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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Microscopic theory of onset of decaging and bond-breaking activated dynamics in ultradense fluids with strong short-range attractions

We theoretically study thermally activated “in cage” elementary dynamical processes that precede full structural relaxation in ultra-dense particle liquids interacting via strong short range attractive forces. The analysis is based on a microscopic theory formulated at the particle trajectory level built on the dynamic free energy concept and an explicit treatment of how attractive forces control the formation and lifetime of physical bonds. Mean time scales for bond breaking, the early stage of cage escape, and non-Fickian displacement by a fixed amount are analyzed in the repulsive glass, bonded repulsive (attractive) glass, fluid, and dense gel regimes. The theory predicts a strong length-scale-dependent growth of these time scales with attractive force strength at fixed packing fraction, a much weaker slowing down with density at fixed attraction strength, and a strong decoupling of the shorter bond breaking time with the other two time scales that are controlled mainly by perturbed steric caging. All results are in good accord with simulations, and additional testable predictions are made. In conclusion, the classic statistical mechanical projection approximation of replacing all bare attractive and repulsive forces with a single effective force determined by pair structure incurs major errors for describing processes associated with thermally activated escape from transiently localized states.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Eigenvalue-Based Micromagnetic Analysis of Switching in Spin-Torque-Driven Structures

We present an eigenvalue-based approach for studying the magnetization dynamics in magnetic nanostructures driven by spintronic excitations, such as spin-transfer torque and spin-orbit torque. The approach represents the system dynamics in terms of normal oscillation modes (eigenstates) with corresponding complex eigenfrequencies. The dynamics is driven by a small number of active eigenstates and often considering just a single eigenstate is sufficient. We develop a perturbation theory that provides semianalytical dynamic solutions by using eigenstates for the case in the absence of damping and spintronic excitations as a basis. The approach provides useful insights into dynamics in such systems and allows solving several difficulties in their modeling, such as extracting the switching current in magnetic random-access memories and understanding switching mechanisms. We show that the presented approach directly predicts the critical switching current, i.e., switching current for an infinite time. The approach also provides solutions for the switching dynamics allowing the switching current to be obtained for a finite switching time, provided that the system symmetry is broken, e.g., by tilting the polarizer, so that switching by a finite pulse is possible.

42 ENGINEERING↗
DOE OSTI2026

pathSQE : an automated workflow for single-crystal inelastic neutron scattering data processing and analysis

Inelastic neutron scattering (INS) experiments utilizing modern time-of-flight spectrometers enable the comprehensive mapping of the energy (E)- and momentum (Q)-resolved dynamical structure factor of single crystals, probing both the lattice and magnetic excitations. Yet, the large size and complexity of four-dimensional INS data are challenging current analysis workflows, often resulting in an underutilization of the measured information. To help address this issue, this paper introduces new software interfaced with the Mantid framework, pathSQE, designed to streamline the processing, analysis and interpretation of 4D single-crystal INS data. By automating key tasks such as 1D/2D slicing, symmetrization, Brillouin zone folding, data visualization, prioritization and filtering, and comparisons with simulations, pathSQE facilitates and accelerates INS data analysis workflows. Here, this paper outlines the features and implementation and provides several illustrations of the use of pathSQE on data collected on single crystals using direct-geometry time-of-flight spectrometers at the Spallation Neutron Source, including Ge, FeSi, MnO and SnS single-crystal measurements on the ARCS, HYSPEC and CNCS neutron spectrometers. Beyond streamlining post-experiment data processing, pathSQE establishes an automated and modular processing pipeline that could support future real-time experiment steering.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Developing new alkaline ceramics as possible CO 2 chemisorbents at high temperatures: The lithium and sodium yttriates (LiYO 2 and NaYO 2 ) cases

