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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 19 records

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NASA NTRS1982

Origin of rims on coarse-grained inclusions in the Allende meteorite

Coarse-grained, calcium-rich inclusions in the Allende meteorite are enclosed by sequences of very thin, mineralogically distinct rim layers. A number of questions arise in connection with the presence of rims. The present investigation presents new observations bearing on all these questions and provides a model for the formation of rims. A zoned alteration vein is considered along with a sinuous inclusion, a spinel-perovskite-melilite band (SP), layers overlying the melilite-rich side of SP, a layer overlying the spinel-rich side of SP, and aspects of rim composition and the degree of alteration in coarse-grained inclusions. It is proposed that rims on coarse-grained inclusions formed in a nonequilibrium process involving those reactions between coarse-grained melilite and spinel and a nebular gas phase which also produced the secondary alteration products in the interiors of these inclusions.

Macpherson, G. J.↗

DOE OSTI2026

Recent progress on coarse graining simulations

We focus on coarse graining simulations based on the primary conservation equations, effectively codesigned physics and algorithms, and low-Mach-number corrected (LMC) hydrodynamics. Simulation methods involve LANL’s x-Radiation-Adaptive-Grid-Eulerian Large-Eddy Simulation, Besnard-Harlow-Rauenzahn (BHR) Reynolds-Averaged Navier-Stokes (RANS) approach, and Dynamic BHR – a paradigm bridging RANS and LES. A relevant question addressed relates to whether 3D RANS and RANS/LES hybrids – the industry standards for aerospace and automotive research, are presently relevant for practical variable-density applications involving shocked and accelerated interface instabilities. Furthermore, recent simulations of the GaTECH inclined mixing-layer shock-tube and NIF ICF-capsule experiments are used to demonstrate issues, challenges, and potential for 3D coarse grained LMC simulation strategies for robustly simulating complex transitional and coupled hydrodynamics-multiphysics with coarser resolution. Present LES readiness to provide accurate predictions at scale is demonstrated – whereas 3D RANS and RANS/LES bridging do not appear impactful in this context.

42 ENGINEERING↗

NASA NTRS2004

Coarse-Grained and Atomistic Modeling of Polyimides

A coarse-grained model for a set of three polyimide isomers is developed. Each polyimide is comprised of BPDA (3,3,4,4' - biphenyltetracarboxylic dianhydride) and one of three APB isomers: 1,3-bis(4-aminophenoxy)benzene, 1,4-bis(4-aminophenoxy)benzene or 1,3-bis(3-aminophenoxy)benzene. The coarse-grained model is constructed as a series of linked vectors following the contour of the polymer backbone. Beads located at the midpoint of each vector define centers for long range interaction energy between monomer subunits. A bulk simulation of each coarse-grained polyimide model is performed with a dynamic Monte Carlo procedure. These coarsegrained models are then reverse-mapped to fully atomistic models. The coarse-grained models show the expected trends in decreasing chain dimensions with increasing meta linkage in the APB section of the repeat unit, although these differences were minor due to the relatively short chains simulated here. Considerable differences are seen among the dynamic Monte Carlo properties of the three polyimide isomers. Decreasing relaxation times are seen with increasing meta linkage in the APB section of the repeat unit.

Clancy, Thomas C.↗

NASA NTRS1984

Coarse-grained chondrule rims in type 3 chondrites

Coarse-grained rims composed of olivine, with or without low-Ca pyroxene, occur around all types of chondrules and compound chondrules in type 3 carbonaceous chondrites and around ordinary chondrites. The dark zoned chondrules and coarse grained rims were formed by the heating of clumps of opaque matrix material to subsolidus-subliquidus temperatures in the solar nebula. The most likely source of the heat that formed the coarse grained rims is the mechanism responsible for chondrule formation. CV chondrites may have formed in a region where the chondrule formation mechanism was less efficient, probably at greater solar distances than the ordinary chondrites. Alternatively, CV chondrules may have suffered fewer particle collisions prior to agglomeration.

Rubin, A. E.↗

DOE OSTI2025

Multiscale Molecular Dynamics Simulations: Accelerating Conformational Sampling of Biomolecular Systems by Iterating All-Atom and Coarse-Grained Simulations

We developed the atomistic-coarse-grained multiscale MD simulation method in the OpenMM simulation package by iterating between the all-atom (AA) and coarse-grained (CG) MD simulations to enhance the sampling of biomolecular conformations. As the free energy surfaces are flattened during CG MD simulations, we can accelerate the transitions between different low-energy conformations. The AA-CG-AA cycles are repeated, facilitating the accelerated sampling of biomolecular conformations at a CG level, while the finer atomistic interactions are refined with AA simulators.

