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DOE OSTI2025

Dimensional Evolution Guides Property Control in the A n Cu 4– n TiS 4 Semiconductor Series

Through progressive reduction of the three-dimensional (3D) covalent network of Cu 4 TiS 4 , we isolate seven new members of the A n Cu 4–n TiS 4 family (A = alkali metal; n = 0–4), spanning 3D, 2D, 1D, and 0D structural fragments. The dimensional reduction is rational, as it preserves the edge-sharing connectivity between [CuS 4 ] 7– and [TiS 4 ] 4– tetrahedra across the series. This structural evolution is driven by the stepwise substitution of Cu with alkali metals, guiding the formation of fragments with reduced dimensionality. The effects of “n” and “A” on the crystal structures, stabilities, electronic structures, and optoelectronic properties are profound, demonstrating that the manipulation of alkali metal size and A n Cu 4–n TiS 4 stoichiometry enables predictable variations in structure and properties. For example, the n = 0 and n = 4 end members of the A n Cu 4–n TiS 4 family set the range of achievable band gaps with 2.00 eV for Cu 4 TiS 4 , 2.60 eV for Na 4 TiS 4 , and intermediate values for the n = 1–3 members. Notably, CsCu 3 TiS 4 exhibits exceptional air stability and congruent melting, with density functional theory (DFT) calculating moderate hole and electron effective masses in specific crystallographic directions (mh = 1.24m 0 , me = 0.87m 0 ). Additionally, A 3 CuTiS 4 (A = Na, K, Rb) displays direct band gap behavior and long photoluminescence lifetimes of 2.3–8.6 μs, and K 3 CuTiS 4 has a PLQY of 5.19%. These findings underscore the potential of the A n Cu 4–n TiS 4 family for applications in optoelectronics and demonstrate widely applicable design concepts that unveil rational stoichiometries within a given composition space to generate a series of crystal structures related through an evolving covalent dimensionality that corresponds to a predictable electronic structure and property progression.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Tensorized Interior Radiative Heat Transfer for a Scalable and Calibrated Building Energy Simulator

Building energy simulation is a critical tool for developing and testing advanced control strategies, such as Reinforcement Learning (RL), to provide demand flexibility and affordable energy costs. The recently introduced Smart Buildings Control Suite (sbsim) provides a lightweight, scalable, and data-calibrated simulation environment based on a 2D finite-difference model. However, the initial model primarily focused on conductive and convective heat transfer, neglecting the significant impact of long-wave radiative heat exchange between interior surfaces. This paper presents a significant extension to the sbsim framework by incorporating a physically-grounded model for interior radiative heat transfer. Our primary contribution is the development and integration of a fully tensorized radiative heat transfer module, which preserves the computational efficiency and scalability of the original simulator. This was achieved by developing a pipeline for view factor calculation, including an algorithm to identify directly seeing surfaces within complex floor plans, and formulating the net radiation equations for efficient execution on modern hardware accelerators. We validate the numerical accuracy of our tensorized implementation by comparing its results against a traditional iterative approach, demonstrating identical outcomes. This enhancement increases the physical fidelity of sbsim, enabling more accurate training of RL agents for building energy optimization.

Ham, Sang woo↗

NASA NTRS2026

Ground-Based Microwave Measurements of ClO and O3 Over Scott Base, Antarctica

We present measurements from a new microwave instrument that has been deployed at Scott Base, Antarctica, primarily to measure ClO. The new instrument allows for the extension of the time series of lower stratospheric ClO measurements begun in 1996 at this site, while some of the technical improvements offer the possibility of making additional measurements. We show measurements of ClO and O 3 in both the upper and lower stratosphere near both the fall and spring equinox and document the diurnal variations of these measurements throughout the season. The ground-based measurements are compared with Aura Microwave Limb Sounder (MLS) measurements, which are available twice per day, and with a NASA Goddard 2D model (GSFC2D) simulation. We show that, in agreement with the GSFC2D model diurnal variations, upper stratospheric ClO mixing ratios gradually increase throughout the daylight hours, while in the lower stratospheric austral spring, when heterogeneous chemistry associated with polar stratospheric clouds occurs, daily maximum ClO mixing ratios of near 2 ppbv occur near noon. We also show measurements of stratospheric O 3 , primarily in the upper stratosphere, which, while exhibiting a low bias of ∼15%–20% relative to Aura MLS, show temporal variations in good agreement with MLS.