In this work, lithium and sodium yttriates (LiYO 2 and NaYO 2 ) were synthesized, characterized and tested as possible carbon dioxide (CO 2 ) captors. All the experimental syntheses and analyses were supported by the theoretical thermodynamic calculations, showing that both ceramics would be able to chemisorb CO 2 in a wide temperature range. Therefore, both ceramics were prepared by solid-state reaction and structurally characterized. In fact, the structural characterization evidenced that sodium atoms are located in a octahedral close-packed structure, while lithium ions are not so packed. The lithium ions are, indeed, in a highly distorted tetrahedron, tending to square-planar coordination. Then, based on the theoretical and structural analysis, LiYO 2 and NaYO 2 samples were investigated for the CO 2 capture process through dynamic and isothermal thermogravimetric experiments. All these experiments showed that LiYO 2 has better CO 2 capture properties than NaYO 2 , which was further correlated with the crystal structures of each ceramic. Furthermore, both ceramics presented similar CO 2 capture efficiencies regardless of the CO 2 concentration. Finally, LiYO 2 sample was tested for cyclic CO 2 chemisorption-desorption processes. The obtained results showed that the CO 2 capture efficiency is maintained high at least through 10 cycles. Therefore, these alkaline yttriates seem to present interesting alternatives as high and moderate temperature CO 2 captors, applicable for post-combustion industrial capture processes.

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

Identification of Dynamic Force Coefficients for an Additively Manufactured Hermetic Squeeze Film Bearing Support Damper Utilizing a Pass-Through Channel

Abstract The following paper presents breakthrough experimental results for a new hermetic squeeze film damper (HSFD) concept that is integrally designed within an externally pressurized tilting-pad radial gas bearing support. The flexibly damped gas bearing module was designed for a 7.2″ (183 mm) diameter shaft and fabricated using direct metal laser melting (DMLM); also known as additive manufacturing. The bearing and HSFD were sized based on ongoing studies for oil-free supercritical carbon dioxide (sCO2) power turbines in the 8.5 MW–10 MW power range. The development of the new damper concept was motivated by past dynamic testing on HSFD, which generated frequency-dependent stiffness and damping force coefficients. In efforts to eliminate the frequency dependency, a new HSFD architecture was conceived that adds accumulator volumes and a pass-through channel to previously conceived HSFD flow network designs. The other motivation for the work is the need to develop a cost-effective and reliable oil-free bearing technology that is scalable to large power turbomachinery applications. There were several objectives for the following work. The first objective was to successfully design and fabricate a single piece bearing-damper using additive manufacturing, while dimensionally controlling critical design features. The paper discusses the manufacturing steps and shows cut-ups that reveal adequate clearance control capability with internal damper clearances. The second objective was to perform experimental testing with the new HSFD design in efforts to extract stiffness and damping coefficients for excitation frequencies within 20–160 Hz and peak vibration amplitudes between 0.25 mils (6.35 microns) to 1 mil (25.4 microns). The test results for a single HSFD bearing module indicated that the design modifications to the HSFD architecture were successful in eliminating nearly all the frequency dependencies for the stiffness force coefficient. The dynamic tests yielded a stiffness coefficient that varied between 112 klb/in. (19.6 MN/m) and 96 klb/in. (16.8 MN/m). The damping force coefficient however, exhibited relatively more variation with frequency with values residing between 175 lb-s/in. (31 kN-s/m) to 214 lb-s/in. (37 kN-s/m). Finally, the paper advances a three-dimensional fluid-structure interaction (FSI) model using transient finite element analysis (FEA) coupled to a computational fluid dynamics (CFD) model. The FSI analysis performed between 20 Hz and 80 Hz was used to predict the stiffness and damping of the HSFD using a quarter-section model of the damper. The FSI analysis was able to support test results by showing only a 6–7.4% change in the magnitude of force coefficients. Stiffness predictions agree reasonably well with experiments whereas damping is underpredicted.

