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DOE OSTI2025

Bridging microscopic dynamics and rheology in the yielding of charged colloidal suspensions

The yielding of soft materials is critical to many natural and industrial processes, yet experimental insights into microscopic aspects of yielding are limited. This study combines angle X-ray scattering, X-ray photon correlation spectroscopy, and in situ rheology (Rheo-SAXS-XPCS) with fast lubrication dynamics simulations to examine how interparticle interactions influence yielding in charged colloidal suspensions. By tuning attraction through salt addition, we compare repulsive and attractive systems under deformation. Repulsive suspensions yield uniformly with Andrade-like creep and minimal structural change. In contrast, attractive suspensions show complex behaviors, including shear banding, delayed yielding, and resolidification, governed by transient dynamics at shear band interfaces. These results directly link microscopic particle dynamics to macroscopic flow and demonstrate how interaction potentials control rheological behavior. This work offers a framework for designing soft materials with tailored properties for applications in coatings, food processing, drug delivery, and other technologies requiring precise mechanical control.

Molecular Dynamics Simulation↗

DOE OSTI2025

Superspin renormalization and slow relaxation in random spin systems

We develop an excited-state real-space renormalization group (RSRG-X) formalism to describe the dynamics of conserved densities in randomly interacting spin-12 systems. Our formalism is suitable for systems with U(1) and Z2 symmetries, and we apply it to chains of randomly positioned spins with dipolar XX+YY interactions, as arise in Rydberg quantum simulators and other platforms. The formalism generates a sequence of effective Hamiltonians that provide approximate descriptions for dynamics on successively smaller energy scales. These effective Hamiltonians involve “superspins”: two-level collective degrees of freedom constructed from (anti)aligned microscopic spins. Conserved densities can then be understood as relaxing via coherent collective spin flips. For the well-studied simpler case of randomly interacting nearest-neighbor XX+YY chains, the superspins reduce to single spins. Our formalism also leads to a numerical method capable of simulating the dynamics up to an otherwise inaccessible combination of large system size and late time. Focusing on disorder-averaged infinite-temperature autocorrelation functions, in particular the spin survival probability Sp¯(t), we demonstrate quantitative agreement between our algorithm and exact diagonalization (ED) at low but nonzero frequencies. Such agreement holds for chains with nearest-neighbor, next-nearest-neighbor, and long-range dipolar interactions. Our results indicate decay of Sp¯(t) slower than any power law and feature no significant deviation from the ∼1/ln2(t) asymptote expected from the infinite-randomness fixed-point of the nearest-neighbor model. We also apply the RSRG-X formalism to two-dimensional long-range systems of moderate size and find slow late-time decay of Sp¯(t).

Zhao, Yi J↗

DOE OSTI2026

Josephson dynamics in two-dimensional ring-shaped condensates

We investigate Josephson transport in a fully closed, two-dimensional superfluid circuit formed by a ring-shaped 87 Rb Bose-Einstein condensate that contains two optical barriers acting as movable weak links. Translating these barriers at controlled speeds imposes a steady bias current, enabling direct mapping of the current-chemical-potential (𝐼−Δ⁢𝜇) characteristics. For narrow junctions (𝑤 ≈ 1µ⁢m), the circuit exhibits a pronounced dc branch that terminates at a critical current 𝐼 𝑐 = 9⁢(1) × 10 3 s −1 ; above this threshold, the system switches to an ac, resistive regime. Classical-field simulations that include the moving barriers quantitatively reproduce both the nonlinear 𝐼−Δ⁢𝜇 curve and the measured 𝐼 𝑐 , validating the underlying microscopic picture. Analysis of the ensuing phase dynamics shows that dissipation is mediated by the nucleation and traversal of vortex-antivortex pairs through the junctions, while the bulk condensate remains globally phase locked—direct evidence of the ring's topological constraint enforcing quantized circulation. These results establish a cold-atom analog of a superconducting quantum interference device in which Josephson dynamics can be resolved at the single-vortex level, providing a versatile platform for atomtronic circuit elements, nonreciprocal Josephson devices, and on-chip Sagnac interferometers for multiaxis rotation sensing.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1983

Determination of physical and chemical states of lubricants in concentrated contacts, part 3

