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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Machine-Learning X-Ray Absorption Spectra to Quantitative Accuracy

Simulations of excited state properties, such as spectral functions, are often computationally expensive and therefore not suitable for high-throughput modeling. As a proof of principle, here we demonstrate that graph-based neural networks can be used to predict the x-ray absorption near-edge structure spectra of molecules to quantitative accuracy. Specifically, the predicted spectra reproduce nearly all prominent peaks, with 90% of the predicted peak locations within 1 eV of the ground truth. Besides its own utility in spectral analysis and structure inference, our method can be combined with structure search algorithms to enable high-throughput spectrum sampling of the vast material configuration space, which opens up new pathways to material design and discovery.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Global and Local Connectivities Describe Hydrogen Intercalation in Metal Oxides

We introduce global connectivity, Ω, which quantifies the detailed connectivity of a material and accurately captures reactivity behavior. Here, we demonstrate that combining global and local connectivity describes how metal oxides interact with hydrogen. Blending density functional theory, graph theory, and machine learning we built a reactivity model which accurately predicts hydrogen intercalation potentials of different metal oxides experimentally measured in the lab. The use of global connectivity can accelerate materials design through the development of novel structure-property relationships.

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

Hybrid interatomic potential for Sn

To design materials for extreme applications, it is important to understand and predict phase transitions and their influence on material properties under high pressures and temperatures. Atomistic modeling can be a useful tool to assess these behaviors. However, this can be difficult due to the lack of fidelity of the interatomic potentials in reproducing this high pressure and temperature extreme behavior. Here, in this work, a hybrid EAM-R—which is the combination of embedded atom method (EAM) and rapid artificial neural network potential—for Tin (Sn) is described which is capable of accurately modeling the complex sequence of phase transitions between different metallic polymorphs as a function of pressure. This hybrid approach ensures that a basic empirical potential like EAM is used as a lower energy bound. By using the final activation function, the neural network contribution to energy must be positive, assuring stability over the whole configuration space. This implementation has the capacity to reproduce density functional theory results at 6 orders of magnitude slower than a pair potential for molecular dynamics simulation, including elastic and plastic characteristics and relative energies of each phase. Using calculations of the Gibbs free energy, it is demonstrated that the potential precisely predicts the experimentally observed phase changes at temperatures and pressures across the whole phase diagram. At 10.2 GPa, the present potential predicts a first-order phase transition between body-centered tetragonal (BCT) β-Sn and another polymorph of BCT-Sn. This structure transforms into body-centered cubic near the experimentally reported value at 33 GPa. Thus, the Sn potential developed in this paper can be used to study complex deformation mechanisms under extreme conditions of high pressure and strain rates unlike existing potentials. Moreover, the framework developed in this paper can be extended for different material systems with complex phase diagrams.

36 MATERIALS SCIENCE↗
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↗
DOE OSTI2025

Experimental Validation of a Module Cell Cracking Model

The What's Cracking app can predict how changes in crystalline silicon photovoltaic (PV) module materials, design, and mounting affect its susceptibility for cell fracture under uniform loading. This work has experimentally validated the app. A set of commercial crystalline silicon PV modules was obtained for this study. The modules were uniformly loaded at three different mounting points, and their subsequent cell fractures were recorded. A large sample size allowed for the development of an experimental statistical model for cell fracture. Here, the comparison of the experiment to predictions from the app is in excellent agreement. Both experimental and modeling results also elucidate how moving the module mounting points toward the center of the module increases the probability of cell fracture.