stratospheric ozone↗

DOE OSTI2026

EvoDiffMol: evolutionary diffusion framework for 3D molecular design with optimized properties

Designing molecules with specific target properties remains a fundamental challenge in computational chemistry. While existing approaches show promise, most rely on simplified representations like SMILES strings or 2D graphs that lack essential three-dimensional geometric information. We present EvoDiffMol, a computational framework that integrates evolutionary algorithms with three-dimensional diffusion models for property-driven molecular generation. The method operates through adaptive evolutionary optimization, where population-based selection guides the generation process toward desired property landscapes. EvoDiffMol supports both unconstrained molecular design and scaffold-constrained generation that preserves fixed substructures while optimizing complementary regions. Comprehensive evaluation demonstrates exceptional performance, achieving the highest drug-likeness score (0.94) among all compared state-of-the-art methods while maintaining excellent validity, uniqueness, and novelty. Beyond single property optimization, the framework demonstrates flexible multi-property optimization capabilities, simultaneously controlling multiple molecular descriptors including synthetic accessibility, lipophilicity, topological polar surface area, and clinically relevant ADMET properties such as cardiotoxicity (hERG) and intestinal permeability (Caco-2). This adaptability spans from simple descriptors to practical pharmaceutical endpoints without requiring complete model retraining. The framework achieves precise control over target property values, generating molecules with properties closely matching specified targets for both single and multiple descriptors. Scaffold-constrained experiments preserve fixed molecular cores while maintaining effective property optimization. The three-dimensional representation offers advantages in maintaining structural validity during iterative optimization, with potential for geometry-aware applications in materials science and drug discovery.

3D molecular generation↗

DOE OSTI2024

Massive red spiral galaxies in SDSS-IV MaNGA survey

ABSTRACT Massive red spiral galaxies (MRSGs) are supposed to be the possible progenitors of lenticular galaxies (S0s). We select a large sample of MRSGs ($M_*\gt 10^{10.5}\rm {\rm M}_{\odot }$) from Mapping Nearby Galaxies at Apache Point Observatory (MaNGA) DR17 using the g − r colour versus stellar mass diagram, along with control samples of blue spirals and S0s. Our main results are as follows: (1) After comparing the Sérsic index, concentration parameter, asymmetry parameter distribution, size–mass relation, and Σ1 (stellar mass surface density within the central 1 kpc)−mass relation, we find MRSGs are similar to S0s and have more compact and symmetric structures than blue spirals. MRSGs also resemble S0s in Dn4000, metallicity, Mgb/$\rm \left\langle Fe \right\rangle$, and V/σ radial profile. (2) By using MaNGA 2D spectra data, we separate the spatial regions into inner (R < 0.8Re) and outer (0.8 < R < 1.5Re) regions, and detect residual star formation in the outer regions of MRSGs. (3) When we select a sub-sample of MRSGs with NUV − r > 5, we find that they are completely star formation quenched in both inner and outer regions. Compared to optically selected MRSGs, NUV − r selected MRSGs appear to be more concentrated and have more massive dark matter haloes. The similarities between S0s and MRSGs suggest the possible evolutionary trend between MRSGs and S0s.

Astronomy & Astrophysics↗

NASA NTRSDate not supplied

Investigation of Lunar-Inspired Geopolymer Concrete Formulations Mixed and Cured in Microgravity on the International Space Station (ISS)

