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At least 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Nonlinear inductive response of pinned superconducting vortices in artificial pinning sites

Using the time dependent Ginzburg-Landau equations, we simulate the inductive responses of a variety of thin-film systems containing patterned antidots with different sizes and shapes. The results for all shapes show that the kinetic inductance diverges as the applied current approaches a critical current that is below the BCS depairing current. In conclusion, exploiting the similarity of the observed current-voltage behavior to that of Josephson junctions, we obtain an empirical equation that well fits the inductivity curve as a function of the applied current.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Shuttling Majorana zero modes in disordered and noisy topological superconductors

The braiding of Majorana zero modes (MZMs) forms the fundamental building block for topological quantum computation. Braiding protocols which involve the physical exchange of MZMs are typically envisioned on a network of topological superconducting wires. An important component of these protocols is the transport of MZMs, which can be performed by using electric gates to locally tune sections of the wire between topologically trivial and nontrivial phases. In this work, we numerically simulate this transport by tuning a single section of a superconducting wire which contains either disorder (uncorrelated and correlated) or noise. We focus on the impact of these additional effects on the diabatic error, which describes unwanted transitions between the ground state and excited states. We show that the behavior of the average diabatic error is predominantly controlled by the statistics of the minimum bulk energy gap which is suppressed in the presence of disorder. The increase in diabatic error can be several orders of magnitude and is most deleterious when the disorder correlation length is a finite fraction of the transport distance and negligible when these lengths are far apart. In the presence of noise, the diabatic error is significantly enhanced due to optical transitions which depend on the minimum bulk energy gap as well as the frequency modes present in the noise. The results presented here serve to further characterize the diabatic error in disordered and noisy settings, which are important considerations in practical implementations of physical braiding schemes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Conditional diffusion machine-learning framework for mapping valence electron distribution from convergent beam electron diffraction

Quantitative convergent beam electron diffraction (CBED) enables determination of aspherical valence electron distributions through refinement of low-order structure factors, which are highly sensitive to chemical bonding and charge density variations. However, conventional quantitative CBED (QCBED) requires solving a highly nonlinear inverse problem with many coupled parameters, and computationally intensive dynamical diffraction calculations, making it time-consuming and difficult to apply to complex systems. More broadly, reconstructing charge density and orbital electron distribution from diffraction data has long been a central challenge in both x-ray and electron crystallography. Here, in this study, we introduce an artificial-intelligence (AI)-based framework that replaces traditional refinement with a data-driven inverse solver. Using a large synthetic CBED dataset generated by Bloch-wave simulations, we train a conditional diffusion model to directly infer crystal structural parameters and multipole density formalism parameters, and hence valence electron distributions, from CBED patterns alone. By learning from forward simulations across realistic parameter space, the model effectively solves the inverse problem. Compared with direct regression approaches, the diffusion-based framework provides posterior parameter distributions for rigorous uncertainty quantification while preserving quantitative fidelity and reducing analysis time by orders of magnitude. By eliminating the need for external single-crystal x-ray diffraction data and complex nonlinear refinement, this approach enables practical, high-throughput, and in situ quantitative CBED, enabling real-time mapping of valence electron distributions and their correlation with functional responses in quantum and energy materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