Engineering↗
DOE OSTI2025

Nonadiabatic dynamics of photoexcited thiopyridone isomers: An interplay between El-Sayed’s conditions and energy gap law

We investigated the non-adiabatic dynamics of photoexcited thiopyridone systems across their ortho-, meta-, and para-isomeric forms. The relaxation pathways of the three isomers in both gas phase and solvent environments are mapped using surface hopping dynamics based on time-dependent density functional theory. Our analysis highlights the influence of isomeric structures on photophysical behavior, offering insights into design principles to control photochemical phenomena. The simulations suggest a systematic reduction in the rate of intersystem crossing (ISC) from ortho- to meta- to para-isomer. Comparisons with multiconfigurational wave function methods in the gas phase further demonstrate how electronic structure influences the predicted dynamical pathways. The simulated dynamics demonstrates that the spin–orbit coupling strength alone does not determine the rate of ISC, as both state energetics and underlying electronic and structural features play decisive roles. These aspects explain the much slower ISC in the para-isomer, as well as the non-negligible role of the El-Sayed forbidden pathway in the computed ISC dynamics.

Complete-active space self-consistent field↗
DOE OSTI2026

Evaluating ecosystem water use efficiency under drought stress: a case study of the Helan Mountain region, northwest China

Context Water use efficiency (WUE) is a fundamental ecological indicator links carbon assimilation and water loss in terrestrial ecosystems. Understanding its responses to drought stress is essential for adaptive ecosystem management, particularly in climate-sensitive mountain landscapes. Objectives This study aimed to investigate drought-driven variations in WUE across major vegetation types in the Helan Mountain region of Northwest China. Specifically, we sought to identify dominant ecological drivers of WUE variability and to disentangle their relative importance and causal pathways. Methods We quantified WUE using the Moderate Resolution Imaging Spectroradiometer (MODIS) products and the Drought Severity Index (DSI) data from 2001 to 2020. To examine WUE – drought relationships across contrasting vegetation types, we employed a spatially explicit analytical framework integrating Random Forest (RF) modeling, partial correlation analysis, and structural equation modeling (SEM). Results Regional WUE exhibited relatively stable interannual dynamics, yet pronounced spatial heterogeneity that was strongly modulated by drought conditions. Vegetation properties, particularly Leaf Area Index (LAI) and Normalized Difference Vegetation Index (NDVI), emerged as the dominant determinants of WUE, with NDVI alone explaining over 20% of its spatial variance in forest and grassland during non-drought periods. SEM analyses revealed that climate forcing influenced WUE mainly through indirect pathways mediated by soil moisture availability and vegetation structural dynamics, rather than through direct climatic controls. Among all regulating factors, LAI acted as the central control node governing ecosystem carbon–water coupling. In contrast, short-term climatic stress, especially atmospheric demand and drought duration, exerted weak or negative direct effects on WUE. Ecosystem-specific responses were observed, with croplands mainly regulated by soil water availability, whereas forests and grasslands showed more sensitive to atmospheric drought stress. Together, these results reveal a hierarchical control framework where soil–vegetation interactions mediate climate impacts on WUE, driving strong spatial heterogeneity in drought responses across mountain landscapes. Conclusions Our findings highlight the pivotal role of indirect drought effects mediated by vegetation and soil processes in shaping ecosystem WUE. The identified soil–vegetation–climate regulatory hierarchy provides mechanistic insight into landscape–scale drought sensitivity and supports integrated modeling approaches for evaluating ecosystem resilience and sustainable management in arid mountain regions.

China↗
DOE OSTI2022

Atomistic modeling of tensile deformation and fracture of carbon fibers: Nanoscale stress redistribution, effect of local structural characteristics and nanovoids

The mechanisms of tensile deformation and fracture of carbon fibers are investigated in large-scale molecular dynamics simulations. The simulations performed for computational samples with different structural characteristics enable analysis of the structural sensitivity of the mechanical properties. It is found that the carbon fiber nanostructure can be represented by a fine (nanoscale) mixture of stiff and soft regions. Despite the nanoscale structural heterogeneity of the computational fibers, their fracture strain and tensile strength exceed the experimental values by almost an order of magnitude. Here, this observation is explained by the ability of the carbon fiber nanostructure, largely consisting of curved and folded layers of turbostratic carbon, to exhibit continuous nanoscale load redistribution during the deformation. The transient, fluid nature of a percolating cluster of stress-holding structural elements prevents stress localization at the early stage of the deformation and enables the fiber nanostructure to adapt to the increasing load. Overall, the results of the simulations suggest that the design of advanced carbon fiber manufacturing and post-processing methods focused on the elimination of critical mesoscopic structural defects (internal voids, foreign inclusions, and surface flaws) can yield a substantial increase in the strength and fracture strain of carbon fibers.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Versatile Cell Design for Molten Fluoride Salt Spectroscopy: Investigating Metal-Ion Speciation in Molten Fluoride Salts