Do, Hung Nguyen↗

DOE OSTI2026

On the Prospect of Chemically Transferable Coarse-Grained Electronic Models for Soft Materials

Electronic coarse-graining (ECG) methods predict quantum-mechanical electronic properties directly from coarse-grained (CG) molecular configurations, enabling electronic predictions at mesoscale length scales. Here, we present a diagnostic assessment of the feasibility of chemically transferable ECG models across a broad polymer-relevant chemical space using all-atom, united-atom, and Martini-scale representations. While high-resolution ECG models achieve near-quantitative accuracy, we show that chemically transferable ECG at the Martini resolution fails because the CG force field does not sample the same configurational distribution of local molecular structure as that underlying the DFT-parameterized ECG model. We demonstrate that our proposed Element-Count-Label (ECL) representation, which augments Martini beads with explicit stoichiometric data, significantly improves chemical generalization across diverse polymer chemistries. However, we find that even with improved chemical resolution, the model cannot recover electronic property distributions that are absent from the configurational space sampled by the CG force field. These results demonstrate that chemically transferable ECG requires future Martini-like force fields to explicitly preserve quantum chemistry–compatible local molecular structure in addition to thermodynamic and structural fidelity.

Kidder, Katherine M [Department of Chemistry; Univ↗

NASA NTRS1976

Origin of the Apollo 17 deep drill coarse-grained layer

A depositional model of the coarse-grained layer of the Apollo 17 deep drill is described which takes into account thermoluminescence, tracks, Na-22 and Al-26 studies. On the basis of this evidence, it appears that the coarse-grained layer was emplaced some 100 m.y. ago associated either with Camelot Crater or the Central Cluster craters; at that time it was capped by some 25 cm of material which were recently (about 2 m.y.) excavated. The resulting depression has partially and gradually filled since.

Crozaz, G.↗

DOE OSTI2025

Key Factors in Semi-Generic Coarse-Grained Modeling of Solid Polymer Electrolytes

Given the long length and time scales of interest and strong interactions present in solid polymer electrolytes, coarse-grained molecular models can be useful in understanding the molecular basis of their structure and transport properties. Rather than representing atoms individually, coarse-grained models use beads representing groups of atoms, making the system simpler and more efficient. Generic coarse-grained models, that are not built based on matching a particular atomistic system, can provide insight into the important physical considerations that apply across different chemical systems, though it can be unclear how to best match to experimental systems and capture relevant experimental behaviors with as simple of a model as possible. Here, we build on generic bead-spring models, but use stiff angle potentials, set different bead properties for different polymer types, and include additional ion parameters, creating a semi-generic coarse-grained model that can map more specifically to polymers and copolymers with different chain architectures, component glass transition temperatures, and ion solvation behaviors. We set most parameters with basic homopolymer data such as glass transition temperatures, Kuhn length, density, and dielectric constant, with further adjustment based on data from the polymer electrolyte system. We specifically model polystyrene-block-poly(oligo-oxyethylene methyl ether methacrylate) (PS-b-POEM) with lithium triflate salt, considering the POEM to be made of a poly(methylmethacrylate) backbone with poly(ethylene oxide) side chains. Solvation of ions is accounted for by additional polymer-ion interactions of the form -S/r4, plus additional lithium-polymer Lennard-Jones interactions. We find these potentials have different effects and discuss strategies for setting these parameters.

Zhang, Yuanhao↗

NASA NTRS2010

Measuring Crack Length in Coarse Grain Ceramics

Due to a coarse grain structure, crack lengths in precracked spinel specimens could not be measured optically, so the crack lengths and fracture toughness were estimated by strain gage measurements. An expression was developed via finite element analysis to correlate the measured strain with crack length in four-point flexure. The fracture toughness estimated by the strain gaged samples and another standardized method were in agreement.

Salem, Jonathan A.↗

DOE OSTI2024

Surface Variability Mapping and Roughness Analysis of the Moon Using a Coarse–Graining Decomposition

The lunar surface contains a wide variety of topographic shapes and features, each with different distributions and scales, and any analysis technique to objectively measure roughness must respect these qualities. Coarse-graining is a naturally scale-dependent filtering technique that preserves scale-dependent symmetries and produces coarse elevation maps that gradually erase the smaller features from the original topography. In this study of the lunar surface, we present two surface variability metrics obtained from coarse-graining lunar topography: fine elevation and coarse curvature. Both metrics are isotropic, deterministic, slope-independent, and coordinate-agnostic. Fine (detrended) elevation is acquired by subtracting the coarse elevation from the original topography and contains features that are smaller than the coarse-graining length-scale. Coarse curvature is the Laplacian of coarsened topography, and naturally quantifies the curvature at any scale and indicates whether a location is elevated or depressed relative to its neighborhood at that scale. We find that highlands and maria have distinct roughness characteristics at all length-scales. Our topographic spectra reveal four scale-breaks that mark characteristic shifts in surface roughness: 100, 300, 1,000, and 4,000 km. Comparing fine elevation distributions between maria and highlands, we show that maria fine elevation is biased toward smaller-magnitude elevations and that the maria–highland discrepancies are more pronounced at larger length-scales. Here, we also provide local examples of selected regions to demonstrate that these metrics can successfully distinguish geological features of different length-scales.