matsim-agents v1.0

matsim-agents is a multi-agent AI framework for atomistic materials simulation and discovery. It orchestrates large language models (LLMs), machine-learned interatomic potentials (MLIPs), and DFT codes into a single agentic loop running on laptops and DOE leadership-class supercomputers. MULTI-AGENT ORCHESTRATION A LangGraph state machine with three nodes: a Planner that converts a natural-language research objective into structured tasks; an Executor that dispatches atomistic tools and loops until the queue is empty; and an Analyst that summarizes results into a human-readable report. State is checkpointed after every step and human-in-the-loop gates can be inserted at any edge. HYPOTHESIS-DRIVEN DISCOVERY CHAT An interactive REPL (matsim-agents chat) that couples LLM dialogue with atomistic simulation. Chemical formulas are automatically detected in conversation turns and trigger a full crystal-phase exploration: structure generation → relaxation → stability scoring → result injection back into the conversation, creating a closed hypothesis-refinement loop. CRYSTAL PHASE ENUMERATION Given a composition, the phase explorer enumerates prototypes by stoichiometry: elemental (fcc/bcc/hcp/sc/diamond), binary 1:1 (rocksalt/CsCl/zincblende/ wurtzite/fluorite/rutile), ternary 1:1:3 (cubic perovskite), ternary 1:2:4 (perovskite + spinel), quaternary 1:1:2:6 (Fm-3m double perovskite). 2-D prototypes (graphene, h-BN, MoS2 2H/1T) and multilayer stacking are also supported via --include-2d and --num-layers. SUPERCELL GENERATION AND SITE DECORATION Auto-tiling to a minimum atom count (--min-atoms), explicit NxNxN tiling (--supercell), symmetry-distinct site decorations (--n-orderings), and isotropic lattice-scale sweeps (--lattice-scales) for volume bracketing. MLFF RELAXATION AND STABILITY SCORING HydraGNN (multi-headed GNN) drives structure relaxation via ASE with FIRE, BFGS, or BFGSLineSearch. Stability output: delta-E/atom ranking across phases and a max-residual-force dynamical-stability proxy. Other MLIPs (MACE, NequIP, Orb) can be plugged in through the same interface. DFT BACKENDS Quantum ESPRESSO pw.x and VASP 6.6 are first-class labellers. Both have validated GPU builds and SLURM/PBS launchers for three DOE platforms: Frontier (AMD MI250X, ROCm), Aurora (Intel PVC, oneAPI), Perlmutter (NVIDIA A100, CUDA). QE produces ~100 binaries (pw.x, ph.x, epw.x, ...). VASP supports scf, relax, vc-relax, and vc-relax-shape run types. ACTIVE-LEARNING LOOP matsim-agents al run CONFIG.yaml drives an iterative HydraGNN-DFT loop: MD generates candidates → ensemble/MC-dropout uncertainty selects the most informative → DFT labels them in parallel inside one allocation → dataset grows → HydraGNN retrains → repeat. DFT backend is a single YAML toggle (dft.backend: vasp | qe). LLM-generated seed structures are supported (no curated POSCAR library needed). Config uses ${VAR}, ${VAR:-default}, ${VAR:?msg} shell-style substitution for cross-user/cross-site portability. LLM BACKENDS Ollama (local, default), vLLM (HPC multi-GPU serving), OpenAI, Anthropic, HuggingFace Transformers+Accelerate. Selected at runtime via flag or env var with no code changes. HPC PORTABILITY Same Python entry points run on Frontier (ROCm 7.2), Aurora (oneAPI), and Perlmutter (CUDA 12). DFT and ML stacks are never co-loaded in the same shell; they couple through the scheduler and filesystem. Advanced multi-node launchers (serve, discovery-chat, single-relaxation, active-learning, QE warm-start) are provided for all three platforms. CODABENCH COMPETITION BUNDLE A self-contained benchmark: 159 atomistic test structures across 11 material classes, 5 tasks (formation energy, forces, ML relaxation, AI-DFT relaxation, phase stability ranking), public/private leaderboard split (30/70), and four ready-to-run baselines: MACE-MP-0, HydraGNN, UMA, AllScAIP.

Lupo Pasini, Massimiliano [Oak Ridge National Labo↗
DOE OSTI2020

Nonadiabatic Dynamics of Photoexcited cis-Stilbene Using Ab Initio Multiple Spawning

