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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 OSTI2022

Structure of water-in-salt and water-in-bisalt electrolytes

We report a systematic diffraction study of two “water-in-salt” electrolytes and a “water-in-bisalt” electrolyte combining high-energy X-ray diffraction (HEXRD) with polarized and unpolarized neutron diffraction (ND) on both H 2 O and D 2 O solutions. The measurements provide three independent combinations of correlations between the different pairs of atom types that reveal the short- and intermediate-range order in considerable detail. The ND interference functions show pronounced peaks around a scattering vector Q ~ 0.5 Å -1 that change dramatically with composition, indicating significant rearrangements of the water network on a length scale around 12 Å. The experimental results are compared with two sets of Molecular Dynamics (MD) simulations, one including polarization effects and the other based on a non-polarizable force field. The two simulations reproduce the general shapes of the experimental structure factors and their changes with concentration, but differ in many detailed respects, suggesting ways in which their force fields might be modified to better represent the actual systems.

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

Correlating chemistry and mass transport in sustainable iron production

Steelmaking contributes 8% to the total CO 2 emissions globally, primarily due to coal-based iron ore reduction. Clean hydrogen-based ironmaking has variable performance because the dominant gas–solid reduction mechanism is set by the defects and pores inside the mm- to nm-sized oxide particles that change significantly as the reaction progresses. While these governing dynamics are essential to establish continuous flow of iron and its ores through reactors, the direct link between agglomeration and chemistry is still contested due to missing measurements. In this work, we directly measure the connection between chemistry and agglomeration in the smallest iron oxides relevant to magnetite ores. Using synthesized spherical 10-nm magnetite particles reacting in H 2 , we resolve the formation and consumption of wüstite (Fe 1-x O)—the step most commonly attributed to whiskering. Using X-ray diffraction, we resolve crystallographic anisotropy in the rate of the initial reaction. Complementary imaging demonstrated how the particles self-assemble, subsequently react, and grow into elongated “whisker” structures. Our insights into how morphologically uniform iron oxide particles react and agglomerate in H 2 reduction enable future size-dependent models to effectively describe the multiscale aspects of iron ore reduction.

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

LDRD conclusion poster - Synthesizing Heterometallic Uranium Single Crystals to Understand the Influence of the Secondary Metals on Uranyl Axial Bond Strength

Understanding how transition metals influenced the chemistry of lanthanide and actinide (f-element) materials is critical for advancing separation technologies, materials design, and coordination chemistry. This project examined how incorporating first-row transition metals affected the structural and spectroscopic properties of f-element coordination polymers. In uranium(VI)-based systems synthesized with 2,6-pyridinedicarboxylic acid (PDC) ligands, single-crystal X-ray diffraction and Raman spectroscopy revealed that the presence of transition metals shortened the uranyl axial bond and induced a blue shift in its symmetric stretching vibration—evidence of increased bond strength. Electronic structure analysis, including Density of States (DOS) calculations using density functional theory (DFT), revealed altered orbital overlaps and highlighted the role of transition metal d-orbitals in modulating bonding. Raman modes were modeled using truncated structural fragments in collaboration with the University of Notre Dame, and although the predicted frequencies were lower than experimental values, they remained within expected ranges. In parallel, similar experiments with cerium (Ce) in the presence of cobalt (Co) and PDC demonstrated multi-step single-crystal-to-single-crystal transformations—behavior not observed in the uranium systems. Initial products included light yellow, orange, and polycrystalline materials. Single-crystal X-ray diffraction studies, conducted in collaboration with the Colorado School of Mines, identified the yellow phase as monometallic Ce(PDC)2(H2O)2·4H2O and the orange phase as heterometallic Ce2Co(PDC)4(H2O)6. After standing in solution for one week, both phases fully transformed into a dark yellow crystalline phase, [Ce3(PDC)5(H2O)8].6(H2O). Remarkably, this transformation was reversible—disturbing the equilibrium by removing some crystals caused reversion to the initial Ce(PDC)2(H2O)2·4H2O phase, highlighting dynamic behavior. All three structures were previously unreported. Solid-state UV-visible and Raman spectroscopy further distinguished these phases, revealing ligand-to-metal charge transfer involving Ce and characteristic d–d transitions from Co(II). The precise mechanism driving these transformations remained unclear; however, pH-dependent experiments confirmed that the transformation did not occur when the pH decreased. Overall, the project demonstrated that transition metals could be employed to tune bonding interactions, structural dimensionality, and optical properties in f-element materials, establishing new pathways for designing functional heterometallic systems. The work resulted in several novel structural discoveries and fostered productive collaborations with the University of Notre Dame and the Colorado School of Mines.