Solid and liquid thin films were analyzed by infrared emission Fourier microspectrophotometry. The apparatus used is a commercial absorption instrument modified to an emission instrument, comprising a rotating polarizing device, a miniature blackbody temperature reference adjustable in temperature and radiant flux and a microscope lens with a high numerical aperture in the entrance system for increased sensitivity and resolution. Studies of lubricant behavior in a simulated ball bearing showed the alignment of the fluid molecules in the Hertzian area. Polyphenyl ether plus 1% 1,1,2-trichloroethane (TCE) required lower shear rates for the same degree of alignment than without TCE. The experiment was run with 440 C stainless steel balls coated with TiN, a chemically inert material. In both cases, the alignment was strongly influenced by the presence of TCE. The results showed (1) the dependence of alignment of fluid molecules on flow and not on adsorption at metallic surfaces, (2) phase separation between lubricant and additive under high pressure which results in two phase flow and (3) reduction in traction of torque transmitting (traction) fluids.

Lauer, J. L.↗

NASA NTRS1995

Gravity Sensors and the Role of 3-D Visualization and Simulation in Biomedical Research

Ross 3.0 software was developed in the Biocomputation Center for semi-automated reconstruction of objects from serial thin sections. Data are captured directly from a transmission electron microscope via a video camera to a graphics workstation where the sections are mosaicked and contours are traced, registered and displayed by semi-automated methods. For the first time, macular type II cells are described completely for their innervation patterns. The purposes are to learn more about the fundamental circuitry of the macula and to demonstrate whether the terminals are altered morphologically by space flight. Current examples, from the medial part of the macula, are from maculas collected in-flight on the Space Life Sciences-2 mission, 4.5 hrs post-flight, and from a ground control. Results show that the typical type 11 cell receives processes from up to six nearby calyces or afferents. Nearly all the processes are elongated; some have bouton-like swellings and numerous vesicles. Multiple (2 to 4) processes from a single calyx to a type II cell are common, and approx. 1/3 of the processes innervate 2 type II cells of a neighboring cluster of 3 cells. About 2% of type II cells resemble type I cells morphologically and are surrounded by demicalyces. Differences in size or shape of the terminals under flight conditions could not be determined because the sample size is still too small; but it is clear that reconstruction methods provide insights into macular circuitry not obtainable by other techniques. The results demonstrate a morphological basis for interactions between adjacent receptive fields, through feedback-feedforward connections, during preprocessing of linear acceleratory information by the maculas. While the methods are currently being tested using vestibular maculas as the model system, it is clear that the technology is applicable to any tissue that can be physically or optically sectioned. ROSS software has already been implemented for reconstructing objects from tissues studied by confocal and by transmitted light microscopy, and research into magnetic resonance imaging-computational tomography combined visualization are underway.

Ross, Muriel D.↗

NASA NTRS1974

Ion implantation effects in 'cosmic' dust grains

Cosmic dust grains, whatever their origin may be, have probably suffered a complex sequence of events including exposure to high doses of low-energy nuclear particles and cycles of turbulent motions. High-voltage electron microscope observations of micron-sized grains either naturally exposed to space environmental parameters on the lunar surface or artificially subjected to space simulated conditions strongly suggest that such events could drastically modify the mineralogical composition of the grains and considerably ease their aggregation during collisions at low speeds. Furthermore, combined mass spectrometer and ionic analyzer studies show that small carbon compounds can be both synthesized during the implantation of a mixture of low-energy D, C, N ions in various solids and released in space by ion sputtering.

Bibring, J. P.↗

NASA NTRS1994

New Computer Simulations of Macular Neural Functioning

We use high performance graphics workstations and supercomputers to study the functional significance of the three-dimensional (3-D) organization of gravity sensors. These sensors have a prototypic architecture foreshadowing more complex systems. Scaled-down simulations run on a Silicon Graphics workstation and scaled-up, 3-D versions run on a Cray Y-MP supercomputer. A semi-automated method of reconstruction of neural tissue from serial sections studied in a transmission electron microscope has been developed to eliminate tedious conventional photography. The reconstructions use a mesh as a step in generating a neural surface for visualization. Two meshes are required to model calyx surfaces. The meshes are connected and the resulting prisms represent the cytoplasm and the bounding membranes. A finite volume analysis method is employed to simulate voltage changes along the calyx in response to synapse activation on the calyx or on calyceal processes. The finite volume method insures that charge is conserved at the calyx-process junction. These and other models indicate that efferent processes act as voltage followers, and that the morphology of some afferent processes affects their functioning. In a final application, morphological information is symbolically represented in three dimensions in a computer. The possible functioning of the connectivities is tested using mathematical interpretations of physiological parameters taken from the literature. Symbolic, 3-D simulations are in progress to probe the functional significance of the connectivities. This research is expected to advance computer-based studies of macular functioning and of synaptic plasticity.