The photochemistry of cis-stilbene proceeds through two pathways: cis-trans isomerization and ring closure to 4a,4b-dihydrophenanthrene (DHP). Despite serving for many decades as a model system for photoisomerization, the photodynamics of cis-stilbene is still not fully understood. In this work, we use ab initio multiple spawning on a SA-2-CASSCF(2,2) potential energy surface to simulate the nonadiabatic dynamics of isolated cis-stilbene. We find the cyclization (to DHP and cis-stilbene) and isomerization (to trans- and cis-stilbene) reaction coordinates to be orthogonal; branching between the two pathways is determined on the S1 excited state within 150 fs of photoexcitation. Furthermore ,trajectory basis functions (TBFs) undergoing cyclization decay rapidly to the ground state in 250 fs, while TBFs moving along the isomerization coordinate remain on the excited state longer, with the majority decaying between 300 and 500 fs. We observe three avoided crossing regions in the dynamics: two along the isomerization coordinate (displaying pyramidalization and migration of an ethylenic hydrogen or phenyl group), and one DHP-like conical intersection along the cyclization coordinate. The isomeric form of the vibrationally hot photoproducts (as determined by measurement 2 ps after photoexcitation) is determined within less than 50 fs of decay to the ground state mediated by passage through a conical intersection. Excess vibrational energy of ground state cis- and trans-stilbene is channelled into phenyl torsions (with mostly opposing directionality). Finally, our simulations are validated by direct comparison to experiment for the absorption spectrum, branching ratio of the three photoproducts (44:52:4 cis-stilbene:trans-stilbene:DHP), and excited state lifetime (520 ± 40 fs).

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

Programmable topotaxis of magnetic rollers in time-varying fields

We discuss how spatially uniform, time-periodic magnetic fields can be designed to power and direct the migration of ferromagnetic spheres up (or down) local gradients in the topography of a solid substrate. Our results are based on a dynamical model that considers the time-varying magnetic torques on the particle and its motion through the fluid at low Reynolds number. We use both analytical theory and numerical simulation to design magnetic fields that maximize the migration velocity up (or down) an inclined plane. We show how “topotaxis” of spherical particles relies on differences in the hydrodynamic resistance to rotation about axes parallel and perpendicular to the plane. Importantly, the designed fields can drive multiple independent particles to move simultaneously in different directions as determined by gradients in their respective environments. Experiments on ferromagnetic spheres provide evidence for topotactic motions up inclined substrates. The ability to program the autonomous navigation of driven particles within anisotropic environments is relevant to the design of colloidal robots.

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

A simple catch: Fluctuations enable hydrodynamic trapping of microrollers by obstacles

It is known that obstacles can hydrodynamically trap bacteria and synthetic microswimmers in orbits, where the trapping time heavily depends on the swimmer flow field and noise is needed to escape the trap. Here, we use experiments and simulations to investigate the trapping of microrollers by obstacles. Microrollers are rotating particles close to a bottom surface, which have a prescribed propulsion direction imposed by an external rotating magnetic field. The flow field that drives their motion is quite different from previously studied swimmers. We found that the trapping time can be controlled by modifying the obstacle size or the colloid-obstacle repulsive potential. We detail the mechanisms of the trapping and find two remarkable features: The microroller is confined in the wake of the obstacle, and it can only enter the trap with Brownian motion. While noise is usually needed to escape traps in dynamical systems, here, we show that it is the only means to reach the hydrodynamic attractor.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Evaluating the stability and activity of dilute Cu-based alloys for electrochemical CO 2 reduction

Cu-based catalysts currently offer the most promising route to actively and selectively produce value-added chemicals via electrochemical reduction of CO 2 (eCO 2 R); yet further improvements are required for their wide-scale deployment in carbon mitigation efforts. Here, we systematically investigate a family of dilute Cu-based alloys to explore their viability as active and selective catalysts for eCO 2 R through a combined theoretical–experimental approach. Using a quantum–classical modeling approach that accounts for dynamic solvation effects, we assess the stability and activity of model single-atom catalysts under eCO 2 R conditions. Our calculations identify that the presence of eCO2R intermediates, such as CO*, H*, and OH*, may dynamically influence the local catalyst surface composition. Additionally, we identify through binding energy descriptors of the CO*, CHO*, and OCCO* dimer intermediates that certain elements, such as group 13 elements (B, Al, and Ga), enhance the selectivity of C 2+ species relative to pure Cu by facilitating CO dimerization. The theoretical work is corroborated by preliminary testing of eCO 2 R activity and selectivity of candidate dilute Cu-based alloy catalyst films prepared by electron beam evaporation in a zero-gap gas diffusion electrode-based reactor. Of all studied alloys, dilute CuAl was found to be the most active and selective toward C 2+ products like ethylene, consistent with the theoretical predictions. Finally, we attribute the improved performance of dilute CuAl alloys to more favorable dimerization reaction energetics of bound CO species relative to that on pure Cu. In a broader context, the results presented here demonstrate the power of our simulation framework in terms of rational catalyst design.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2022