37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗
DOE OSTI2026

Passivation‐Induced Species Dynamics and Microstructural Evolution in Solid‐State Lithium–Sulfur Cathodes

Solid-state lithium–sulfur (SSLS) batteries offer high theoretical energy density, yet their practical viability is hindered by poor sulfur utilization and limited rechargeability. At the core of this challenge lies the passivating nature of Li 2 S, which restricts ionic and electronic transport, suppresses interfacial activity, and severely impedes the reversibility of electrochemical reactions. In this study, we elucidate the mechanistic origins of these limitations by resolving how charge and discharge species form, grow, and spatially evolve within the cathode microstructure under varied current densities and electrode compositions. By resolving the species distribution at the particle scale and coupling it with Raman spectroscopy and X-ray diffraction, we demonstrate how Li 2 S formation induces localized surface passivation that progressively limits electrochemical accessibility within the cathode microstructure. Sulfur utilization is found to be strongly governed by the interplay between sulfur loading, residual porosity, and interfacial architecture. High sulfur contents result in buried, electrochemically isolated domains due to poor solid electrolyte (SE) percolation, while low sulfur contents trigger SE degradation via parasitic reactions. The resulting sulfur-porosity maps delineate the mechanistic boundaries between reversible and transport-limited regimes, offering actionable design guidance for SSLS cathodes with enhanced sulfur utilization.

electrode microstructure↗
DOE OSTI2026

Diethylenetriamine-functionalized graphene oxide: Insights into ion adsorption and applications in rare earth element separation

The growing demand for critical minerals and materials requires atom- and energy-efficient, selective separations to overcome the challenges posed by the similar chemical and physical properties of the rare earth elements (REEs) and their low concentrations in unconventional domestic feedstocks. Here, in this study, we developed diethylenetriamine-functionalized graphene oxide (DETA-GO) as a membrane material for REE adsorption and separation. Synthesis conditions were optimized to maximize nitrogen incorporation while also preserving GO dispersibility for facile membrane fabrication. We investigated the mechanism of amine functionalization, the nitrogen-bonding configurations, the organization of the interlayer transport channels, and the resulting effects on ion and water transport for REE separations. Neat-GO and DETA-GO multilayer laminate membranes were fabricated by vacuum filtration onto polymer supports. To investigate the effects of amine functionalization, the membranes were characterized using scanning electron microscopy, Raman, Fourier transform infrared, and X-ray photoelectron spectroscopy, as well as grazing-incidence X-ray diffraction measurements. Ion permeation experiments with representative lanthanum (La 3+ ) and ytterbium (Yb 3+ ) solutions revealed enhanced ion adsorption and water transport through DETA-GO membranes compared to neat-GO. The strong affinity of the membranes for multivalent REEs was also validated with conductivity and inductively coupled plasma mass spectrometry measurements. Atomistic insight into the role of amine functionalization in modulating nanochannel architecture and long-term stability, optimizing adsorption sites, and regulating REE and water transport was obtained using classical molecular dynamics simulations. Collectively, our joint experimental and theoretical study demonstrates the potential of DETA-GO membranes for selective REE separations, offering insights into ion-binding mechanisms, water-transport properties, and nanochannel optimization for the recovery of critical materials from aqueous feedstocks.

Adsorbent↗
DOE OSTI2017

Tuning inner-layer oxygen functional groups of reduced graphene oxide by potentiostatic oxidation for high performance electrochemical energy storage devices

The electrochemical lithiation/delithiation of oxygen-containing functional groups (OCFGs) of nanocarbon materials, particularly graphene, have attracted intensive interest in recent years. Here, we propose a controllable potentiostatic oxidation approach to tune the OCFGs of as-prepared reduced graphene oxide (rGO) in a carbonate-based electrolyte to improve the specific capacity and rate capability. Furthermore, by X-Ray absorption spectroscopy in total fluorescence yield mode and X-Ray diffraction, we confirm that potentiostatic oxidations generate new OCFGs in the inner-layer of rGO. The content of OCFGs increases as oxidation potential being elevated. Such increasing of OCFGs in quantity significantly enhances the capacity. For instance, the specific capacity of 170.4 mAh g -1 for pristine rGO electrode is increased to 290.5 mAh g -1 after the oxidation at 5.0 V. Finally, we demonstrate that oxidations at moderate potentials can reduce the electrochemical and ohmic polarizations of rGO electrodes without deteriorating diffusion dynamic, thereby improving rate capability. After the optimal oxidation at 4.7 V, rGO electrode exhibits an excellent rate capability, delivering 58.4 mAh g -1 at 20 A g -1 .