Ross, Muriel D.↗

DOE OSTI2026

Toward a microscopic picture of hadronization and multi-parton processes

This project advanced the understanding of how quarks and gluons produced in high-energy collisions transform into the hadrons observed in particle detectors, a fundamental process known as quantum chromodynamics (QCD) hadronization. By combining theoretical calculations, quantum simulation methods, and modern AI techniques, the research developed new tools to study multi-parton dynamics and nonperturbative effects that are essential for interpreting data from current and future nuclear physics experiments. Key outcomes include new theoretical frameworks for jet and hadron measurements, pioneering quantum simulation algorithms for real-time dynamics in field theories, and the development of advanced machine-learning models, such as diffusion models and explainable classifiers, to simulate and analyze collider events. These results are directly relevant to experiments at Jefferson Lab, Brookhaven National Laboratory, and the future Electron-Ion Collider, and they also have a broader impact in areas such as quantum information science and data-driven modeling of complex systems. The project supported the training of graduate students and postdoctoral fellows and contributed to the broader scientific community through publications, workshops, and collaborative activities. Overall, this work provides new insights into the microscopic mechanisms of hadron formation and establishes a foundation for future studies at the intersection of nuclear physics, artificial intelligence, and quantum computing.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Generating An Advanced Cross-section Library For HTGR Pebble Bed Depletion Calculations Using Reduced-Order Model Generation Techniques

For code development, Advanced Reactor Technologies - Gas Cooled Reactors Program (ART-GCR) rely on a collaboration with the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, but the cross sections generation and the methodology definition is part of this program area goals. Based on previous studies in FY23, the size of microscopic cross section libraries increases rapidly with the number of tabulations, requiring significant amount of memory and drastically slowing down the Griffin calculations when evaluating cross sections via the multivariate linear interpolation approach. Rising to these challenges, this work investigates constructing Reduced-order Models (ROMs) for the multi-group microscopic cross sections to accelerate the cross section evaluation in Griffin. A database of multigroup cross sections is first collected considering all possible parameters that a designer could change for optimization. Down-selection of the ROM techniques afterward shows Deep Neural Network (DNN) as the best candidate when jointly consider memory efficiency, predictive accuracy, computational cost, scalability, flexibility and ease of implementation of the algorithms in comparison to the multidimensional interpolation. This work develops a specific interface that enables the cross section predictions using pre-trained DNN models into Griffin leveraging the existing ROM capabilities. DNNs have been trained for all isotopes for use in Griffin. Preliminary Griffin testing shows that DNNs exhibit exceptional predictive accuracy and the use of DNNs provides orders of magnitude improvement in memory efficiency compared to conventional interpolation techniques. With such ROM techniques, it holds great promise to further increase the fidelity of the Pebble Bed Reactor (PBR) simulation by increasing the number of tabulations/state variables during cross section evaluation, while maintaining the computational cost affordable in Griffin.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2026

Digital quantum magnetism on a trapped-ion quantum computer

Digital quantum matter—realized when discrete quantum gates approximate continuous time evolution—is susceptible to heating into chaotic, structureless states. If digitization errors are adequately suppressed, a long-lived transient regime of approximately energy-conserving dynamics can be observed on gate-based quantum computers. Conservation of energy, in turn, enables the exploration of a wide variety of complex behaviours observed in equilibrium systems, ranging from the non-trivial microscopic origins of thermalization itself to the stabilization of effective models hosting exotic emergent properties. Here we use Quantinuum’s H2 quantum computer to simulate digitized dynamics of the quantum Ising model, suppressing digitization errors well enough to observe thermalization on timescales that severely challenge classical simulation methods. Relaxation of an inhomogeneous state reveals an emergent hydrodynamics owing to approximate energy conservation and we compute the associated diffusion constant. By reprogramming our simulations to take place on a triangular lattice with periodic boundary conditions, we observe thermalization consistent with emergent gauge and topological constraints resulting from lattice frustration. Furthermore, our results were enabled by continued advances in two-qubit gate quality (native partial entangler fidelities of 99.94(1)%) and establish digital quantum computers as powerful tools for studying (effectively) continuous-time dynamics.