Photoluminescence of Cis-Polyacetylene Semiconductor Material

Photoluminescence (PL) is one of the key experimental characterizations of optoelectronic materials, including conjugated polymers (CPs). In this study, a simplified model of an undoped cis-polyacetylene (cis-PA) oligomer was selected and used to explain the mechanism of photoluminescence (PL) of the CPs. Using a combination of the ab initio electronic structure and a time-dependent density matrix methodology, the photo-induced time-dependent excited state dynamics were computed. We explored the phonon-induced relaxation of the photoexcited state for a single oligomer of cis-PA. Here, the dissipative Redfield equation of the motion was used to compute the dissipative excited state dynamics of electronic degrees of freedom. This equation used the nonadiabatic couplings as parameters. The computed excited state dynamics showed that the relaxation rate of the electron is faster than the relaxation rate of the hole. The dissipative excited-state dynamics were combined with radiative recombination channels to predict the PL spectrum. The simulated results showed that the absorption and emission spectra both have a similar transition. The main result is that the computed PL spectrum demonstrates two mechanisms of light emission originating from (i) the inter-band transitions, corresponding to the same range of transition energies as the absorption spectrum and (ii) intra-band transitions not available in the absorption spectra. However, the dissipative Redfield equation of the motion was used to compute the electronic degrees of freedom of the nonadiabatic couplings, which helped to process the time propagation of the excited dynamic state. This excited dynamic state shows that the relaxation rate of the electron is faster than the relaxation rate of the hole, which can be used for improving organic semiconductor materials for photovoltaic and LED applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Molecular Viscosity and Diffusivity Effects in Transitional and Shock-Driven Mixing Flows

Here, this paper investigates the importance of molecular viscosity and diffusivity for the prediction of transitional and shock-driven mixing flows featuring high and low Reynolds and Mach number regions. Two representative problems are computed with implicit large-eddy simulations using the inviscid Euler equations (EE) and viscous Navier-Stokes equations (NSE): the Taylor-Green vortex at Reynolds number Re = 3000 and initial Mach number Ma = 0.28, and an air- SF 6 -air gas curtain subjected to two shock waves at Ma = 1.2. The primary focus is on differences between NSE and EE predictions due to viscous effects. The outcome of the paper illustrates the advantages of utilizing NSE. In contrast to the EE, where the effective viscosity decreases upon grid refinement, NSE predictions can be assessed for simulations of flows with transition to turbulence at prescribed constant Re. The NSE can achieve better agreement between solutions and reference data, and the results converge upon grid refinement. On the other hand, the EE predictions do not converge with grid refinement, and can only exhibit similarities with the NSE results at coarse grid resolutions. We also investigate the effect of viscous effects on the dynamics of the coherent and turbulent fields, as well as on the mechanisms contributing to the production and diffusion of vorticity. The results show that nominally inviscid calculations can exhibit significantly varying flow dynamics driven by changing effective resolution-dependent Reynolds number, and highlight the role of viscous processes affecting the vorticity field. These tendencies become more pronounced upon grid refinement. The discussion of the results concludes with the assessment of the computational cost of inviscid and viscous computations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Observation of a highly conductive warm dense state of water with ultrafast pump–probe free-electron-laser measurements