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

Finite temperature properties of uranium mononitride

Uranium mononitride (UN) is a promising nuclear fuel that combines the advantageous properties of readily used UO 2 and uranium alloys, such as high melting temperature and high uranium density, and thermal conductivity, respectively. A better understanding of UN behavior at operating temperatures can be obtained from finite temperature data, such as elastic properties. To get this information, ab initio molecular dynamics (AIMD) simulations were performed at five different temperatures using constant volume (NVT) and constant pressure (NPT) ensembles. Initially, the performance of PBE functional in reproducing experimental crystallographic properties and magnetic ordering is assessed. The finite temperature phonon dispersions are calculated using NVT simulation results, which show a softening of the phonon modes with increasing temperature. The NPT results are used to obtain the thermal expansion of UN and finite temperature electronic properties. The calculated thermal expansion is compared with our measurements using neutron diffraction. Additionally, the temperature dependent elastic properties of UN are evaluated using the strain-stress method in AIMD simulations, indicating that UN becomes softer and more compressible with increasing temperature. Also, the calculated Young’s modulus slope is in very good agreement with the experiment. The finite temperature heat capacity and electronic thermal conductivity are calculated from AIMD simulations, which are in better agreement with the experiment than the heat capacity and thermal conductivity calculated using the structures relaxed at 0K. Finally, the thermal diffusivity from AIMD has opposite temperature dependence compared to experimental results, which we argued comes from the underestimated electronic thermal conductivity.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Engineering the Microstructure and Morphology of Explosive Films via Control of Interfacial Energy

Physical vapor deposition of organic explosives enables growth of polycrystalline films with a unique microstructure and morphology compared to the bulk material. This study demonstrates the ability to control crystal orientation and porosity in pentaerythritol tetranitrate films by varying the interfacial energy between the substrate and the vapor-deposited explosive. Additionally, variation in density, porosity, surface roughness, and optical properties is achieved in the explosive film, with significant implications for initiation sensitivity and detonation performance of the explosive material. Various surface science techniques, including angle-resolved X-ray photoelectron spectroscopy and multiliquid contact angle analysis, are utilized to characterize interfacial characteristics between the substrate and explosive film. Optical microscopy and scanning electron microscopy of pentaerythritol tetranitrate surfaces and fracture cross sections illustrate the difference in morphology evolution and the microstructure achieved through surface energy modification. X-ray diffraction studies with the Tilt-A-Whirl three-dimensional pole figure rendering and texture analysis software suite reveal that high surface energy substrates result in a preferred (110) out-of-plane orientation of pentaerythritol tetranitrate crystallites and denser films. Low surface energy substrates create more randomly textured pentaerythritol tetranitrate and lead to nanoscale porosity and lower density films. This work furthers the scientific basis for interfacial engineering of polycrystalline organic explosive films through control of surface energy, enabling future study of dynamic and reactive detonative phenomena at the microscale. Results of this study also have potential applications to active pharmaceutical ingredients, stimuli-responsive polymer films, organic thin film transistors, and other areas.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Barrierless nucleation in glassy precursors drives zeolite formation

Zeolites are crystalline, microporous silicates widely used in catalysis and separations, yet the molecular mechanisms of their formation remain unresolved. Experiments indicate that hydrothermal synthesis of silica zeolites from clear solution proceeds through amorphous nanoaggregates that gradually develop zeolite order in an apparently continuous amorphous to crystal transformation. Here, we combine molecular simulations with advanced algorithms that identify zeolite order and computer vision to elucidate the pathway from clear solution to zeolite nanocrystal. We show that at conditions of hydrothermal synthesis of silica zeolites, the transformation of precursor aggregate into zeolite is not limited by nucleation barriers but by the slow dynamics of reorganization in the glassy precursor matrix. The negligible nucleation barriers result in spinodal-like crystallization that leads to a gradual formation of a mosaic of small crystallites that explain the seemingly continuous character of zeolite crystallization and the catalytic activity of X-ray amorphous, protozeolites and embryonic zeolites. We find that zeolite-like porosity and short-range order emerge early within glassy precursors, well before crystallinity is detected in transmission electron microscopy (TEM) images or X-ray diffraction. The nanoaggregate’s temperature-size phase diagram reveals a convergence of the zeolite–amorphous equilibrium and maximum crystallization rate at ~3 nm diameter nanoparticle diameters and ~200 °C. This convergence signals the termination of the first-order amorphous-to-zeolite transition. Our results provide a unifying framework for understanding nucleation of silica zeolites from solution and suggest that barrierless nucleation may govern the formation of other nanoparticle systems, including minerals and oxides synthesized far below their bulk melting points.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Ab initio evidence for nonthermal characteristics in ultrafast laser melting