Fluoride-based molten salts are widely used in industrial applications including aluminum production, thermal energy storage, optical crystal growth, and advanced nuclear reactor designs. Despite the wide range of uses, fundamental understandings of coordination chemistry and methods for probing molten fluorides are scarce, likely due to the difficulty of probing fluoride melts with spectroscopic techniques. Performing spectroscopic measurements of fluoride-based salts is challenging due to the highly corrosive nature of these salts, which can degrade many common optical materials. Here, in this work, we present a versatile optical cell design that enables spectroscopic measurements of corrosive melts. This innovative cell design overcomes the challenges posed by the corrosive nature of the salts, allowing for an accurate and consistent spectroscopic analysis. This work reports temperature-dependent absorption measurements for Co 2+ , Ni 2+ , and Cr 3+ analytes in LiF-NaF-KF eutectic salt (i.e., FLiNaK), which are common corrosion products originating from structural alloys in molten-fluoride handling. Absorption spectra were used to understand interactions of these analytes with FLiNaK, particularly ligand field coordination. The analysis of absorption spectra was complemented by structural analyses using ab initio molecular dynamics (AIMD) simulations, providing deeper insights into the behavior of the analytes in FLiNaK. Our findings indicate that the analytes studied in this work exist in octahedral or near-octahedral coordination states that remain stable across the temperature range of 500–600 °C. This work not only highlights an applied solution to performing optical spectroscopy in corrosive, high-temperature melts but also provides important fundamental insight on coordination behavior of transition-metal species in molten fluorides.

Fluoride salt spectroscopy↗
DOE OSTI2024

Flow and Heat Transfer Experimental Study for 3D-Printed Solar Receiving Tubes With Helical Fins at Internal Surface

3D-printing technology was applied to fabricate novel solar thermal collection tubes that have internal heat transfer enhancement fins and external surfaces with high solar absorptivity and low emissivity due to the ability to use different materials in one tube. Helical fins were selected to introduce circumferential flow and thus minimize the circumferential temperature difference of the tube that receives sunlight on one side. The structures of the helical fins were previously optimized from computational fluid dynamics (CFD) analysis with the objective of low entropy production rate by looking for high heat transfer coefficient and relatively lower pressure loss. High-temperature alloy, Inconel-718, was used to 3D print the tubes, which can resist corrosion for the potential application of molten chloride salts as heat transfer fluid. Experimental tests were carried out using water as the heat transfer fluid with the high heat flux provided by a tubular furnace heater. The tested Reynolds number ranges from 3.9 × 10 3 to 6.1 × 10 4 . Heat transfer coefficients of up to 2.8 times that of the smooth tube could be obtained with the expense of increased pressure loss compared to that of the smooth tube. The total system entropy generation can be significantly reduced due to the benefit of heat transfer enhancement that is greater than the expenses of the increased pressure loss. The experimental results of the 3D-printed heat transfer tubes confirmed the CFD-based results of fin optimization. Furthermore, the novel heat transfer tube is recommended for application in concentrating solar power systems.

14 SOLAR ENERGY↗
DOE OSTI2025

Insights on the Influence of the Central-Cut Width of the Box Assembly with Removable Component on Its Dynamical Responses