14 SOLAR ENERGY↗
DOE OSTI2024

Nanosecond Transient Validation of Surge Arrester Models to Predict Electromagnetic Pulse Response

The impact of high-altitude electromagnetic pulse events on the electric grid is not fully understood, and validated modeling of mitigations, such as lightning surge arresters (LSAs) is necessary to predict the propagation of very fast transients on the grid. Experimental validation of high frequency models for surge arresters is an active area of research. Further, this article serves to experimentally validate a previously defined ZnO LSA model using four metal-oxide varistor pucks and nanosecond scale pulses to measure voltage and current responses. The SPICE circuit models of the pucks showed good predictability when compared to the measured arrester response when accounting for a testbed inductance of approximately 100 nH. Additionally, the comparatively high capacitance of low-profile arresters show a favorable response to high-speed transients that indicates the potential for effective electromagnetic pulse mitigation with future materials design.

42 ENGINEERING↗
DOE OSTI2020

Ultrafast solid-liquid intercalation enabled by targeted microwave energy delivery

In chemical reactions, the breaking and formation of chemical bonds usually need external energy to overcome the activation barriers. Conventional energy delivery transfers energy from heating sources via various media, hence losing efficiency and inducing side reactions. In contrast, microwave (MW) heating is known to be highly energy efficient through dipole interaction with polar media, but how exactly it transmits energy to initiate chemical reactions has been unknown. Here, we report a rigorous determination of energy delivery mechanisms underlying MW-enabled rapid hydrothermal synthesis, by monitoring the structure and temperature of all the involved components as solid-liquid intercalation reaction occurs using in situ synchrotron techniques. We reveal a hitherto unknown direct energy transmission between MW irradiation source and the targeted reactants, leading to greatly reduced energy waste, and so the ultrafast kinetics at low temperature. These findings open up new horizons for designing material synthesis reactions of high efficiency and precision.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Mechanism of structural colors in binary mixtures of nanoparticle-based supraballs

Inspired by structural colors in avian species, various synthetic strategies have been developed to produce noniridescent, saturated colors using nanoparticle assemblies. Nanoparticle mixtures varying in particle chemistry and size have additional emergent properties that affect the color produced. For complex multicomponent systems, understanding the assembled structure and a robust optical modeling tool can empower scientists to identify structure-color relationships and fabricate designer materials with tailored color. Here, we demonstrate how we can reconstruct the assembled structure from small-angle scattering measurements using the computational reverse-engineering analysis for scattering experiments method and use the reconstructed structure in finite-difference time-domain calculations to predict color. We successfully, quantitatively predict experimentally observed color in mixtures containing strongly absorbing nanoparticles and demonstrate the influence of a single layer of segregated nanoparticles on color produced. The versatile computational approach that we present is useful for engineering synthetic materials with desired colors without laborious trial-and-error experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Super-resolution imaging reveals resistance to mass transfer in functionalized stationary phases

Chemical separations are costly in terms of energy, time, and money. Separation methods are optimized with inefficient trial-and-error approaches that lack insight into the molecular dynamics that lead to the success or failure of a separation and, hence, ways to improve the process. We perform super-resolution imaging of fluorescent analytes in five different commercial liquid chromatography materials. Unexpectedly, we observe that chemical functionalization can block more than 50% of the material’s porous interior, rendering it inaccessible to small-molecule analytes. Only in situ imaging unveils the inaccessibility when compared to the industry-accepted ex situ characterization methods. Selectively removing some of the functionalization with solvent restores pore access without substantially altering the single-molecule kinetics that underlie the separation and agree with bulk chromatography measurements. Our molecular results determine that commercial “fully porous” stationary phases are over-functionalized and provide an alternative avenue to characterize and direct separation material design from the bottom-up.

Science & Technology - Other Topics↗
DOE OSTI2025

Unravelling electro-chemo-mechanical interplay in layered oxide cathode degradation in solid-state batteries