Laser melting of semiconductors has been observed for almost 40 years; surprisingly, it is not well understood where most theoretical simulations show a laser-induced thermal process. Ab initio nonadiabatic simulations based on real-time time-dependent density functional theory reveal intrinsic nonthermal melting of silicon, at a temperature far below the thermal melting temperature of 1680 K. Both excitation threshold and time evolution of diffraction intensity agree well with experiment. Nonthermal melting is attributed to excitation-induced drastic changes in bonding electron density, and the subsequent decrease in the melting barrier, rather than lattice heating as previously assumed in the two-temperature models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Dynamic transmission control based on all-dielectric Huygens metasurfaces

Tunable metasurfaces open new doors for achieving dynamic wavefront manipulation in an ultracompact footprint. Dielectric metasurfaces are particularly attractive for this application due to their low-loss modes. However, their volumetric modes make them difficult to dynamically tune compared to plasmonic variants with strong field confinement. We overcome this challenge by combining dielectric resonators with an epsilon-near-zero (ENZ) mode in a thin film. By tuning the coupling between modes in the resonators and the ENZ thin film, active control over the transmittance amplitude is achieved. Operating at the wavelength of the Huygens mode, we demonstrate transmittance modulation with an on-state transmittance of 70% and a modulation depth of 31%. In addition, we create a tunable diffraction grating and demonstrate its potential use in beam steering applications. Finally, this approach provides a new avenue for high-speed and low-power modulation of dielectric metasurfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Mechanical Response of Additively Manufactured Stainless Steel 304L Across a Wide Range of Loading Conditions

The mechanical response of additively manufactured (AM) stainless steel 304L has been investigated across a broad range of loading conditions, covering 11 decades of strain rate, and compared with the behaviors of traditional ingot-derived (wrought) material. In general, the AM material exhibits a greater strength and reduced ductility compared with the baseline wrought form. These differences are consistently found from quasi-static and high strain rate tests. A detailed investigation of the microstructure, the defect structure, the phase, and the composition of both forms reveals differences that may contribute to the differing mechanical behaviors. Compared with the baseline wrought material, dense AM stainless steel 304L has a more complex grain structure with substantial sub-structure, a fine dispersion of ferrite, increased dislocation density, oxide dispersions and larger amounts of nitrogen. In-situ neutron diffraction studies conducted during quasi-static loading suggest that the increased strength of AM material is due to its initially greater dislocation density. The flow strength of both forms is correlated with dislocation density through a square root dependence akin to a Taylor-like relationship. Neutron diffraction measurements of lattice strains also correlate with a crystal plasticity finite element simulations of the tensile test. Other simulations predict a significant degree of elastic and plastic anisotropy due to crystallographic texture. Hopkinson tests at higher strain rates $\dot{ε}$ = 500 and 2500 s -1 ) also show a greater strength for AM stainless steel 304L; although, the differences compared with wrought are reduced at higher strain rates. Gas gun impact tests, including reverse ballistic, forward ballistic and spall tests, consistently reveal a larger dynamic strength in the AM material. The Hugoniot Elastic Limit (HEL) of AM SS 304L exceeds that of wrought material although considerable variability is observed with the AM material. Forward ballistic testing demonstrates spall strengths of AM material (3.27 -- 3.91 GPa) that exceed that of the wrought material (2.63 -- 2.88 GPa). The Hugoniot equation-of-state for AM samples matches archived data for this metal alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Support of Adhesion Mechanisms in Al 2 O 3 Aerosol Deposition Through Laser-Induced Particle Impact Testing