The electrical conductivity of water under extreme temperatures and densities plays a central role in modeling planetary magnetic fields. Experimental data are vital to test theories of high-energy-density water and assess the possible development and presence of extraterrestrial life. These states are also important in biology and chemistry studies when specimens in water are confined and excited using ultrafast optical or free-electron lasers (FELs). Here we utilize femtosecond optical lasers to measure the transient reflection and transmission of ultrathin water sheet samples uniformly heated by a 13.6 nm FEL approaching a highly conducting state at electron temperatures exceeding 20 000 K. The experiment probes the trajectory of water through the high-energy-density phase space and provides insights into changes in the index of refraction, charge carrier densities, and AC electrical conductivity at optical frequencies. At excitation energy densities exceeding 10 MJ/kg, the index of refraction falls to n = 0.7, and the thermally excited free-carrier density reaches ne = 5 × 1027 m−3, which is over an order of magnitude higher than that of the electron carriers produced by direct photoionization. Significant specular reflection is observed owing to critical electron density shielding of electromagnetic waves. The measured optical conductivity reaches 2 × 104 S/m, a value that is one to two orders of magnitude lower than those of simple metals in a liquid state. At electron temperatures below 15 000 K, the experimental results agree well with the theoretical calculations using density-functional theory/molecular-dynamics simulations. With increasing temperature, the electron density increases and the system approaches a Fermi distribution. In this regime, the conductivities agree better with predictions from the Ziman theory of liquid metals.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

The Role of Cation Coordination in the Electrical and Optical Properties of Amorphous Transparent Conducting Oxides

Amorphous oxide semiconductor materials have demonstrated numerous advantages without compromise of electrical properties as compared to their crystalline counterparts, yet understanding of the fundamental principles allowing this has remained elusive. To study the origins of enhanced optoelectronic properties, we apply high-throughput, combinatorial sputtering, structural and spectral mapping, and computationally intensive ab initio molecular dynamics simulations with density functional theory to a ternary, post-transition metal oxide system, namely, zinc tin oxide. The deposited thin films exhibit a high figure of merit, achieving carrier densities in the range of 1019 to 1020 cm–3 and carrier mobilities up to 35 cm2/Vs. These results highlight the role of local distortions and cation coordination in determining the microscopic origins of carrier generation and transport. In particular, we identify the strong likelihood of Sn undercoordination in both Zn-poor and Zn-rich phases leading to the high carrier concentrations observed. This not only diverges from the still widespread historical indictment of oxygen vacancies controlling carrier population in crystalline oxides but also provides a comprehensive framework to describe the unique structure–property relationships using specific structural and electronic descriptors in disordered phase materials.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS,M↗
DOE OSTI2021

Dynamic lattice distortions driven by surface trapping in semiconductor nanocrystals

Nonradiative processes limit optoelectronic functionality of nanocrystals and curb their device performance. Nevertheless, the dynamic structural origins of nonradiative relaxations in nanocrystals are not understood. Here, femtosecond electron diffraction measurements corroborated by atomistic simulations uncover transient lattice deformations accompanying radiationless electronic processes in semiconductor nanocrystals. Investigation of the excitation energy dependence shows that hot carriers created by a photon energy considerably larger than the bandgap induce structural distortions at nanocrystal surfaces on few picosecond timescales associated with the localization of trapped holes. On the other hand, carriers created by a photon energy close to the bandgap result in transient lattice heating that occurs on a much longer 200 ps timescale, governed by an Auger heating mechanism. Elucidation of the structural deformations associated with the surface trapping of hot holes provides atomic-scale insights into the mechanisms deteriorating optoelectronic performance and a pathway towards minimizing these losses in nanocrystal devices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Selectivity of nitrate and chloride ions in microporous carbons: the role of anisotropic hydration and applied potentials