58 GEOSCIENCES↗

DOE OSTI2026

Data-driven particle dynamics: Structure-preserving coarse-graining for emergent behavior in non-equilibrium systems

Multiscale systems are ubiquitous in science and technology, but are notoriously challenging to simulate as short spatiotemporal scales must be appropriately linked to emergent bulk physics. When expensive high-dimensional dynamical systems are coarse-grained into low-dimensional models, the entropic loss of information leads to emergent physics which are dissipative, history-dependent, and stochastic. To machine learn coarse-grained dynamics from time-series observations of particle trajectories, we propose a framework using the metriplectic bracket formalism that preserves these properties by construction; most notably, the framework guarantees discrete notions of the first and second laws of thermodynamics, conservation of momentum, and a discrete fluctuation-dissipation balance crucial for capturing non-equilibrium statistics. We introduce the mathematical framework abstractly before specializing to a particle discretization. As labels are generally unavailable for entropic state variables, we introduce a novel self-supervised learning strategy to identify emergent structural variables. We validate the method on benchmark systems and demonstrate its utility on two challenging examples: (1) coarse-graining star polymers at challenging levels of coarse-graining while preserving non-equilibrium statistics, and (2) learning models from high-speed video of colloidal suspensions that capture coupling between local rearrangement events and emergent stochastic dynamics. We provide open-source implementations in both PyTorch and LAMMPS, enabling large-scale inference and extensibility to diverse particle-based systems.

Computational Engineering, Finance, and Science (c↗

NASA NTRS1994

A constraint-logic based implementation of the coarse-grained approach to data acquisition scheduling of the International Ultraviolet Explorer orbiting observatory

The International Ultraviolet Explorer (IUE) satellite observatory has been in operation continuously since 1978. It typically carries out several thousand observations per year for over a hundred different science projects. These observations, which can occur in one of four different data-taking modes, fall under several satellite-related constraints and many other constraints which derive from the science goals of the projects being undertaken. One strategy which has made the scheduling problem tractable has been that of 'coarse-graining' the time into discrete blocks of equal size (8 hours), each of which is devoted to a single science program, and each of which is sufficiently long for several observations to be carried out. We call it 'coarse-graining' because the schedule is done at a 'coarse' level which ignores fine structure; i.e., no attempt is made to plan the sequence of observations occurring within each time block. We have incorporated the IUE's coarse-grained approach in new software which examines the science needs of the observations and produces a limited set of alternative schedules which meet all of the instrument and science-related constraints. With this algorithm, the IUE can still be scheduled by a single person using a standard workstation, as it has been. We believe that this software could could be adapted to a more complex mission while retaining the IUE's high flexibility and efficiency and scientific return of future satellite missions.

Mccollum, Bruce↗

DOE OSTI2025

Integrating Ultra-Coarse-Grained Protein Models into Accessible Workflows for Multiscale Molecular Dynamics

To capture protein conformational transitions using molecular dynamics (MD), several simulation resolutions covering different spatial and temporal scales are typically needed. All-atom (AA) simulations provide fine resolution, but are computationally infeasible for large systems over longer durations. Coarse-grained (CG) and ultra-coarse-grained (UCG) models have a lower resolution and computational cost while still being able to conserve essential protein features. Prior work on a Multiscale Machinelearned Modeling Infrastructure (MuMMI) combined both AA and CG simulations to study RAS-RAF protein interactions, leveraging CG models for longer time scales and using AA to investigate unusual conformations in greater detail. However, MuMMI is still resource-intensive, and this study aims to maximize exploration of the protein conformational space while reducing computational cost. In this paper, we build on prior work that integrates UCG models based on heterogeneous elastic network modeling (hENM) into the MuMMI workflow. We demonstrate that UCG models enable accurate sampling of protein conformations, focusing on simulating RAS-RAF protein interactions. Using higher-resolution CG Martini simulation data, we can automatically refine intramolecular interactions in UCG models. We present a scalable Python package that uses fluctuations observed in higher-resolution CG Martini simulations to estimate bond coefficients of the UCG model. We built novel machine learning-based backmapping methods to recover more detailed CG Martini structures from UCG structures, using diffusion models to learn the mapping between scales. Finally, we present UCG-mini-MuMMI, an accessible and less compute-intensive version of MuMMI as a resource for the scientific community. Incorporating UCG models into MD studies is applicable to a broad range of systems and proteins, and our study offers insights into the advantages and limitations of these methods.