Solid-state batteries (SSBs) hold notable promise for advancing energy storage technologies. However, their commercial viability is limited by the poor cycle stability and complex degradation mechanism. This study underscores the pivotal role of electro-chemo-mechanical interactions in driving the failure of SSBs. Leveraging advanced x-ray imaging and spectroscopy techniques, we analyzed LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811) cathodes from cycled Li x In||Li 6 PS 5 Cl (LPSC)||NMC811 SSBs, uncovering the interplay between microstructure, chemical heterogeneity, mechanical characteristics, and electrochemical performance. Our results show that revealing electro-chemo-mechanical interactions is essential to develop strategies to suppress the degradation of SSBs. Particularly, we revisit a LiNbO 3 (LNO) coating layer to mitigate electrochemical degradation. The LNO@NMC811 cathode retains 116 milliampere-hours per gram after 200 cycles, showing excellent stability, while the uncoated NMC811 cathode keeps degrading over time, with suppressed chemical heterogeneity and mechanical failure. This work highlights the importance of synergizing advanced material design with coating techniques, ensuring uniform lithium flux and improving mechanical properties to achieve stable, high-performance SSBs.

Zheng, Xueli [SLAC National Accelerator Laboratory↗
DOE OSTI2024

Redox Activity Modulation in Extended Fluorenone-Based Flow Battery Electrolytes with π-π Stacking Effect

Redox flow battery shows promise for grid-scale energy storage. Aqueous organic redox flow batteries are particularly popular due to their potentially low material cost and safe water-based electrolyte. Commonly, redox active molecules used in this field feature aromatic rings, and increasing π-aromatic conjugation has been a popular strategy to achieve high energy density, high power density, and reduced crossover in new material design. However, this approach can inadvertently hinder redox activity depending on redox mechanism. This study reveals the underlying π-π stacking effect in extended aromatic redox active compounds, where aromatic radical intermediates are involved in the redox process. We report a molecular design strategy to mitigate the negative effect of π-π stacking by altering solvation dynamics and introducing molecular steric hindrance.

25 ENERGY STORAGE↗
DOE OSTI2025

Copper-containing layered oxide cathodes for sodium-ion batteries

Layered transition metal oxides are among the most promising cathode materials for sodium-ion batteries due to their high theoretical capacity, structural tunability, and cost-effectiveness. However, conventional Ni- and Co-based layered oxides are hindered by high raw material costs, limited elemental abundance, and phase instability during electrochemical cycling. Recently, copper has emerged as an attractive alternative transition metal, offering significant advantages in terms of redox activity, structural stabilization, voltage regulation, and rate performance. Unlike Ni and Co, Cu can facilitate unique redox mechanisms and enable more sustainable material design. This review systematically summarizes recent progress on Cu-containing layered sodium oxides, with emphasis on their structural characteristics, electrochemical behavior, and the critical roles that Cu plays within the host lattice. The insights provided herein aim to highlight the potential of Cu-substituted or Cu-containing layered oxides as a viable pathway toward high-performance and resource-accessible SIB cathodes for future energy storage applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Fermi Gases in Bichromatic Superlattices

The purpose of the program is the broad study of designer materials made of ultra-cold atoms and light, which provides new paradigms for emulating exotic layered systems. Bichromatic superlattices enable control and study of both dimensionality and dispersion in layered, strongly correlated Fermi gases, to model high-temperature superfluidity/superconductivity. Most layered materials are quasi-two-dimensional, neither two-dimensional, like a sheet, nor three-dimensional, like a gas, but somewhere in between. In quasi-2D layers with an unequal number of spin-up and spin-down electrons, particularly strong attraction between pairs of electrons with opposite spins is predicted to achieve the highest possible superconducting transition temperatures. To understand these materials, we emulate them with a layered, ultra-cold Fermi gas of 6Li atoms, magnetically tuned near a collisional (Feshbach) resonance, where precise control of the attraction, spin-composition, dimensionality and dispersion provides new tests of theory. The primary goals are of the program are: (1) Elucidation of the effects of dimensionality and confining potential shape on the enhancement of high-temperature superfluidity in a layered, strongly correlated Fermi gases; (2) Control of dispersion and the study of tunable Dirac points in one dimension.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Design Guidance for High Temperature Concentrating Solar Power Components