This investigation focuses on the dynamical effects caused by varying the central-cut width within the Box Assembly with Removable Component (BARC) system. The central-cut widths included in this study are a 0.5″ cut, a 0.25″ cut, a thin 0.1″ cut, and a structure that did not have a cut at all. Finite element analysis was conducted to determine the mode shapes and natural frequencies of each of the BARC structures. Structural dynamics experiments were run to examine the effects of the central-cut width on the dynamical responses and nonlinear characteristics of the BARC system. Free vibration testing with an impact hammer was carried out to excite the system and extract the dominant frequencies and directions of the significant responses. A pseudorandom vibration test that allows for the qualitative determination of any nonlinear behavior within the system was performed. This type of behavior can include nonlinear softening, nonlinear hardening, and the most common, nonlinear damping due to the presence of several bolted-joint connections and the possible activation of geometric and inertia nonlinearities. To quantitatively investigate the impacts of the central-cut width on the dynamics of the system, swept sinusoidal testing was conducted. It is determined that almost all systems with central cuts demonstrate the presence of nonlinear softening, but at times, nonlinear hardening trends are seen, particularly in the 0.1″ cut and no-cut systems when testing harmonically. Each of the central-cut systems displays nonlinear damping, with the amount of damping generally increasing as the central cut decreases in size. The effect of the central cut of the BARC system on the mode-switching ability of the system is negligible; however, mode switching takes place when comparing the central-cut configurations to the no-cut one. These results show the significance of accurately measuring the central-cut width and how geometric uncertainty may change the dynamical responses and nonlinear properties of the system.

Padilla, Christopher (ORCID:000900033446732X)↗
DOE OSTI2025

Preliminary modeling of triply periodic minimal surface (TPMS) structures using RELAP5-3D

With the United States Department of Energy (DOE)’s goal of quadrupling the nation’s nuclear energy supply by 2050, and with the Advanced Fuels Campaign pushing for new types of advanced reactor fuels and geometries, the need has arisen for new nuclear fuel designs. One such design is to swap out current nuclear fuel geometries in exchange for another type of geometry, called a Triply Periodic Minimal Surface (TPMS). TPMSs are self-supporting, infinitely repeating lattices—attributes that lend themselves well to additive manufacturing. These surfaces also possess enhanced heat transfer properties thanks to their internal area changes and large surface-area-to-volume ratios. Their drawback, however, is an increased pressure drop. Given the small amount of correlations and data (Reynolds numbers in the 2,000–8,000 range), and the minimal amount of experience so far obtained by modeling TPMS structures using 1D systems codes such as the Reactor Excursion and Leak Analysis Program (RELAP5-3D), further research into this topic was needed. Using data from the University of Wisconsin - Madison (UW), curve fits were created for both a Heat Transfer Coefficient (HTC) correlation and a Darcy friction factor empirical coefficient correlation. The curves’ coefficients and multipliers were then output and utilized in RELAP5-3D models of two upcoming experiments—Flow Loop for INFLUX Pressure drop (FLIP) and Microreactor Agile Non-nuclear Experimental Test (MAGNET)—aimed at increasing the available data for Reynolds numbers to the 16,000–36,000 range for TPMS structures. The models were run under the conditions utilized by a Computational Fluid Dynamics (CFD) analysis performed by another group at Idaho National Laboratory. Only CFD pressure drop values were obtained from the FLIP test, and those values showed that the RELAP5-3D models had a lower rate of pressure increase in comparison to the CFD values. In addition, there seemed to be a vertical shift upward in the pressure drop for both models whenever the TPMS porosity decreased, and the RELAP5-3D models showed a higher vertical shift in comparison to the CFD values. The MAGNET results did not correspond to any CFD or experimental results against which they could be compared, so they were instead compared against the proposed CFD input conditions. These values were then compared with each other to make sure the model seemed to be performing as expected, paving the way for future tests that can be run for the purpose of further analyses and comparisons. The pressure drop increased with temperature and mass flow rate independently. The temperature change would decrease with increasing mass flow rate and temperature, which was just as we expected based on the fact that the lower viscosity and decreased density would result in higher friction and churning losses. The last metric that was assessed was the enthalpy flow change, which increased with increasing mass flow rate and decreasing temperature.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Thermally Stable Co@C3N4 Single-Atom Catalysts for CO Oxidation: Atomic-Level Insights into Structure and Activity