Aerosol deposition (AD) is a kinetic spray process capable of depositing ceramic coatings at room temperature, but AD process development is generally a laborious exploration of a large process parameter space. Here, this paper presents a case study investigating whether laser-induced particle impact testing (LIPIT) could be applied to expedite development of an alumina (Al 2 O 3 ) coating on nickel (Ni): Specifically, whether LIPIT measurements could predict critical velocities of adhesion on Ni and Al 2 O 3 , and the effect of ball milling the Al 2 O 3 powder. Because LIPIT has a diffraction-limited lower bound on imageable particle size, the usefulness of Al 2 O 3 powder agglomerates as a proxy for single particles was additionally studied. Overall, LIPIT measurements and AD sprays agreed that ball milling dramatically improves adhesion. Additionally, LIPIT measurements of critical velocity of adhesion of Al 2 O 3 powder agglomerates on Ni and Al 2 O 3 substrates (150 meters per second [m/s] and 250 m/s, respectively) quantitatively agreed with predictions from a previously published model based on picoindentation and molecular dynamics simulations. Together, these findings support the established hypothesis that Al 2 O 3 adheres via a dislocation-mediated mechanism in AD, that Al 2 O 3 powder agglomerates adhere as individual constituent particles rather than collectively, and that, for this case study, LIPIT measurements were predictive of AD process parameters.

Al2O3↗
DOE OSTI2026

Laser-Induced Enhancement of Acoustic Mode Quality Factor Revealed by Correlated Single-Particle Optical and Electron Microscopy

Acoustic modes in plasmonic nanostructures provide fundamental insights into their optomechanical behavior at the nanoscale, enabling emerging applications in plasmon-enhanced optomechanics, ultrasensitive sensing, and nanoscale energy transduction. Here we explore the modulation of acoustic phonon dynamics in lithographically fabricated gold nanodisks via laser-induced photothermal annealing. Using a correlated approach that utilizes both single-particle transient extinction spectroscopy and advanced electron microscopy, we directly link nanoscale structural transformations to changes in mechanical properties as probed through the coherence of the excited acoustic modes. Specifically, ultrafast pump–probe microscopy reveals an enhancement in the acoustic mode quality factor of annealed gold nanodisks, indicative of reduced damping and improved vibrational coherence. Structural characterization via scanning electron microscopy and electron backscatter diffraction confirms that photoinduced annealing results in smoother surface morphology and overall enhanced crystallinity. The improved crystalline order reduces defect and crystal boundary scattering, which we suggest as the reason underlying the lower quality factor before annealing. Furthermore, these findings demonstrate that targeted structural engineering at the nanoscale offers a powerful strategy for optimizing the optomechanical performance of plasmonic nanostructures, with broad implications for the design of next-generation nanophotonic and optomechanical systems.

Annealing (metallurgy)↗
DOE OSTI2018

Tracking the Progression of Anion Reorientational Behavior between α-Phase and β-Phase Alkali-Metal Silanides, MSiH 3 , by Quasielastic Neutron Scattering

Quasielastic neutron scattering (QENS) measurements over a wide range of energy resolutions were used to probe the reorientational behavior of the pyramidal SiH 3 - anions in the monoalkali silanides (MSiH 3 , where M = K, Rb, and Cs) within the low-temperature ordered β-phases, and for CsSiH 3 , the high-temperature disordered α-phase and intervening hysteretic transition region. Maximum jump frequencies of the β-phase anions near the β-α transitions range from around 10 9 s -1 for β-KSiH 3 to 10 10 s -1 and higher for β-RbSiH 3 and β-CsSiH 3 . The β-phase anions undergo uniaxial 3-fold rotational jumps around the anion quasi-C 3 symmetry axis. CsSiH 3 was the focus of further studies to map out the evolving anion dynamical behavior at temperatures above the β-phase region. As in α-KSiH 3 and α-RbSiH 3 , the highly mobile anions (with reorientational jump frequencies approaching and exceeding 10 12 s -1 ) in the disordered α-CsSiH 3 are all adequately modeled by H jumps between 24 different locations distributed radially around the anion center of gravity, although even higher anion reorientational disorder cannot be ruled out. QENS data for CsSiH 3 in the transition region between the α- and β-phases corroborated the presence of dynamically distinct intermediate ( i -) phase. The SiH 3 - anions within i -phase appear to undergo uniaxial small-angular-jump reorientations that are more akin to the lower-dimensional β-phase anion motions rather than to the multidimensional α-phase anion motions. Moreover, they possess orientational mobilities that are an order-of-magnitude lower than those for α-phase anions but also an order-of-magnitude higher than those for β-phase anions. Combined QENS and neutron powder diffraction results strongly suggest that this i -phase is associated chiefly with the more short-range-ordered, nanocrystalline portions (invisible to diffraction) that appear to dominate the CsSiH 3 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