This report provides guidance for the design of components for concentrating power facilities operating at high temperatures and undergoing high, secondary thermal stresses relative to the applied primary pressure stress. The design rules were developed for the design of Generation 3 CSP tubular receivers manufactured from Alloy 740H, but are generally applicable to a wide range of component types undergoing similar loads. Part 1 of the report provides procedural design rules for components to be used in conjunction with the 2019 edition of the ASME Boiler & Pressure Vessel Code. Part 2 provides corresponding design data for Alloy 740H. Part 3 of the report is a commentary describing the rationale behind the design rules and the data underlying the design material properties. Finally, Part 4 provides an extensive set of worked sample problems detailing the application of the rules to CSP components.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Keyhole-mode Microscopy Dataset for Laser Powder-bed Fusion Modeling

Laser powder-bed fusion (LPBF) is an additive manufacturing (AM) technology that uses high-power sintering lasers to precisely construct metal designs. Material is accumulated by selectively sintering regions of a metal powder layer to a growing structure underneath forming a 3D geometry. Certain conditions make fusion in this process to operate in "keyhole-mode," characterized by targeted materials evaporating as plasma. While keyhole-mode operations can produce deeper molten pools than that observed in "conduction-mode", this mode of operation is often undesirable, as its molten regions can collapse on themselves, encapsulating metal vapors and forming cavities. The formation of such cavities negatively affects strength and consistency of the fused materials. To identify and avoid these detrimental effects of keyhole-mode operation, considerable data collection and analysis regarding this mode of operation is needed. Therefore, under the support of the "Open Data Initiative," Lawrence Livermore National Lab is releasing a dataset for analysis of this keyhole effect, and the conditions which transition operation from conduction-mode to keyhole-mode melting. This dataset consists of 600+ micrographs from laser powder-bed single track runs, with differing cross-section angles and input parameters, operating under both normal and keyhole mode operations. This journal documents the collection, organization, and usage of this dataset.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Thermal Scattering Law Data Development for Paraffin Wax

Paraffin wax is often used as a nuclear moderator to slow down the fast neutrons in experimental critical assemblies [1]. It is a colorless and soft solid material that consists primarily of straight-chain alkanes (n-alkanes), which are hydrocarbons with the general formula CnH2n+2 [2-3]. The length of the hydrocarbon chain ranges from C20 to C30 and higher [2]. It is distinguished by its solid state at room temperature and begins to melt above approximately 310 K [4]. Paraffin wax is a commonly employed substance in the manufacture of shielding. One of its noteworthy characteristics is its ability to effectively absorb the neutrons. Also, it possesses a high macroscopic cross section, which enables it to efficiently moderate neutrons. As a result, paraffin wax is extensively utilized in various applications where moderation and shielding of neutrons are needed. For simulations, it is necessary to evaluate its thermal scattering law (TSL) and cross sections. Computationally, classical molecular dynamics (CMD) simulations provide the capability of simulating atomic details. For example, several unary, binary, and few multi component mixtures have been investigated of the paraffin model by using molecular dynamics simulations [5-12]. An assessment of thermal neutron scattering in a heavy paraffinic oil treated both as a solid and a viscous fluid containing 25% linear branched paraffin (C30H62), 35% one ring cycloalkane (C30H60), 15% two rings cycloalkane (C30H58), and 25% aromatic (C30H60) chains has been studied using CMD simulations for producing TSL data [13]. Nevertheless, there is lack of TSL and cross section data for paraffin wax as most of the reported analyses focus on the unary and binary mixture of n-alkanes, which is not consistent with actual paraffin wax [2]. In this work, we applied the equilibrium CMD simulations technique to explore the structure and dynamical properties of wax, which are fundamental input to calculate the TSL. A paraffin wax system was modeled using the CMD code LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) [14-15] with the semi-empirical COMPASS [16] force field. The density of state (DOS) was calculated from the normalized velocity autocorrelation function (VACF), which is the Fourier transform of the normalized VACF. The DOS was used for the calculation of the TSL and thermal scattering cross sections. The paraffin wax atomic system was constructed by using the MedeA material design platform [17], and was benchmarked using available properties (i.e., density, bond lengths, angles, diffusivity, and viscosity).