Single Co atoms supported on C3N4 (Co@C3N4) have demonstrated high activity and selectivity in photocatalysis. However, the investigation of structure–function relationships and reaction mechanisms under photocatalytic conditions is very challenging due to the complex conditions of light absorption, charge transfer, and catalysis. In this study, we employed thermal CO oxidation as a prototypical probe reaction to benchmark the intrinsic catalytic performance and track the active-site evolution of Co@C3N4. Single Co atoms were identified and shown to be the catalytically active sites for CO oxidation based on control experiments and isotope-labeling experiments. The Co sites remained atomically dispersed before, during, and after the reaction with temperatures up to 400 °C, as established by in situ X-ray absorption fine structure (XAFS) combined with density functional theory (DFT), FDMNES simulations, and dynamic-time-warping (DTW)-assisted X-ray absorption near edge structure (XANES) matching. Together with theoretical calculations, the integrated analysis reveals a stable coordination environment under reaction conditions, which correlates with sustained activity, establishing Co@C3N4 single-atom catalysts as thermally stable CO oxidation catalysts. Beyond these findings, the current study provides a workflow for unambiguously assigning active sites in Co@C3N4 for thermal CO oxidation. This workflow will aid the understanding of their behavior in photocatalysis in the future, where light-driven dynamics obscure direct structure–function links. Notably, this study provides fundamental insights for the rational design of robust single-atom catalysts and a foundation for the broader application of Co@C3N4 catalysts in oxidation reactions.

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

Phase segregation dynamics in mixed-halide perovskites revealed by plunge-freeze cryo-electron microscopy

Mixed-halide lead perovskites, with photoexcited charge-carrier properties suitable for high-efficiency photovoltaics, hold significant promise for high-efficiency tandem solar cells. However, phase segregation under illumination, where an iodide-rich phase forms carrier trap states, remains a barrier to application. This study employs plunge-freeze cryoelectron microscopy to visualize nanoscale phase segregation dynamics in CsPb(Br x I 1–x ) 3 films. By rapidly freezing the illuminated samples, we preserve transient photoexcited ion distributions for high-resolution structural and compositional analysis at the nanoscale. Cryogenic scanning transmission electron microscopy (STEM) techniques (electron energy loss spectroscopy [EELS] and 4D-STEM) captured the dynamics of photo-induced iodine migration from grain boundaries to centers, identified the buildup of anisotropic strain, and captured the heterogeneous evolution of this process within a single grain. These findings provide insight into microscopic phase segregation mechanisms and their dynamics, enhancing our understanding of mixed-halide perovskite photostability.

42 ENGINEERING↗
DOE OSTI2020

Expanded capabilities of the CarMa code in modeling resistive wall mode dynamics with 3-D conductors

In this work, an improved version of the CarMa code is presented, called CarMa-D, for the analysis of resistive wall modes (RWMs) in fusion devices, simultaneously considering the effects of volumetric three-dimensional conducting structures, plasma dynamics, toroidal rotation or drift-kinetic damping. Unlike static CarMa, CarMa-D does not rely on the simplifying assumptions such as neglecting the plasma mass, toroidal rotation and kinetic damping. The new coupling strategy is based on matrix-based Padé rational functions approximation of plasma a response. The arising mathematical model is formally equivalent to the original CarMa model, but with a higher number of degrees of freedom to model the dynamics of the plasma. CarMa-D overcomes the main limitations of the original CarMa, in particular: (i) the massless assumption for the plasma is removed, allowing modeling of global modes growing both on ideal kink time scales and in the typical RWM growth rate regime, with a suitable treatment of the model; (ii) the effects of toroidal plasma flow and drift kinetic damping can be included into the new model, providing a powerful tool to study macroscopic phenomena where both plasma dynamics and 3-D conducting structures play important roles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Elucidating the Atomic Structures of the Gel Layer Formed during Aluminoborosilicate Glass Dissolution: An Integrated Experimental and Simulation Study