The research outlined in this presentation investigates the use of various lunar regolith simulants in geopolymer lunar concrete mixes mixed and cured on the International Space Station (ISS). The motivation for this work is to study the effects of gravity on the microstructure of alkali-activated materials cured with heat, and to develop materials for the construction of long-term infrastructure on the lunar surface with in-situ resource utilization (ISRU). ISRU for construction materials reduces the cost and mass of payloads related to lunar construction. The advantage of geopolymer concrete as opposed to traditional portland cement concrete is that water acts as a medium for the polymerization reaction and leaves the system throughout the process, reducing its demand. Twelve samples of lunar regolith simulant and a solution composed of sodium hydroxide and sodium silicate were sent to the ISS. The three simulants were OPRH2N, OPRL2N, and JSC-1AF, using only particles less than 53 µm in diameter to increase reactivity of the simulant. Simulant to solution ratios were determined by workability while mixing. The simulant and solution were sealed Burst Pouches® along with 2 other sealed bags to prevent material from leaking. Crew member F-14 conducted testing on the ISS by introducing the solution to the simulant in the Burst Pouch®, mixing the sample with a spatula, and then clamping the specimen in the fresh state to prevent flow inside the Burst Pouch®. These specimens were then put in a thermos heated to 80C via sealed drinking water bags to cure for 24 hours with a temperature logger. The cured specimens remained in microgravity for at least 28 days and were returned from the ISS in February 2025. The specimens were then brought to the NASA Marshall Space Flight Center (MSFC) to analyze. Material characterization consisted of conducting Micro-CT tests of entire samples in their sealed apparatus to a resolution of 25µm. 2D image slices were saved in each orthogonal direction of each specimen at a 0.03 mm step size from the 3D model to conduct analytical porosity calculations. Representative samples from each specimen were sampled to perform helium gas pycnometery and were then mounted in resin for SEM imaging, EDS, and nanoindentation. Porosity was analyzed analytically using micromechanics modelling with the assistance of the NASA Multiscale Analysis Tool (NASMAT), as well as the NASA Advanced Supercomputing (NAS) servers (V. Saseendran & N. Yamamoto, 2024). Density was measured using helium gas pycnometery and was then compared to the theoretical density for experimental porosity calculation. Due to the samples’ non-uniform shape being cured in a pouch, traditional compression and tensile strength testing could not be performed. Nanoindentation was conducted at Clarkson University to determine the microhardness and reduced modulus of elasticity. Results from flight samples can be compared to ground samples currently in DLR’s possession to determine the effect on microstructure from being mixed and cured in microgravity. This study gives further insight and understanding of geopolymer lunar concrete and its viability as a lunar construction material with ISRU.

Adam Johnson↗

DOE OSTI2026

A Full-Induction Magnetohydrodynamics Solver for Liquid Metal Fusion Blankets in Vertex-CFD

Multiphysics modeling of liquid metal fusion blankets, which produce tritium and convert energy of neutrons created via fusion reactions into heat, is crucial for predicting performance, ensuring structural integrity, and optimizing energy production. While traditional blanket modeling of liquid metal flows during normal steady operating conditions commonly employs the inductionless approximation of the magnetohydrodynamics (MHD) equations, transient scenarios, when the plasma-confining magnetic field varies on millisecond time scales, require a full-induction MHD approach that dynamically evolves the magnetic field via the time-dependent induction equation. This paper presents the formulation, implementation, and initial verification of a full-induction MHD solver integrated within the open-source Vertex-CFD framework, which aims to achieve tight multiphysics coupling, a flexible software design enabling easy extension and addition of physics models, and performance portability across computing platforms. The solver utilizes finite element spatial discretization, implicit Runge–Kutta time integration, and an inexact Newton method to solve the resulting discrete nonlinear system, leveraging Trilinos packages for efficient computation. Verification against selected benchmark problems demonstrates accuracy and robustness of the solver. Furthermore, when the solver is applied to an idealized blanket model in 2.5D and full 3D, results obtained with Vertex-CFD are in good agreement with recently published quasi-2D simulations. These findings establish a computational foundation for future simulations of transient MHD phenomena in liquid metal blankets with Vertex-CFD, and open avenues for future extensions and performance optimizations.

Endeve, Eirik [ORNL] (ORCID:0000000312519507)↗

DOE OSTI2026

Robustness of inertial fusion energy relevant implosions to low-mode asymmetries

Inertial confinement fusion implosions for power production need to be robust. Degradation sources need to be understood and considered for an economic power plant. In this work, the impact of low-mode asymmetries on yield is studied using 2D radiation hydrodynamics simulations for inertial fusion energy relevant implosions. First, a high-gain indirectly driven capsule design is developed. This design is subsequently degraded with low-mode drive asymmetries. The results show that yield is constant with increasing amounts of asymmetry until a cliff is reached where the yield quickly drops below ignition. Robustness arises because the degraded hotspot still has enough time to get to ignition before capsule decompression. This robustness occurs even though the asymmetry couples less energy to the hotspot and causes decompression to occur sooner. The robustness is linked to the generalized Lawson parameter, χ⁠. The value of χ steadily decreases with increasing asymmetry. Once χ is close to one, the hotspot is no longer able to ignite before the capsule decompresses. A simple piston model is used to predict where the robustness cliff is for any design. The trade-off between yield and robustness is also demonstrated.