Nuclear Criticality Safety Program (NCSP)↗
DOE OSTI2022

Historic Architectural Resource Survey of the Dosimetry Applications Research (DOSAR) Facility in the 7700 Area of the Oak Ridge National Laboratory

In May 2022, Cultural Resource Analysts, Inc., completed a historic architectural resource survey of buildings associated with the Dosimetry Applications Research Facility at the Oak Ridge National Laboratory. The laboratory is one of three Department of Energy facilities located on the Oak Ridge Reservation in Roane and Anderson Counties, Tennessee. The Dosimetry Applications Research Facility is located approximately 2 mi southeast of the main Oak Ridge National Laboratory campus. The survey included Buildings 7709, 7710, and 7712, which date to the 1960s. An additional DOSAR building (Building 7735) dates to the late 1980s and was not surveyed since it is outside the period of significance. The survey was conducted at the request of UT-Battelle, LLC, on behalf of the Department of Energy. As stipulated by the National Historic Preservation Act of 1966, as amended, the Department of Energy is required to identify any properties under its jurisdiction that are included in or eligible for inclusion in the National Register of Historic Places. In order to identify historic properties at the Oak Ridge National Laboratory, in 2017–2018 Cultural Resource Analysts, Inc., conducted a survey of the main campus as well as outlying facilities, publishing the findings in a 2018 report entitled Oak Ridge National Laboratory Historic Architectural Resource Survey. At the time of the 2017–2018 survey, buildings associated with the Dosimetry Applications Research Facility were not accessible for security reasons and the current report serves as an addendum to the 2018 report. In addition, the current survey incorporates information included in a documentation report on Building 7709 completed in 2019. The properties included in the current survey were also evaluated for their collective potential as a historic district. The identification of archaeological properties that are eligible for inclusion in the National Register of Historic Places is beyond the scope of this report. Cultural Resource Analysts, Inc., recommends that none of the buildings surveyed for the current report are individually eligible for listing in the National Register of Historic Places. However, the collective of buildings represents a facility that made notable contributions to the Oak Ridge National Laboratory’s scientific research endeavors from the 1960s to the 1980s, specifically in the field of Health Physics. The buildings and their associated features have also maintained their integrity of setting, materials, design, location, and association. Therefore, Cultural Resource Analysts, Inc., proposes the Dosimetry Applications Research Facility Historic District, which is recommended eligible for listing under Criterion A. The three buildings addressed in the current survey (Buildings 7709, 7710, and 7712) are recommended eligible as contributing resources of the historic district. The district boundary is scribed to incorporate the environs of these three facilities, as well as additional relevant features.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2023

Water Recovery From Cooling Tower Plumes

According to studies by the UN and the US State Department, we are on the path to an extreme freshwater shortage by 2030. The US’s largest water withdrawal source is power plants, which account for 39% of total US freshwater withdrawals, mostly for cooling. Cooling towers are the most common cooling system. To solve these problems and enable efficient water- based cooling – Infinite Cooling’s novel technology uses electric fields to ionize the air, charge the escaping water leaving cooling towers and direct the water toward mesh collectors where it collects and gets recycled for use in the cooling system. This technology was developed at MIT and was reduced to practice on a lab-scale prototype, and a prototype at the MIT Cogeneration Power Plant. This DOE award funded taking this technology from a lab-scale prototype to TRL 5 on an operating cooling tower in the field at the MIT Nuclear Research Laboratory. The funding helped to design and optimize an electrostatic plume collection system and test it in high-fidelity lab setting and in actual field conditions on a cooling tower. Throughout the award, Infinite Cooling investigated the formation of plumes on cooling towers, used that information to optimize the design, material and electrical properties of the collection device and quantified the collection yield via flow rate and water quality.

20 FOSSIL-FUELED POWER PLANTS↗