Chemical structure↗

DOE OSTI2025

COCOMO2: A Coarse-Grained Model for Interacting Folded and Disordered Proteins

Biomolecular interactions are essential in many biological processes, including complex formation and phase separation processes. Coarse-grained computational models are especially valuable for studying such processes via simulation. Here, we present COCOMO2, an updated residue-based coarse-grained model that extends its applicability from intrinsically disordered peptides to folded proteins. This is accomplished with the introduction of a surface exposure scaling factor, which adjusts interaction strengths based on solvent accessibility, to enable the more realistic modeling of interactions involving folded domains without additional computational costs. COCOMO2 was parametrized directly with solubility and phase separation data to improve its performance on predicting concentration-dependent phase separation for a broader range of biomolecular systems compared to the original version. COCOMO2 enables new applications including the study of condensates that involve IDPs together with folded domains and the study of complex assembly processes. COCOMO2 also provides an expanded foundation for the development of multiscale approaches for modeling biomolecular interactions that span from residue-level to atomistic resolution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Correction to “COCOMO2: A Coarse-Grained Model for Interacting Folded and Disordered Proteins”

Molecular interactions↗

NASA NTRS1987

Chondrules, matrix and coarse-grained chondrule rims in the Allende meteorite - Origin, interrelationships, and possible precursor components

INAA and broad-beam EMPA are used to determine the bulk compositions of 20 chondrules, 13 coarse-grained chondrule rims, and one nonporphyritic CV chondrule (NPCVC) from CV3 Allende (and of one NPCVC each from Leoville and Vigarano). The data are presented in extensive tables and graphs and analyzed in detail. Five probable chondrule precursor components are deduced, and the solar-nebula processes giving rise to them (and probably to the coarse-grained rims as well) are discussed. It is suggested that the formation of the rimmed chondrules involved nebular reheating in space, after the accretion of dusty coatings.

Rubin, Alan E.↗

NASA NTRS1982

An estimate of atmospheric contamination of Allende coarse-grained inclusion 3529Z

Studies conducted by Zaikowski and Schaeffer (1979) have shown that minerals can take up rare gases when exposed to the atmosphere. Herzog et al. (1980) have conducted a laser microprobe study of coarse-grained Ca-Al-rich inclusions from the Allende meteorite. The amount of Ar-40 found in the Allende minerals is less than the equilibrium amount found for a synthetic serpentine by Zaikowski and Schaeffer. The present investigation has the objective to obtain a better estimate for the absorption of atmospheric argon by the minerals in Allende. Ar-38 was used as a tracer to investigate the diffusion of argon into a coarse-grained Ca-Al-rich inclusion from Allende. On the basis of the results obtained in the current investigation, it is believed that atmospheric contamination is not the cause for the extra argon and the above 4.55 G.y. ages in the case of the considered Allende inclusion.

Warasila, R.↗

DOE OSTI2026

Temporal Coarse Graining for Classical Stochastic Noise in Quantum Systems

Simulations of quantum systems with Hamiltonian classical stochastic noise can be challenging when the noise exhibits temporal correlations over a multitude of time scales, such as for 1/f noise in solid-state quantum information processors. Here we present an approach for simulating Hamiltonian classical stochastic noise that performs temporal coarse-graining by effectively integrating out the high-frequency components of the noise. We focus on the case where the stochastic noise can be expressed as a sum of Ornstein-Uhlenbeck processes. Temporal coarse-graining is then achieved by conditioning the stochastic process on a coarse realization of the noise, expressing the conditioned stochastic process in terms of a sum of smooth, deterministic functions and bridge processes with boundaries fixed at zero, and performing the ensemble average over the bridge processes. For Ornstein-Uhlenbeck processes, the deterministic components capture all dependence on the coarse realization, and the stochastic bridge processes are not only independent but taken from the same distribution with correlators that can be expressed analytically, allowing the associated noise propagators to be precomputed once for all simulations. This combination of noise trajectories on a coarse time grid and ensemble averaging over bridge processes has practical advantages, such as a simple concatenation rule, that we highlight with numerical examples.

Albash, Tameem [Sandia National Lab. (SNL-NM), Alb↗