Understanding ion transport in porous carbons is critical for a wide range of technologies, including supercapacitors and capacitive deionization for water desalination, yet many details remain poorly understood. For instance, an atomistic understanding of how ion selectivity is influenced by the molecular shape of ions, morphology of the micropores and applied voltages is largely lacking. In this work, we combined molecular dynamics simulations with enhanced sampling methods to elucidate the mechanism of nitrate and chloride selectivity in subnanometer graphene slit-pores. We demonstrate that nitrate is preferentially adsorbed over chloride in the slit-like micropores. This preferential adsorption was found to stem from the weaker hydration energy and unique anisotropy of the ion solvation of nitrate. Beside the effects of ion dehydration, we found that applied potential plays an important role in determining the ion selectivity, leading to a lower selectivity of nitrate over chloride at a high applied potential. We conclude that the measured ion selectivity results from a complex interplay between voltage, confinement, and specific ion effects-including ion shape and local hydration structure.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quantal diffusion approach for multinucleon transfer processes in the 58,64 Ni + 208 Pb reactions: Toward the production of unknown neutron-rich nuclei

In recent years, substantial efforts have been made for the study of multinucleon transfer reactions at energies around the Coulomb barrier both experimentally and theoretically, aiming at the production of unknown neutron-rich heavy nuclei. It is crucial to provide reliable theoretical predictions based on microscopic theories with sufficient predictive power. Purpose: This article aims to clarify the applicability of the quantal diffusion approach based on the stochastic mean-field (SMF) theory for multinucleon transfer processes. Isotope production cross sections are evaluated for the reactions of 64 Ni + 208 Pb at E c.m. = 268 MeV and 58 Ni + 208 Pb at E c.m. = 270 MeV and are compared with available experimental data. Methods: Three-dimensional time-dependent Hartree-Fock (TDHF) calculations are carried out for a range of initial orbital angular momenta with Skyrme SLy4d functional. Quantal diffusion equations, derived based on the SMF theory, for variances and covariance of neutron and proton numbers of reaction products are solved, with microscopic drift and diffusion coefficients obtained from time evolution of occupied single-particle orbitals in TDHF. Secondary de-excitation processes, both particle evaporation and fission, are simulated by a statistical compound-nucleus de-excitation model, gemini++. Dynamics of a fast isospin equilibration process followed by a slow drift toward the mass symmetry are commonly observed, as expected. Various reaction outcomes are evaluated, including average mass and charge numbers of reaction products, total kinetic energy loss (TKEL), scattering angle, contact time, and production cross sections for primary and secondary products. By comparing with the experimental data, we find that SMF and TDHF quantitatively reproduce experimental data for few-nucleon-transfer channels around the average values. In contrast, for many-nucleon-transfer channels, we find that the SMF approach provides much better description of the experimentally measured isotopic distributions. The results underline the importance of beyond-mean-field effects, especially one-body (mean-field) fluctuations and correlations, in describing multinucleon transfer processes. Moreover, through a combined analysis of SMF with a statistical model, gemini++, we find a significant contribution of transfer-induced fission, which is consistent with the experimental observation. In some cases, the SMF approach overestimates the isotopic width, requiring further improvements of the theoretical description. Possible ways to improve the description are discussed. The SMF approach is designed to describe the quantum many-body problem according to an ensemble of mean-field trajectories, taking into account part of many-body correlations in the description. As it requires feasible computational costs comparable to the ordinary TDHF approach, together with further model improvements, it will be a promising tool in the search for optimal reaction conditions to produce yet-unknown neutron-rich heavy nuclei through the multinucleon transfer reaction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Predicting 1 H NMR relaxation in Gd 3+ -aqua using molecular dynamics simulations

Atomistic molecular dynamics simulations are used to predict 1 H NMR T 1 relaxation of water from paramagnetic Gd 3+ ions in solution at 25 °C. Simulations of the T 1 relaxivity dispersion function r 1 computed from the Gd 3+ – 1 H dipole–dipole autocorrelation function agree within ≃8% of measurements in the range f 0 ≃ 5 ↔ 500 MHz, without any adjustable parameters in the interpretation of the simulations, and without any relaxation models. Here the simulation results are discussed in the context of the Solomon-Bloembergen-Morgan inner-sphere relaxation model, and the Hwang-Freed outer-sphere relaxation model. Below f 0 ≲ 5 MHz, the simulation overestimates r 1 compared to measurements, which is used to estimate the zero-field electron-spin relaxation time. The simulations show potential for predicting r 1 at high frequencies in chelated Gd 3+ contrast-agents used for clinical MRI.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2016

