implemented in Modelica, the model accurately calculates temperature and pressure distributions along steam pipelines. To improve computational efficiency for district-scale simulations, five model simplifications are introduced: lumped thermo-hydraulic functions, empirical correlations, fluid state approximations, steady-state dynamics and inclusion of flow derivatives. These simplified models achieve 85%-98% accuracy in predicting pressure drop and condensation losses, including dynamic condensate behavior during pipe warm-up—a factor often overlooked in existing models. The models support diverse network configurations, scaling effectively to systems with multiple distribution pipes and connected building loads. Discrete models provide detailed insights but exhibit a cubic increase in simulation time as the network scales by N connected building O(N 2.42 ). In contrast, lumped models simulate 10–28 times faster than discrete, offering quadratic scaling of simulation time O(N 1.73 ). However, they still require 6 times more computation time than a lossless network, highlighting the inherent computational challenges of modeling compressible fluid flow. In conclusion, the steady-state lumped variant, with its near-linear scalability in computational time O(N 1.01 ), emerges as an efficient solution for preliminary design evaluations and extensive parametric studies.

15 GEOTHERMAL ENERGY↗
DOE OSTI2023

Direct Monte Carlo Simulations of Chemical Equilibrium Composition of Molecular Fluid Mixtures Under Shock Conditions

A new Monte Carlo simulation method is implemented which holds the number and kind of atoms constant rather than the number and kind of molecules for a molecular fluid mixture. Chemical reactions are allowed as a correlated move of atoms such as an interchange of atoms between molecules. Equilibrium chemical composition is determined as an average over the simulation along with equation of state quantities. Results are presented for N 2 + O 2 → 2NO at 30GPa and 3000K. The equilibrium composition is shown to be sensitive to the potentials between unlike species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Towards new zero-thermal-expansion materials: Li-free quartz solid solutions stuffed with transition metal cations

Stuffed aluminosilicate quartz solid solutions (Qss) represent the main functional component of state-of-the-art zero-thermal-expansion glass-ceramics. For the first time, we present the synthesis of Li-, Mg- and Zn-free Qss solely stuffed with transition metal cations (Fe 2+ , Ni 2+ , Co 2+ ); partial Li + co-doping enables also significant Mn 2+ incorporation. Further, they were obtained by glass powder crystallization; Qss crystals exhibit compositionally tunable coefficients of thermal expansion (CTEs), from - 2 × 10 -6 K -1 to ~10 × 10 -6 K -1 in the range 30–300 °C. Co 2+ -bearing crystals exhibit the closest-to-zero CTE value (0.2 ×10 -6 K -1 ) and the most isotropic behavior in the whole Qss family, opening up new perspectives for the development of Li-free low-expansion materials. From a structural point of view, we identified the unit cell volume (and not the pseudo-hexagonality of the aluminosilicate framework) as the key structural parameter leading to low or negative CTEs in Qss, with a linear correlation extending to non-stuffed non-silicate quartz-like phases.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Tunable Magnetic Exchange between Rare-Earth Metal 5d and Iron 3d States: A Case Study of the Multiple Magnetic Transitions in Gd 6 FeBi 2 and the Solid Solutions Dy 6– x Gd x FeBi 2 (1 ≤ x ≤ 5) with Curie Temperatures in the Range 120–350 K

In this paper, the room-temperature magnet Gd 6 FeBi 2 was comprehensively characterized by means of temperature-dependent single-crystal X-ray diffraction, magnetization measurements, and experimental electron density and electronic structure computations. This work explores the electron-spin effects of Fe on this structure and suggests that Gd6FeBi2 shows structural features and exchange interactions, which are clearly distinguishable from other analogues, including the solid solutions Dy 6–x Gd x FeBi 2 (0 ≤ x ≤ 5). The unique traits of Gd 6 FeBi 2 and its derivatives encompass abnormal variations of lattice parameters with the temperature, as well as the presence of multiple magnetic transitions of complex nature. Based on the comprehensive analyses, it can be suggested that the unique magnetic response in this material is the result from tunable Fe spin states, which are coupled with strong Gd 5d–Fe 3d interactions, which differ from other members of this large, structural family. In the ground state, according to density functional theory calculations, the Fe atom carries two net electrons, whose spins are coupled in an antiparallel fashion to the spins of the Gd electrons. Near the Curie temperature, the Fe net moment is reduced intermittently, coupled with a multiple of magnetic transitions. The magnetic correlations are manifested in unexpected variations of the lattice parameters as a function of temperature, suggesting spin–lattice interactions. Furthermore, this study emphasizes the important role of Gd 5d electrons in tuning Fe 3d-based magnetic contribution, which enables better understanding on the spin coupling in other related compounds and sheds light on the development of new magnetic and spintronic compounds.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Excited State Properties of Point Defects in Semiconductors and Insulators Investigated with Time-Dependent Density Functional Theory