Information theory and computation↗

NASA NTRS1999

Computational Study of Field Initiated Surface Reactions for Synthesis of Diamond and Silicon

This project involves using quantum chemistry to simulate surface chemical reactions in the presence of an electric field for nanofabrication of diamond and silicon. A field delivered by a scanning tunneling microscope (STM) to a nanometer scale region of a surface affects chemical reaction potential energy surfaces (PES) to direct atomic scale surface modification to fabricate sub-nanometer structures. Our original hypothesis is that the applied voltage polarizes the charge distribution of the valence electrons and that these distorted molecular orbitals can be manipulated with the STM so as to change the relative stabilities of the electronic configurations over the reaction coordinates and thus the topology of the PES and reaction kinetics. Our objective is to investigate the effect of applied bias on surface reactions and the extent to which STM delivered fields can be used to direct surface chemical reactions on an atomic scale on diamond and silicon. To analyze the fundamentals of field induced chemistry and to investigate the application of this technique for the fabrication of nanostructures, we have employed methods capable of accurately describing molecular electronic structure. The methods we employ are density functional theory (DFT) quantum chemical (QC) methods. To determine the effect of applied bias on surface reactions we have calculated the QC PESs in various applied external fields for various reaction steps for depositing or etching diamond and silicon. We have chosen reactions which are thought to play a role in etching and the chemical vapor deposition growth of Si and diamond. The PESs of the elementary reaction steps involved are then calculated under the applied fields, which we vary in magnitude and configuration. We pay special attention to the change in the reaction barriers, and transition state locations, and search for low energy reaction channels which were inaccessible without the applied bias.

Musgrave, Charles Bruce↗

NASA NTRS2021

Molecular Dynamics Investigation of the Structural and Mechanical Properties of Off-Stoichiometric Epoxy Resins

Molecular dynamic (MD) simulations were performed to compute the mechanical properties of off-stoichiometric epoxy resins as a function of hardener/epoxy mixture ratio (r). Properties were characterized in relation to their microscopic structures. Such resins have been used recently for adhesive-free bonding of large-scale composite structures using the co-curing-ply method. In this process, two partially precured composite panels with hardener-poor (HP) off-stoichiometric resins are coupled with ply(ies) of complementary hardener-rich (HR) formulations and then cured simultaneously. This bonding process has the potential to produce reliable and certifiable composite joints without the need for additional fasteners, which are often required for many conventional bonding methods because even small amounts of contamination can cause a weak bond. The reflow and mixing of the HP/HR resin in this bonding process result in a joint with no discernable interface that should not be susceptible to surface contamination. However, incomplete mixing of the two offset resins may result in chemical heterogeneity of the cured polymeric joint. Thus, different r values may be obtained across the joint. Classical MD simulations were performed to compute the Young’s modulus of polymers with different r values and correlate their properties to network structures. High stiffness was associated with molecular packing due to chemical crosslinking, leading to a single network structure. Moreover, the networks became denser as the ratio approached the stoichiometric value r = 1. Thus, the r = 1 systems were single clusters, with high stiffness, high molecular weight, and a high degree of crosslinking. Structural properties such as radius of gyration and mean square displacement were determined to investigate the variation in the stiffness with respect to r. This MD simulation study was validated with experimental measurements.

Chang Woon Jang↗

NASA NTRS2004

Construction of a Virtual Scanning Electron Microscope (VSEM)

The Imaging Technology Group (ITG) proposed to develop a Virtual SEM (VSEM) application and supporting materials as the first installed instrument in NASA s Virtual Laboratory Project. The instrument was to be a simulator modeled after an existing SEM, and was to mimic that real instrument as closely as possible. Virtual samples would be developed and provided along with the instrument, which would be written in Java.