$A$-type antiferromagnetic order and magnetic phase diagram of the trigonal Eu spin-$\frac{7}{2}$ triangular-lattice compound $\mathrm{EuSn_2As_2}$

The trigonal compound EuSn 2 As 2 was recently discovered to host Dirac surface states within the bulk band gap and orders antiferromagnetically below the N´eel temperature T N = 23.5(2) K from neutron-diffraction measurements. Here the magnetic ground state of single-crystal EuSn 2 As 2 and the evolution of its properties versus temperature T and applied magnetic field H are reported. Included are the zero-field single-crystal neutron diffraction measurements versus T, magnetization M(H, T), magnetic susceptibility χ(H, T) = M(H,T)/H, heat capacity C p (H, T), and electrical resistivity ρ(H, T) measurements. The neutron-diffraction and χ(T) measurements both indicate a collinear A-type antiferromagnetic (AFM) structure below T N , where the Eu 2+ spins S = 7/2 in a triangular ab-plane layer (hexagonal unit cell) are aligned ferromagnetically in the ab plane whereas the spins in adjacent Eu planes along the c axis are aligned antiferromagnetically. The χ(H ab , T) and χ(Hc, T) data together indicate a smooth crossover between the collinear AFM alignment and an unknown magnetic structure at H ≈ 0.12 T. Dynamic spin fluctuations up to 60 K are evident in the χ(T), Cp(T) and ρ(H, T) measurements, a temperature that is more than twice T N . The ρ(H, T) is consistent with a low-carrier-density metal with strong magnetic scattering and does not reflect a contribution of the topological state of the material as reported earlier by ARPES measurements. This observation is consistent with previous ones for other topological insulators where the chemical potential is above the Dirac point so that ARPES readily detects the surface states, whereas resistivity measurements do not. Finally, the magnetic phase diagrams for both H ∥ c and H ∥ ab in the H-T plane are constructed from the T N (H), χ(H, T), Cp(H, T), and ρ(H, T) data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Advanced Features and Recent Developments in the WEC-Sim Open-Source Design Tool: Preprint

WEC-Sim is an open-source tool developed in Matlab/Simulink to simulate wave energy converters. WEC-Sim has been developed jointly by the National Renewable Energy Laboratory (NREL) and Sandia National Laboratories (SNL) since its initial release in 2014. WEC-Sim simulations are performed in the time domain based on the radiation and diffraction method using hydrodynamics coefficients derived from boundary element method (BEM)-based frequency-domain potential flow solvers (e.g., WAMIT, NEMOH, Capytaine, or ANSYS-AQWA). Within this level of modeling fidelity, WEC-Sim can handle floating body hydrodynamics, mechanical and electrical power generation methods, advanced control implementation, mooring systems, and other unique applications such as desalination. WEC-Sim functionalities are developed using Simulink blocks and Matlab functions. WEC-Sim is capabilities include simulation of different wave conditions, constraints and PTOs, body dynamics, mooring systems, among other advanced features such as nonlinear hydrodynamics, nonlinear PTOs, body-to-body interactions, etc.

hydrodynamics modeling↗
DOE OSTI2025

Hydride Migration within RhH 2 Ag 19 Superatom: A Combined Neutron Diffraction and DFT Analysis

Abstract An investigation combining neutron diffraction and DFT allows determining the most likely hydride migration pathway within the icosahedral metal framework of [RhH 2 Ag 19 {S 2 P(O n Pr) 2 } 12 ] (RhH 2 Ag 19 ). Starting from the experimentally derived solid‐state structures, a computational analysis is able to reveal an energetically favorable migration pathway with a maximum energy barrier of 4.2 kcal mol −1 . The two hydrides migrate simultaneously within the Rh@Ag 12 icosahedral core, traversing several positional isomers. This study expands the understanding of hydride dynamics in nanoclusters and provides critical insights into the structural flexibility of the superatom framework. These findings have significant implications for hydrogen storage, catalysis, and the design of advanced hydride‐containing materials.

Chemistry↗