Physics - Plasma physics↗

DOE OSTI2026

Ultrafast One-Dimensional Peierls-Distortion Dynamics in 1⁢T′−Re⁢S 2 Revealed by 4D Electron Microscopy

Rhenium disulfide (ReS 2 ), a prototypical 2D semiconductor with an anisotropic 1⁢T′ structure due to the pronounced Peierls distortion, has demonstrated great potential for polarization-dependent optoelectronics and photonics. Here, we report an ultrafast phase transition occurring within 1 ps, accompanied by a one-dimensional Peierls-distortion relaxation in 1⁢T′−ReS 2 revealed with combined 4D electron microscopy and time-dependent density functional theory calculations. Upon femtosecond laser pulse excitation, the Re-Re dimerization morphology rapidly transforms from a diamond cluster to zigzag chains and persists for several nanoseconds. Here, this ultrafast Peierls-distortion relaxation is further verified by transient changes in optical anisotropy via polarization-dependent transient absorption spectroscopy. Time-dependent density functional theory calculations attribute this novel phase transition to strong correlation between Peierls distortion and impulsive photoexcited carrier doping, predicting a transient band-gap collapse. This Letter opens up an exciting avenue for ultrafast control of Peierls-distortion-induced anisotropy and the metal-insulator transition in 1⁢T′−ReS 2 .

1T’-ReS2↗

DOE OSTI2026

Statistical Study of Energy Dissipation in Magnetic Structures During Turbulent Reconnection in the Earth's Magnetotail

Magnetic reconnection is a ubiquitous plasma phenomenon that plays a critical role in particle heating and energization. During reconnection, the topology of magnetic field rearranges, depositing energy into the surrounding plasma through bulk flow, thermal heating, or non-thermal particle acceleration. While the pathways of this transformation from magnetic energy into kinetic have been studied extensively in recent years through theoretical or case-by-case observations, comprehensive statistical studies remain limited. In this paper, we present a statistical investigation using data from the Magnetospheric Multiscale (MMS) mission, and detail the particle energization mechanisms in magnetic structures found near reconnecting regions in turbulent Earth's magnetotail. We find that electrons with motion perpendicular to the magnetic field dominate $\vec{j}$ ⋅ $\vec{E}$ dissipation. In contrast to the conventional picture of unidirectional energy transfer to particles by laminar two-dimensional (2D) reconnection, we find that energy exchange within magnetic structures during turbulent reconnection tends to be bidirectional with only a small positive bias from electromagnetic fields to particles. Specific electron energization mechanisms are quantified, including those due to parallel electric field, Fermi energization from curvature drift, betatron heating from magnetic field inhomogeneity, and polarization drift.

Wang, Rachel [Princeton University, NJ (United Sta↗

DOE OSTI2023

The brighter-fatter effect in the JWST MIRI Si:As IBC detectors: I. Observations, impact on science, and modeling

Context.The Mid-Infrared Instrument (MIRI) on board theJames WebbSpace Telescope (JWST) uses three Si:As impurity band conduction (IBC) detector arrays. The output voltage level of each MIRI detector pixel is digitally recorded by sampling up the ramp. For uniform or low-contrast illumination, the pixel ramps become nonlinear in a predictable way, but in areas of high contrast, the nonlinearity curve becomes much more complex. The origin of the effect is poorly understood and currently not calibrated out of the data. Aims.We provide observational evidence of the brighter-fatter effect (BFE) in MIRI conventional and high-contrast coronagraphic imaging, low-resolution spectroscopy, and medium-resolution spectroscopy data, and we investigate the physical mechanism that gives rise to the effect on the MIRI detector pixel raw voltage integration ramps. Methods.We used public data from the JWST/MIRI commissioning and Cycle 1 phase. We also developed a numerical electrostatic model of the MIRI detectors using a modified version of the publicPoisson_CCDcode. Results.We find that the physical mechanism behind the BFE manifesting in MIRI data is fundamentally different to that of charge-coupled devices and photodiode arrays such as the Hawaii-XRG near-infrared detectors used by the NIRISS, NIRCam, and NIRSpec instruments on board JWST. Observationally, the BFE makes the JWST MIRI data yield 10–25% larger point sources and spectral line profiles as a function of the relative level of de-biasing of neighboring detector pixels. This broadening impacts the MIRI absolute flux calibration, time-series observations of faint companions, and point spread function modeling and subtraction. We also find that the intra-pixel 2D profile of the shrinking Si:As IBC detector depletion region directly impacts the accuracy of the pixel ramp nonlinearity calibration model.

Astronomy & Astrophysics↗

NASA NTRSDate not supplied