Fried, Glenn↗

NASA NTRS2005

Space Weathering: Laboratory Analyses and In-Situ Instrumentation

Space weathering is now understood to be a key modifier of visible and near infrared reflectance spectra of airless bodies. Believed to be caused by vapour recondensation after either ion sputtering or impact vaporization, space weathering has been successfully simulated in the laboratory over the past few years. The optical changes caused by space weathering have been attributed to the accumulation of sub-microscopic iron on regolith grain surfaces. Such fine-grained metallic iron has distinctive magnetic properties that can be used to study it.

Bentley, M. S.↗

DOE OSTI2024

Molecular-scale insights into the electrical double layer at oxide-electrolyte interfaces

The electrical double layer (EDL) at metal oxide-electrolyte interfaces critically affects fundamental processes in water splitting, batteries, and corrosion. However, limitations in the microscopic-level understanding of the EDL have been a major bottleneck in controlling these interfacial processes. Herein, we use ab initio-based machine learning potential simulations incorporating long-range electrostatics to unravel the molecular-scale picture of the EDL at the prototypical anatase TiO 2 -electrolyte interface under various pH conditions. Our large-scale simulations, capable of capturing interfacial water dissociation/recombination reactions and electrolytic proton transport, provide unprecedented insights into the detailed structure of the EDL. Moreover, the larger capacitance of the EDL under basic relative to acidic conditions, originating from the higher affinity of the cations for the oxide surface, is found to give rise to distinct charging mechanisms on negative and positive surfaces. Our results are validated by the agreement between the computed EDL capacitance and experimental data.

Chemical physics↗

NASA NTRS1975

Combined environmental effects on polymers

A series of space simulation tests on FEP Teflon and other polymeric thermal control coatings was conducted using UV, electrons, protons and Lyman-alpha wavelength vacuum UV radiation. Interest was centered on simulating synchronous altitude radiation environment conditions. Physical changes in materials included loss of specularity and introduction of a high density of photographable tracking defects on a microscopic scale. An example shows the discharge of trapped electrons when dielectric strength is exceeded. This leaves a portion of the Teflon volume no longer clear, but diffusely transmitting and reflecting. Thermophysical changes included degradation of solar absorptance coefficients as much as five-fold. The situation that prevails for earth orbit contrasted with polymer performance in the solar wind. It is suggested that conductive overcoatings be developed for polymers and other flexible materials, comparable or superior to those available for fused silica SSMs.

Fogdall, L. B.↗

NASA NTRSDate not supplied

Electroluminescence Imaging: A Study in the Impact of Microscopic Surface Defects

Electroluminescence (EL) imaging can be used as a quantitative characterization method for solar cell performance when combined with image processing, allowing for the impact of dust grain size on electroluminescence imaging characteristics to be investigated. Simulating these results via modelling can help to predict what dust grain sizes, if any, will have a greater impact on performance.

photovoltaics↗

NASA NTRS2002

Interferometer-Controlled Optical Tweezers Constructed for Nanotechnology and Biotechnology

A new method to control microparticles was developed in-house at the NASA Glenn Research Center in support of the nanotechnology project under NASA's Aerospace Propulsion and Power Base Research Program. A prototype interferometer-controlled optical tweezers was constructed to manipulate scanning probe microscope (SPM) tips. A laser beam passed through a Mach-Zehnder interferometer, and a microscope objective then produced an optical trap from the coaxial beams. The trap levitated and generated the coarse motion of a 10-mm polystyrene sphere used to simulate a SPM tip. The interference between the beams provided fine control of the forces and moments on the sphere. The interferometer included a piezoelectric-scanned mirror to modulate the interference pattern. The 10-mm sphere was observed to oscillate about 1 mm as the mirror and fringe pattern oscillated. The prototype tweezers proved the feasibility of constructing a more sophisticated interferometer tweezers to hold and manipulate SPM tips. The SPM tips are intended to interrogate and manipulate nanostructures. A more powerful laser will be used to generate multiple traps to hold nanostructures and SPM tips. The vibrating mirror in the interferometer will be replaced with a spatial light modulator. The modulator will allow the optical phase distribution in one leg of the interferometer to be programmed independently at 640 by 480 points for detailed control of the forces and moments. The interference patterns will be monitored to measure the motion of the SPM tips. Neuralnetwork technology will provide fast analysis of the interference patterns for diagnostic purposes and for local or remote feedback control of the tips. This effort also requires theoretical and modeling support in the form of scattering calculations for twin coherent beams from nonspherical particles.

Decker, Arthur J.↗