GOES-16 On-Orbit Dual Isolation Performance Characterization Results

The Geostationary Operational Environmental Satellite-R Series (GOES-R) is the first of the next generation geostationary weather satellites. GOES-R successfully launched on November19, 2016 and renamed GOES-16 upon entering geostationary orbit. Subsequently, GOES-16post-launch testing began. This paper presents the GOES-16 Satellite Dynamic Interaction Characterization results for the Earth Pointed Platform (EPP) stowed, referred to as the Reaction Wheel Assembly (RWA) Isolation Only configuration, and deployed, referred to as the Dual Isolation configuration. GOES-R represents a quantum increase in Earth and solar weather observation capabilities, with 4 times the resolution, 5 times the observation rate, and 3 times the number of spectral bands for Earth observations. With the improved resolution, comes the instrument suites increased sensitivity to disturbances over a broad spectrum 0-512Hz. Sources of disturbance include reaction wheels, thruster firings for station keeping and momentum management, gimbal motion, and internal instrument disturbances. To minimize the impact of these disturbances, the baseline design included an EPP, a stiff optical bench to which the two nadir pointed instruments are collocated together with the Guidance Navigation Control (GNC) star trackers and Inertial Measurement Units (IMUs). The EPP is passively isolated from the spacecraft bus with Honeywell D-Strut isolators providing attenuation for frequencies above 5 Hz in all six degrees-of-freedom. To reduce the risk of wheel disturbances impacting performance, a secondary passive isolation system manufactured by Moog CSA Engineering was incorporated under each of the six 160 Nms reaction wheels, tuned to provide attenuation at frequencies above 50 Hz. Integrated wheel and isolator testing was performed on a Kistler table at NASA Goddard Space Flight Center. Pre-launch Satellite Dynamic Interaction Characterization high-fidelity simulations and ground testing were conducted to evaluate jitter performance for two cases: 1) deployed EPP and reaction wheel (Dual Isolation) and 2) EPP hard mounted (RWA Isolation Only) to the spacecraft. A comparison of pre-launch to post-launch Satellite Dynamic Interaction Characterization results are also presented in this paper.

Carter, Delano↗
DOE OSTI2026

From bulk to surface: Structure and dynamics of amorphous alumina from deep potential molecular dynamics

Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains challenging. We employ Deep Potential (DP) molecular dynamics to generate large-scale, ab initio -quality models of amorphous Al 2 O 3 bulk glasses and melt-quenched free surfaces, enabling a quantitative analysis of both structure and relaxation dynamics with statistical confidence inaccessible to direct ab initio simulation. The trained DP model reproduces experimental liquid and glass structure, captures the cooling-rate dependence of the bulk glass transition, and corrects systematic biases in the polyhedral populations predicted by widely used classical force fields. At the free surface, mass density recovers to bulk values over ~10 Å, while local coordination requires a slightly wider subsurface region to fully converge. The outermost layer is oxygen-enriched, exhibits altered polyhedral connectivity with contracted Al–O bonds, and hosts a broad population of under-coordinated motifs (notably AlO 3 and OAl 2 ) whose abundances are governed by glass stability. These under-coordinated surface motifs exhibit distinct vibrational signatures and occur as locally paired Lewis acid and Brønsted base sites consistent with bond-valence compensation, yet remain spatially dispersed rather than aggregating into extended clusters. Despite this pronounced structural heterogeneity, surface relaxation and the glass-transition temperature remain comparable to their bulk counterparts, suggesting that the disordered surface is kinetically stable once formed. Together, these results establish a molecular-level picture of amorphous alumina surfaces and demonstrate the capability of machine-learned potentials to resolve structure–property relationships in disordered oxide interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