Here, we present a formulation of spin-conserving and spin-flip hybrid time-dependent density functional theory (TDDFT), including the calculation of analytical forces, which allows for efficient calculations of excited state properties of solid-state systems with hundreds to thousands of atoms. We discuss an implementation on both GPU- and CPU-based architectures along with several acceleration techniques. We then apply our formulation to the study of several point defects in semiconductors and insulators, specifically the negatively charged nitrogen-vacancy and neutral silicon-vacancy centers in diamond, the neutral divacancy center in 4H silicon carbide, and the neutral oxygen-vacancy center in magnesium oxide. Our results highlight the importance of taking into account structural relaxations in excited states in order to interpret and predict optical absorption and emission mechanisms in spin defects.

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

Toward a Balanced Description of Ground and Excited States with Transcorrelated F12 Methods

By correlating only the 1-particle states occupied in the reference determinant, the conventional design for the single-reference R12/F12 explicitly correlated methods biases them toward the ground-state description, thereby making the treatment of response properties of the ground state, and energies and other properties of excited states less robust. While the use of multireference methods and/or extensions of the standard SP-projected geminals can achieve a more balanced description of ground and excited states, here we show that the same goals can be achieved by extending the action of F12 correlators to the occupied and valence unoccupied 1-particle states only. This design choice reflects the strong dependence of the optimal correlation length scale of the F12 ansatz on the orbital energies/structure, and helps to avoid the unphysical raising of the ground-state energy if the F12 geminals are used to correlate pairs of all 1-particle states. The improved F12 geminal design is incorporated into the unitary transcorrelation framework to produce a unitary 2-body Hamiltonian that incorporates the short-range dynamical correlation physics for ground and low-energy excited states in a balanced manner. This explicitly correlated effective Hamiltonian reduces the basis set requirement on the correlation-consistent basis cardinal number by 1 or more over the uncorrelated counterpart for the description of ground-state coupled-cluster singles and doubles (CCSD) energies, vertical excitation energies, and harmonic vibrational frequencies of equation-of-motion CCSD low-energy excited states.

Hamiltonians↗
DOE OSTI2022

How Well Does Kohn–Sham Regularizer Work for Weakly Correlated Systems?

Kohn–Sham regularizer (KSR) is a differentiable machine learning approach to finding the exchange-correlation functional in Kohn–Sham density functional theory that works for strongly correlated systems. Here we test KSR for a weak correlation. We propose spin-adapted KSR (sKSR) with trainable local, semilocal, and nonlocal approximations found by minimizing density and total energy loss. We assess the atoms-to-molecules generalizability by training on one-dimensional (1D) H, He, Li, Be, and Be 2+ and testing on 1D hydrogen chains, LiH, BeH 2 , and helium hydride complexes. The generalization error from our semilocal approximation is comparable to other differentiable approaches, but our nonlocal functional outperforms any existing machine learning functionals, predicting ground-state energies of test systems with a mean absolute error of 2.7 mH.

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

Nanoscale Magnetic Domains in Polycrystalline Mn 3 Sn Films Imaged by a Scanning Single-Spin Magnetometer

Noncollinear antiferromagnets with novel magnetic orders, vanishingly small net magnetization, and exotic spin related properties hold enormous promise for developing next-generation, transformative spintronic applications. A major ongoing research focus of this community is to explore, control, and harness unconventional magnetic phases of this emergent material system to deliver state-of-the-art functionalities for modern microelectronics. Here we report direct imaging of magnetic domains of polycrystalline Mn 3 Sn films, a prototypical noncollinear antiferromagnet, using nitrogen-vacancy-based single-spin scanning microscopy. Nanoscale evolution of local stray field patterns of Mn 3 Sn samples are systematically investigated in response to external driving forces, revealing the characteristic “heterogeneous” magnetic switching behaviors in polycrystalline textured Mn 3 Sn films. Furthermore, our results contribute to a comprehensive understanding of inhomogeneous magnetic orders of noncollinear antiferromagnets, highlighting the potential of nitrogen-vacancy centers to study microscopic spin properties of a broad range of emergent condensed matter systems.

77 NANOSCIENCE AND NANOTECHNOLOGY↗