The altered glasses produced during aqueous dissolution of silicate and borosilicate glasses are among the most complex structures to understand at the atomic level due to their amorphous nature, random porosity and various levels of hydration. In this study, we gained insights of the complex atomic structures of altered aluminoborosilicate glasses by combining a range of experimental and computational approaches. The altered glasses were prepared by dissolution of three glasses with varying level of alumina in acid for 7 days. A comprehensive set of experimental [elemental analysis, high-energy X-ray diffraction, 29 Si and 27 Al solid-state nuclear magnetic resonance (NMR), and O 1s X-ray photoelectron spectroscopy (XPS)] and modeling (molecular dynamics (MD) simulations using non-reactive and reactive force fields) were used to study the atomic structures of these altered glasses. Elemental analysis showed that most of the B in the pristine glasses was leached into the solution and was not contained in the altered glass. The 29 Si and 27 Al solid-state NMR spectra revealed that the altered glasses have more polymerized silicate network as compared to those in the pristine glasses due to the reformation of linkages among Si and Al oxygen polyhedral in the altered glasses. The bridging and non-bridging (or hydroxyl O) atoms in the altered glasses were also quantified from their O 1s XPS spectra. Atomic structure models of the altered glasses were constructed by using MD simulations using the reactive force field based on the compositional information obtained from experiments. Various pore structures were generated using the charge-scaling (CS) method by using different initial densities and CS temperatures; the best CS parameters of each alternated glass were then determined by comparing with the experimental structure factors obtained from high energy X-ray diffraction. Pore and the atomic structures and vibrational properties around these pore surfaces were analyzed. Furthermore, these results from this comprehensive study thus provides a realistic insight into the pore morphology, atomic structure, and vibrational properties of altered glasses.

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

Bayesian inference of structured latent spaces from neural population activity with the orthogonal stochastic linear mixing model

The brain produces diverse functions, from perceiving sounds to producing arm reaches, through the collective activity of populations of many neurons. Determining if and how the features of these exogenous variables (e.g., sound frequency, reach angle) are reflected in population neural activity is important for understanding how the brain operates. Often, high-dimensional neural population activity is confined to low-dimensional latent spaces. However, many current methods fail to extract latent spaces that are clearly structured by exogenous variables. This has contributed to a debate about whether or not brains should be thought of as dynamical systems or representational systems. Here, we developed a new latent process Bayesian regression framework, the orthogonal stochastic linear mixing model (OSLMM) which introduces an orthogonality constraint amongst time-varying mixture coefficients, and provide Markov chain Monte Carlo inference procedures. We demonstrate superior performance of OSLMM on latent trajectory recovery in synthetic experiments and show superior computational efficiency and prediction performance on several real-world benchmark data sets. We primarily focus on demonstrating the utility of OSLMM in two neural data sets: μ ECoG recordings from rat auditory cortex during presentation of pure tones and multi-single unit recordings form monkey motor cortex during complex arm reaching. We show that OSLMM achieves superior or comparable predictive accuracy of neural data and decoding of external variables (e.g., reach velocity). Most importantly, in both experimental contexts, we demonstrate that OSLMM latent trajectories directly reflect features of the sounds and reaches, demonstrating that neural dynamics are structured by neural representations. Together, these results demonstrate that OSLMM will be useful for the analysis of diverse, large-scale biological time-series datasets.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Symmetry progression and band vs Mott character of CdPS 3 under pressure

Complex chalcogenides are renowned for their tunable electronic, magnetic, and optical properties under external stimuli. The MPX 3 family (M = Mn, Ni, Co, V; X = S, Se) is a platform for many exciting discoveries—especially under compression—although CdPS3 is thought to be different because the Cd center possesses a filled 4d shell, which precludes Mottness. Here, we combine synchrotron-based infrared absorbance and Raman scattering spectroscopies with diamond anvil cell techniques, complementary lattice dynamics calculations, and an analysis of the energy landscape to reveal a series of structural phase transitions in CdPS 3 . We find four distinct pressure-driven transitions, with low frequency modes detectable over the full 35 GPa range of our investigation. A group–subgroup analysis along with our first-principles calculations allows us to partially unravel the space group sequence. For instance, the first critical pressure is a monoclinic C2/m to trigonal $\overline{R}$3 transition at 10 GPa. Despite the softness and overall sensitivity to pressure, we do not locate an insulator-to-metal transition in this pressure range, indicating that the energy scale for gap closure is significantly higher than expected. We discuss these findings in terms of force-induced color change and Mott vs band character in this system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